Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=16228
archive.emsl.pnl.gov:chemdb2/63/6/dft-b3lyp-C3H7N5O5-33427.out-2016-1-18-15:35:3
argument 1 = /home/bylaska/SNWC/tntjob_33427/dft-C3H7N5O5-33906-2016-1-7-20:4:18.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_33427
title "swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961 "
echo
start dft-b3lyp-C3H7N5O5-33427
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
N -0.527173 -0.904853 0.385610
N -1.347601 -1.928900 -0.073602
O -2.449345 -2.055682 0.441871
O -0.859944 -2.656624 -0.926826
C 0.589458 -0.587692 -0.543663
C -1.160602 0.258250 1.037557
N -1.129912 1.444892 0.201086
H -2.181835 -0.013018 1.272982
H -0.625945 0.489436 1.957152
N 1.163671 0.683273 -0.156026
H 1.347422 -1.357653 -0.494684
H 0.216569 -0.488658 -1.561642
C 0.243031 1.824038 -0.154037
H 0.626137 2.555782 0.549687
H 0.201757 2.255962 -1.150768
N 2.125937 0.628874 0.878198
O 2.641994 -0.451514 1.099422
O 2.413309 1.685906 1.421693
O -1.839623 1.116783 -1.014554
H -2.565463 1.749108 -1.023113
end
basis "ao basis" cartesian print
* 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 2.126000 2.126000 1.576000 1.576000 2.096000 2.096000 2.126000 1.172000 1.172000 2.126000 1.172000 1.172000 2.096000 1.172000 1.172000 2.126000 1.576000 1.576000 1.576000 1.172000
end
task dft energy ignore
================================================================================
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 = we20961
program = /home/bylaska/bin/nwchem
date = Fri Jan 15 09:53:58 2016
compiled = Thu_Oct_29_12:24:19_2015
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27808
ga revision = 10588
input = /home/bylaska/SNWC/tntjob_33427/dft-C3H7N5O5-33906-2016-1-7-20:4:18.nw
prefix = dft-b3lyp-C3H7N5O5-33427.
data base = /home/bylaska/SNWC/tntjob_33427/dft-b3lyp-C3H7N5O5-33427.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/SNWC/tntjob_33427
0 scratch = .
NWChem Input Module
-------------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
--------------------------------------------------------------------------------
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 N 7.0000 -0.49012846 -0.85217789 0.20152534
2 N 7.0000 -1.31055646 -1.87622489 -0.25768666
3 O 8.0000 -2.41230046 -2.00300689 0.25778634
4 O 8.0000 -0.82289946 -2.60394889 -1.11091066
5 C 6.0000 0.62650254 -0.53501689 -0.72774766
6 C 6.0000 -1.12355746 0.31092511 0.85347234
7 N 7.0000 -1.09286746 1.49756711 0.01700134
8 H 1.0000 -2.14479046 0.03965711 1.08889734
9 H 1.0000 -0.58890046 0.54211111 1.77306734
10 N 7.0000 1.20071554 0.73594811 -0.34011066
11 H 1.0000 1.38446654 -1.30497789 -0.67876866
12 H 1.0000 0.25361354 -0.43598289 -1.74572666
13 C 6.0000 0.28007554 1.87671311 -0.33812166
14 H 1.0000 0.66318154 2.60845711 0.36560234
15 H 1.0000 0.23880154 2.30863711 -1.33485266
16 N 7.0000 2.16298154 0.68154911 0.69411334
17 O 8.0000 2.67903854 -0.39883889 0.91533734
18 O 8.0000 2.45035354 1.73858111 1.23760834
19 O 8.0000 -1.80257846 1.16945811 -1.19863866
20 H 1.0000 -2.52841846 1.80178311 -1.20719766
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 921.0601073868
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 1.39020
2 Stretch 1 5 1.48694
3 Stretch 1 6 1.47617
4 Stretch 2 3 1.22296
5 Stretch 2 4 1.22286
6 Stretch 5 10 1.44753
7 Stretch 5 11 1.08155
8 Stretch 5 12 1.08864
9 Stretch 6 7 1.45215
10 Stretch 6 8 1.08256
11 Stretch 6 9 1.08856
12 Stretch 7 13 1.46794
13 Stretch 7 19 1.44538
14 Stretch 10 13 1.46592
15 Stretch 10 16 1.41370
16 Stretch 13 14 1.08510
17 Stretch 13 15 1.08708
18 Stretch 16 17 1.21758
19 Stretch 16 18 1.22282
20 Stretch 19 20 0.96268
21 Bend 1 2 3 117.95601
22 Bend 1 2 4 115.68952
23 Bend 1 5 10 108.53087
24 Bend 1 5 11 110.25087
25 Bend 1 5 12 110.27773
26 Bend 1 6 7 112.35784
27 Bend 1 6 8 107.66217
28 Bend 1 6 9 109.24903
29 Bend 2 1 5 113.19499
30 Bend 2 1 6 118.23225
31 Bend 3 2 4 126.27464
32 Bend 5 1 6 115.47942
33 Bend 5 10 13 115.75371
34 Bend 5 10 16 115.60329
35 Bend 6 7 13 111.72661
36 Bend 6 7 19 106.77338
37 Bend 7 6 8 110.48549
38 Bend 7 6 9 107.61897
39 Bend 7 13 10 112.75060
40 Bend 7 13 14 110.33420
41 Bend 7 13 15 106.79372
42 Bend 7 19 20 103.21411
43 Bend 8 6 9 109.44123
44 Bend 10 5 11 109.56897
45 Bend 10 5 12 107.84316
46 Bend 10 13 14 107.69346
47 Bend 10 13 15 109.37782
48 Bend 10 16 17 117.10112
49 Bend 10 16 18 116.86290
50 Bend 11 5 12 110.31352
51 Bend 13 7 19 108.32520
52 Bend 13 10 16 117.15728
53 Bend 14 13 15 109.88296
54 Bend 17 16 18 125.92065
55 Torsion 1 5 10 13 -58.62764
56 Torsion 1 5 10 16 83.85075
57 Torsion 1 6 7 13 -58.76635
58 Torsion 1 6 7 19 59.50198
59 Torsion 2 1 5 10 165.60645
60 Torsion 2 1 5 11 -74.38050
61 Torsion 2 1 5 12 47.67829
62 Torsion 2 1 6 7 -107.43939
63 Torsion 2 1 6 8 14.43805
64 Torsion 2 1 6 9 133.20046
65 Torsion 3 2 1 5 -163.23842
66 Torsion 3 2 1 6 -23.66128
67 Torsion 4 2 1 5 19.80486
68 Torsion 4 2 1 6 159.38201
69 Torsion 5 1 6 7 31.24359
70 Torsion 5 1 6 8 153.12103
71 Torsion 5 1 6 9 -88.11657
72 Torsion 5 10 13 7 32.43240
73 Torsion 5 10 13 14 154.39059
74 Torsion 5 10 13 15 -86.22753
75 Torsion 5 10 16 17 18.97411
76 Torsion 5 10 16 18 -164.69644
77 Torsion 6 1 5 10 24.86604
78 Torsion 6 1 5 11 144.87909
79 Torsion 6 1 5 12 -93.06212
80 Torsion 6 7 13 10 26.74913
81 Torsion 6 7 13 14 -93.70673
82 Torsion 6 7 13 15 146.90639
83 Torsion 6 7 19 20 119.56866
84 Torsion 7 13 10 16 -109.44767
85 Torsion 8 6 7 13 -179.02317
86 Torsion 8 6 7 19 -60.75484
87 Torsion 9 6 7 13 61.54123
88 Torsion 9 6 7 19 179.80956
89 Torsion 10 13 7 19 -90.58848
90 Torsion 11 5 10 13 -179.06463
91 Torsion 11 5 10 16 -36.58623
92 Torsion 12 5 10 13 60.83729
93 Torsion 12 5 10 16 -156.68431
94 Torsion 13 7 19 20 -119.95973
95 Torsion 13 10 16 17 160.91087
96 Torsion 13 10 16 18 -22.75968
97 Torsion 14 13 7 19 148.95567
98 Torsion 14 13 10 16 12.51052
99 Torsion 15 13 7 19 29.56878
100 Torsion 15 13 10 16 131.89240
XYZ format geometry
-------------------
20
geometry
N -0.49012846 -0.85217789 0.20152534
N -1.31055646 -1.87622489 -0.25768666
O -2.41230046 -2.00300689 0.25778634
O -0.82289946 -2.60394889 -1.11091066
C 0.62650254 -0.53501689 -0.72774766
C -1.12355746 0.31092511 0.85347234
N -1.09286746 1.49756711 0.01700134
H -2.14479046 0.03965711 1.08889734
H -0.58890046 0.54211111 1.77306734
N 1.20071554 0.73594811 -0.34011066
H 1.38446654 -1.30497789 -0.67876866
H 0.25361354 -0.43598289 -1.74572666
C 0.28007554 1.87671311 -0.33812166
H 0.66318154 2.60845711 0.36560234
H 0.23880154 2.30863711 -1.33485266
N 2.16298154 0.68154911 0.69411334
O 2.67903854 -0.39883889 0.91533734
O 2.45035354 1.73858111 1.23760834
O -1.80257846 1.16945811 -1.19863866
H -2.52841846 1.80178311 -1.20719766
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 N | 2.62709 | 1.39020
3 O | 2 N | 2.31106 | 1.22296
4 O | 2 N | 2.31087 | 1.22286
5 C | 1 N | 2.80992 | 1.48694
6 C | 1 N | 2.78956 | 1.47617
7 N | 6 C | 2.74417 | 1.45215
8 H | 6 C | 2.04573 | 1.08256
9 H | 6 C | 2.05708 | 1.08856
10 N | 5 C | 2.73543 | 1.44753
11 H | 5 C | 2.04383 | 1.08155
12 H | 5 C | 2.05723 | 1.08864
13 C | 7 N | 2.77400 | 1.46794
13 C | 10 N | 2.77019 | 1.46592
14 H | 13 C | 2.05055 | 1.08510
15 H | 13 C | 2.05428 | 1.08708
16 N | 10 N | 2.67150 | 1.41370
17 O | 16 N | 2.30089 | 1.21758
18 O | 16 N | 2.31079 | 1.22282
19 O | 7 N | 2.73137 | 1.44538
20 H | 19 O | 1.81920 | 0.96268
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 N | 1 N | 5 C | 113.19
2 N | 1 N | 6 C | 118.23
5 C | 1 N | 6 C | 115.48
1 N | 2 N | 3 O | 117.96
1 N | 2 N | 4 O | 115.69
3 O | 2 N | 4 O | 126.27
1 N | 5 C | 10 N | 108.53
1 N | 5 C | 11 H | 110.25
1 N | 5 C | 12 H | 110.28
10 N | 5 C | 11 H | 109.57
10 N | 5 C | 12 H | 107.84
11 H | 5 C | 12 H | 110.31
1 N | 6 C | 7 N | 112.36
1 N | 6 C | 8 H | 107.66
1 N | 6 C | 9 H | 109.25
7 N | 6 C | 8 H | 110.49
7 N | 6 C | 9 H | 107.62
8 H | 6 C | 9 H | 109.44
6 C | 7 N | 13 C | 111.73
6 C | 7 N | 19 O | 106.77
13 C | 7 N | 19 O | 108.33
5 C | 10 N | 13 C | 115.75
5 C | 10 N | 16 N | 115.60
13 C | 10 N | 16 N | 117.16
7 N | 13 C | 10 N | 112.75
7 N | 13 C | 14 H | 110.33
7 N | 13 C | 15 H | 106.79
10 N | 13 C | 14 H | 107.69
10 N | 13 C | 15 H | 109.38
14 H | 13 C | 15 H | 109.88
10 N | 16 N | 17 O | 117.10
10 N | 16 N | 18 O | 116.86
17 O | 16 N | 18 O | 125.92
7 N | 19 O | 20 H | 103.21
------------------------------------------------------------------------------
number of included internuclear angles: 34
==============================================================================
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311++G(2d,2p) on all atoms
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
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 N 7.0000 -0.49012846 -0.85217789 0.20152534
2 N 7.0000 -1.31055646 -1.87622489 -0.25768666
3 O 8.0000 -2.41230046 -2.00300689 0.25778634
4 O 8.0000 -0.82289946 -2.60394889 -1.11091066
5 C 6.0000 0.62650254 -0.53501689 -0.72774766
6 C 6.0000 -1.12355746 0.31092511 0.85347234
7 N 7.0000 -1.09286746 1.49756711 0.01700134
8 H 1.0000 -2.14479046 0.03965711 1.08889734
9 H 1.0000 -0.58890046 0.54211111 1.77306734
10 N 7.0000 1.20071554 0.73594811 -0.34011066
11 H 1.0000 1.38446654 -1.30497789 -0.67876866
12 H 1.0000 0.25361354 -0.43598289 -1.74572666
13 C 6.0000 0.28007554 1.87671311 -0.33812166
14 H 1.0000 0.66318154 2.60845711 0.36560234
15 H 1.0000 0.23880154 2.30863711 -1.33485266
16 N 7.0000 2.16298154 0.68154911 0.69411334
17 O 8.0000 2.67903854 -0.39883889 0.91533734
18 O 8.0000 2.45035354 1.73858111 1.23760834
19 O 8.0000 -1.80257846 1.16945811 -1.19863866
20 H 1.0000 -2.52841846 1.80178311 -1.20719766
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 921.0601073868
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Basis "ao basis" -> "ao basis" (cartesian)
-----
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
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
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -761.93484944
Non-variational initial energy
------------------------------
Total energy = -768.777651
1-e energy = -2875.405863
2-e energy = 1185.568105
HOMO = -0.250207
LUMO = -0.009755
Time after variat. SCF: 24.6
Time prior to 1st pass: 24.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -767.7735416993 -1.69D+03 9.81D-03 7.48D+00 193.2
d= 0,ls=0.0,diis 2 -766.1932467094 1.58D+00 7.49D-03 2.58D+01 364.9
d= 0,ls=0.0,diis 3 -768.3040658315 -2.11D+00 2.30D-03 6.75D-01 534.7
d= 0,ls=0.0,diis 4 -768.3223239094 -1.83D-02 1.10D-03 4.58D-01 704.3
d= 0,ls=0.0,diis 5 -768.3654689029 -4.31D-02 5.72D-04 1.65D-02 896.8
Resetting Diis
d= 0,ls=0.0,diis 6 -768.3665688344 -1.10D-03 2.75D-04 4.87D-03 1089.4
d= 0,ls=0.0,diis 7 -768.3669455824 -3.77D-04 2.85D-04 8.60D-04 1282.0
d= 0,ls=0.0,diis 8 -768.3665063716 4.39D-04 1.10D-04 5.52D-03 1474.6
d= 0,ls=0.0,diis 9 -768.3670238136 -5.17D-04 1.86D-05 6.50D-05 1667.1
d= 0,ls=0.0,diis 10 -768.3670297593 -5.95D-06 7.84D-06 5.56D-06 1859.7
d= 0,ls=0.0,diis 11 -768.3670302541 -4.95D-07 6.10D-06 4.24D-07 2052.3
Total DFT energy = -768.367030254123
One electron energy = -2878.212402707049
Coulomb energy = 1285.108229381252
Exchange-Corr. energy = -96.322964315148
Nuclear repulsion energy = 921.060107386822
Numeric. integr. density = 99.999962305495
Total iterative time = 2027.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028097D+01
MO Center= -1.1D+00, 3.1D-01, 8.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565315 6 C s 147 0.452752 6 C s
Vector 14 Occ=2.000000D+00 E=-1.279704D+00
MO Center= 2.3D+00, 6.6D-01, 8.1D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404054 16 N s 356 0.256021 17 O s
385 0.249167 18 O s
Vector 15 Occ=2.000000D+00 E=-1.266204D+00
MO Center= -1.4D+00, -2.0D+00, -3.1D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407002 2 N s 93 0.252340 4 O s
64 0.246852 3 O s
Vector 16 Occ=2.000000D+00 E=-1.119207D+00
MO Center= -1.4D+00, 1.2D+00, -7.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422711 19 O s 180 0.286570 7 N s
418 0.283255 19 O s
Vector 17 Occ=2.000000D+00 E=-1.098835D+00
MO Center= 2.4D+00, 6.9D-01, 9.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.355011 18 O s 356 0.346924 17 O s
389 -0.253820 18 O s 360 0.249212 17 O s
329 -0.213754 16 N py 325 -0.151539 16 N py
Vector 18 Occ=2.000000D+00 E=-1.084512D+00
MO Center= -1.5D+00, -2.1D+00, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.357077 3 O s 93 -0.343604 4 O s
68 0.257571 3 O s 97 -0.249336 4 O s
36 -0.161141 2 N px
Vector 19 Occ=2.000000D+00 E=-1.036222D+00
MO Center= 2.9D-01, 2.5D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.320625 10 N s 6 0.228833 1 N s
414 -0.186984 19 O s 122 0.161976 5 C s
233 0.157401 10 N s
Vector 20 Occ=2.000000D+00 E=-9.808723D-01
MO Center= -1.9D-02, -3.5D-01, 3.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359650 1 N s 229 -0.282471 10 N s
Vector 21 Occ=2.000000D+00 E=-9.077865D-01
MO Center= -8.1D-01, 1.0D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335350 7 N s 414 -0.258654 19 O s
418 -0.198519 19 O s 151 0.172413 6 C s
278 0.165000 13 C s 184 0.162201 7 N s
Vector 22 Occ=2.000000D+00 E=-7.903779D-01
MO Center= 7.6D-01, 2.2D-01, -2.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297541 5 C s 327 -0.208504 16 N s
151 -0.168588 6 C s
Vector 23 Occ=2.000000D+00 E=-7.862444D-01
MO Center= -3.4D-01, 2.0D-01, -7.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.290071 13 C s 151 -0.234004 6 C s
35 0.175721 2 N s 122 -0.169265 5 C s
Vector 24 Occ=2.000000D+00 E=-7.155907D-01
MO Center= -1.9D-01, 4.8D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.260777 7 N s 151 -0.190610 6 C s
278 -0.168696 13 C s
Vector 25 Occ=2.000000D+00 E=-6.609411D-01
MO Center= -2.0D-02, -3.9D-02, 2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207753 2 N s 229 0.186746 10 N s
6 -0.181076 1 N s 327 -0.169046 16 N s
64 -0.155170 3 O s
Vector 26 Occ=2.000000D+00 E=-6.141005D-01
MO Center= -8.8D-02, 6.1D-01, -9.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.174783 5 C s
Vector 27 Occ=2.000000D+00 E=-6.041106D-01
MO Center= 1.1D+00, 3.0D-01, 2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.173707 16 N s 389 -0.172945 18 O s
385 -0.171805 18 O s 360 -0.169961 17 O s
328 0.162963 16 N px 356 -0.159559 17 O s
Vector 28 Occ=2.000000D+00 E=-6.016230D-01
MO Center= 5.1D-01, -1.1D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.172212 16 N pz 35 0.169172 2 N s
97 -0.169240 4 O s 360 -0.164384 17 O s
93 -0.156937 4 O s 389 -0.155493 18 O s
356 -0.152036 17 O s
Vector 29 Occ=2.000000D+00 E=-5.855805D-01
MO Center= -1.2D-01, -9.0D-02, 1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.135818 1 N pz 231 -0.125187 10 N py
Vector 30 Occ=2.000000D+00 E=-5.796138D-01
MO Center= -3.1D-01, -1.1D+00, -4.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.171383 4 O s 38 0.166549 2 N pz
93 0.161026 4 O s 68 0.159149 3 O s
330 0.151355 16 N pz
Vector 31 Occ=2.000000D+00 E=-5.684568D-01
MO Center= 3.7D-01, -2.0D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.152434 16 N px
Vector 32 Occ=2.000000D+00 E=-5.565799D-01
MO Center= 4.1D-02, 2.7D-01, -5.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.132113 2 N py 237 0.128644 10 N s
415 -0.125529 19 O px 389 0.122442 18 O s
Vector 33 Occ=2.000000D+00 E=-5.424162D-01
MO Center= 3.3D-01, -4.6D-01, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.177925 17 O s 97 0.172471 4 O s
329 0.169981 16 N py 389 -0.164117 18 O s
Vector 34 Occ=2.000000D+00 E=-5.273109D-01
MO Center= -4.3D-01, -6.1D-01, 3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.177984 3 O s 65 -0.162647 3 O px
38 -0.156359 2 N pz 97 -0.156838 4 O s
Vector 35 Occ=2.000000D+00 E=-5.067606D-01
MO Center= -8.6D-01, 7.9D-01, -5.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.182983 19 O s 414 0.156130 19 O s
181 0.152293 7 N px
Vector 36 Occ=2.000000D+00 E=-4.859221D-01
MO Center= -5.3D-01, -1.2D-01, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.175385 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.755467D-01
MO Center= -1.2D-01, 5.0D-01, -6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.176953 19 O py 123 -0.159367 5 C px
418 -0.152176 19 O s
Vector 38 Occ=2.000000D+00 E=-4.622532D-01
MO Center= -6.7D-02, 1.2D+00, -4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.212317 13 C pz 313 -0.183482 15 H s
285 0.158687 13 C pz 277 0.151952 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.542266D-01
MO Center= 2.6D-01, 1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.167295 5 C py 254 -0.157803 11 H s
Vector 40 Occ=2.000000D+00 E=-4.431968D-01
MO Center= -8.1D-01, 5.3D-01, 4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.220727 6 C px 205 -0.190090 8 H s
156 0.175309 6 C px 148 0.158266 6 C px
Vector 41 Occ=2.000000D+00 E=-3.770065D-01
MO Center= 5.8D-01, 1.6D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.175308 17 O pz 229 0.172032 10 N s
230 0.155682 10 N px 363 0.154508 17 O pz
234 0.152514 10 N px
Vector 42 Occ=2.000000D+00 E=-3.595551D-01
MO Center= 7.6D-01, -3.5D-01, 3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.213234 10 N s 14 -0.170134 1 N s
357 0.155999 17 O px 386 0.156564 18 O px
43 0.151165 2 N s
Vector 43 Occ=2.000000D+00 E=-3.519499D-01
MO Center= -1.1D+00, 1.1D+00, -7.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.252418 19 O py 420 0.243099 19 O py
415 0.219643 19 O px 419 0.204142 19 O px
417 -0.191884 19 O pz 421 -0.184791 19 O pz
412 0.175115 19 O py 411 0.152170 19 O px
Vector 44 Occ=2.000000D+00 E=-3.483287D-01
MO Center= 2.2D+00, 6.6D-01, 8.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 0.240487 18 O pz 359 -0.221119 17 O pz
392 0.217545 18 O pz 43 -0.211432 2 N s
357 0.204370 17 O px 363 -0.198567 17 O pz
361 0.185986 17 O px 286 0.179651 13 C s
237 0.176291 10 N s 386 -0.167741 18 O px
Vector 45 Occ=2.000000D+00 E=-3.346388D-01
MO Center= -1.2D+00, -1.9D+00, -3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.218405 4 O pz 66 0.205371 3 O py
67 -0.194023 3 O pz 100 0.194718 4 O pz
70 0.187763 3 O py 71 -0.172163 3 O pz
159 0.169272 6 C s 94 0.162268 4 O px
335 0.156711 16 N s 155 0.154286 6 C s
Vector 46 Occ=2.000000D+00 E=-3.323377D-01
MO Center= -2.9D-01, -6.1D-01, 3.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.191016 4 O py 386 -0.179506 18 O px
390 -0.171648 18 O px 99 0.168497 4 O py
Vector 47 Occ=2.000000D+00 E=-3.244800D-01
MO Center= 1.8D+00, 3.0D-01, 6.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.192002 17 O px 357 0.188997 17 O px
359 0.182054 17 O pz 363 0.176381 17 O pz
387 0.176882 18 O py 358 0.171183 17 O py
237 0.164596 10 N s
Vector 48 Occ=2.000000D+00 E=-3.166082D-01
MO Center= -1.2D+00, -1.7D+00, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.261895 3 O py 94 -0.254874 4 O px
70 0.249812 3 O py 98 -0.228135 4 O px
62 0.180659 3 O py 90 -0.177884 4 O px
237 0.170530 10 N s
Vector 49 Occ=2.000000D+00 E=-3.091274D-01
MO Center= -3.0D-01, -5.3D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.228403 1 N pz 13 0.195975 1 N pz
67 -0.163659 3 O pz 236 0.156812 10 N pz
335 0.155584 16 N s 5 0.151460 1 N pz
Vector 50 Occ=2.000000D+00 E=-2.868066D-01
MO Center= -6.8D-01, 7.5D-01, -3.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.250631 7 N py 182 0.241427 7 N py
185 -0.167820 7 N px 178 0.165274 7 N py
Vector 51 Occ=0.000000D+00 E=-8.895564D-02
MO Center= 2.2D+00, 6.5D-01, 7.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.470972 6 C s 334 0.314955 16 N pz
332 -0.304343 16 N px 286 -0.288661 13 C s
330 0.269805 16 N pz 328 -0.256232 16 N px
217 -0.218256 9 H s 237 0.199020 10 N s
363 -0.196493 17 O pz 361 0.193783 17 O px
Vector 52 Occ=0.000000D+00 E=-7.351647D-02
MO Center= -1.3D+00, -1.9D+00, -2.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.592107 6 C s 130 0.587618 5 C s
43 0.458104 2 N s 237 -0.321518 10 N s
42 -0.318945 2 N pz 38 -0.272332 2 N pz
286 0.264581 13 C s 16 0.251509 1 N py
41 0.250848 2 N py 37 0.214431 2 N py
Vector 53 Occ=0.000000D+00 E=-2.988210D-02
MO Center= -2.0D+00, 2.0D+00, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.144611 13 C s 159 2.304581 6 C s
441 -0.905411 20 H s 43 -0.843659 2 N s
315 -0.761501 15 H s 188 -0.695179 7 N s
207 -0.666965 8 H s 335 -0.655438 16 N s
305 -0.573084 14 H s 266 -0.535046 12 H s
Vector 54 Occ=0.000000D+00 E=-4.271896D-03
MO Center= 3.2D-02, 1.4D+00, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.405645 13 C s 130 2.431947 5 C s
217 -1.517570 9 H s 315 -1.363004 15 H s
237 -1.302832 10 N s 256 -1.144048 11 H s
305 -1.048546 14 H s 441 0.965063 20 H s
14 -0.767122 1 N s 162 0.764473 6 C pz
Vector 55 Occ=0.000000D+00 E=-1.806029D-03
MO Center= -7.0D-02, 1.3D+00, -9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.935211 6 C s 130 -3.122397 5 C s
315 2.967690 15 H s 286 -2.566285 13 C s
217 -2.136801 9 H s 266 1.727034 12 H s
289 1.687080 13 C pz 305 -1.389163 14 H s
207 -0.914626 8 H s 131 0.817129 5 C px
Vector 56 Occ=0.000000D+00 E= 8.721868D-03
MO Center= 1.8D-01, 1.2D+00, -8.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.187648 5 C s 286 -6.776663 13 C s
266 -2.426551 12 H s 305 2.091329 14 H s
315 1.729858 15 H s 14 -1.475844 1 N s
256 -1.413600 11 H s 126 1.254429 5 C s
159 1.091824 6 C s 207 -1.088387 8 H s
Vector 57 Occ=0.000000D+00 E= 1.801602D-02
MO Center= -1.3D+00, 6.5D-01, 7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -3.501093 8 H s 159 3.440834 6 C s
286 -1.859014 13 C s 130 -1.824191 5 C s
256 1.728734 11 H s 188 1.556178 7 N s
161 -1.338868 6 C py 160 -1.265196 6 C px
217 1.133622 9 H s 335 1.057553 16 N s
Vector 58 Occ=0.000000D+00 E= 2.698537D-02
MO Center= 3.6D-01, 1.3D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.852302 6 C s 130 -3.783699 5 C s
188 -3.730360 7 N s 256 3.235092 11 H s
217 -3.144708 9 H s 315 -2.494217 15 H s
305 2.166107 14 H s 160 2.057255 6 C px
133 -1.695383 5 C pz 289 -1.668461 13 C pz
Vector 59 Occ=0.000000D+00 E= 3.176023D-02
MO Center= -9.1D-01, 2.8D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.558107 13 C s 207 -4.883978 8 H s
160 -3.881431 6 C px 217 3.188185 9 H s
256 -2.704698 11 H s 159 -2.431810 6 C s
266 2.432914 12 H s 237 -2.337671 10 N s
288 -2.079250 13 C py 131 1.887528 5 C px
Vector 60 Occ=0.000000D+00 E= 3.782921D-02
MO Center= 4.1D-01, 9.6D-01, -6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.969676 5 C s 266 -5.381288 12 H s
305 -5.291126 14 H s 315 4.347430 15 H s
256 4.317048 11 H s 289 3.674942 13 C pz
159 -3.641173 6 C s 131 -3.279157 5 C px
132 3.083458 5 C py 237 -1.769739 10 N s
Vector 61 Occ=0.000000D+00 E= 4.071522D-02
MO Center= 8.7D-01, 8.8D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.905942 6 C s 286 -2.499535 13 C s
287 1.995861 13 C px 43 -1.733246 2 N s
130 1.727516 5 C s 266 -1.585147 12 H s
217 -1.433287 9 H s 160 1.294836 6 C px
240 1.184456 10 N pz 14 -1.153369 1 N s
Vector 62 Occ=0.000000D+00 E= 5.620308D-02
MO Center= -3.5D-01, -2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.368056 6 C s 188 -4.282397 7 N s
286 3.411621 13 C s 130 2.520540 5 C s
162 -2.009318 6 C pz 256 -1.943413 11 H s
43 -1.895520 2 N s 315 -1.616463 15 H s
160 1.528188 6 C px 133 1.389138 5 C pz
Vector 63 Occ=0.000000D+00 E= 6.841578D-02
MO Center= -5.7D-02, 6.0D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.806330 6 C s 188 -3.804625 7 N s
266 -3.770937 12 H s 130 3.641320 5 C s
162 -3.070754 6 C pz 14 -2.316336 1 N s
217 2.309806 9 H s 133 -2.240823 5 C pz
315 -2.067471 15 H s 335 -1.673773 16 N s
Vector 64 Occ=0.000000D+00 E= 7.435828D-02
MO Center= -7.5D-01, 1.4D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.162396 5 C s 237 -5.337192 10 N s
315 4.119201 15 H s 14 -3.789122 1 N s
289 3.748995 13 C pz 217 -3.607699 9 H s
305 -3.438596 14 H s 422 -3.006326 19 O s
286 2.811288 13 C s 159 2.789491 6 C s
Vector 65 Occ=0.000000D+00 E= 8.438256D-02
MO Center= -3.3D-01, 3.5D-01, -2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.608179 5 C s 237 -4.769798 10 N s
207 -4.537015 8 H s 131 -4.271797 5 C px
160 -3.854358 6 C px 188 -3.731613 7 N s
286 3.192157 13 C s 266 -3.077604 12 H s
14 -2.817641 1 N s 256 2.500891 11 H s
Vector 66 Occ=0.000000D+00 E= 8.798423D-02
MO Center= -4.6D-01, 6.0D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.257750 13 C s 130 7.551358 5 C s
315 -6.060616 15 H s 188 -5.545882 7 N s
237 -4.950781 10 N s 14 -4.758420 1 N s
43 3.305739 2 N s 305 3.118222 14 H s
289 -3.072303 13 C pz 161 -2.609028 6 C py
Vector 67 Occ=0.000000D+00 E= 9.027316D-02
MO Center= 1.1D-01, 5.4D-01, 9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.627848 6 C s 130 -11.342799 5 C s
160 7.244658 6 C px 217 -5.765924 9 H s
286 4.619996 13 C s 237 -4.546074 10 N s
207 4.385223 8 H s 43 -4.121717 2 N s
188 -3.017037 7 N s 132 -2.474354 5 C py
Vector 68 Occ=0.000000D+00 E= 9.577834D-02
MO Center= -4.0D-02, -7.9D-02, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.592930 6 C s 335 8.263975 16 N s
130 -7.285393 5 C s 131 4.720856 5 C px
256 -4.728462 11 H s 207 -4.520912 8 H s
305 -4.525295 14 H s 266 4.061221 12 H s
43 4.012718 2 N s 237 -3.574830 10 N s
Vector 69 Occ=0.000000D+00 E= 9.920263D-02
MO Center= 5.6D-01, 4.9D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.255554 6 C s 188 -5.715436 7 N s
266 5.380765 12 H s 43 -5.096892 2 N s
237 4.890555 10 N s 286 -4.373108 13 C s
288 4.017929 13 C py 305 -3.493731 14 H s
160 3.186375 6 C px 133 3.098383 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.028554D-01
MO Center= -2.5D-01, -7.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.835740 1 N s 130 6.433395 5 C s
132 5.666628 5 C py 159 -4.709964 6 C s
335 -4.599457 16 N s 256 4.276494 11 H s
72 -3.875532 3 O s 44 -3.771766 2 N px
266 -2.999208 12 H s 45 -2.975305 2 N py
Vector 71 Occ=0.000000D+00 E= 1.055867D-01
MO Center= 3.9D-01, 1.2D+00, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.603873 13 C s 130 -17.108219 5 C s
14 8.501201 1 N s 159 -6.947784 6 C s
288 -5.222997 13 C py 132 -4.392977 5 C py
315 -4.086160 15 H s 239 -3.885056 10 N py
188 -3.693056 7 N s 237 3.295887 10 N s
Vector 72 Occ=0.000000D+00 E= 1.124087D-01
MO Center= -1.5D-01, 1.3D+00, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.382762 6 C s 237 12.785041 10 N s
286 -12.659699 13 C s 130 -6.777698 5 C s
335 -5.735154 16 N s 217 -4.369058 9 H s
305 3.776446 14 H s 422 -3.773070 19 O s
133 -3.013531 5 C pz 240 2.932976 10 N pz
Vector 73 Occ=0.000000D+00 E= 1.146919D-01
MO Center= -6.9D-01, 1.1D+00, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.160009 5 C s 43 8.293765 2 N s
286 7.527232 13 C s 162 7.132254 6 C pz
217 -6.905728 9 H s 14 -6.347034 1 N s
159 -4.726979 6 C s 188 4.450482 7 N s
237 -4.141359 10 N s 131 -2.778964 5 C px
Vector 74 Occ=0.000000D+00 E= 1.167141D-01
MO Center= 1.2D+00, -7.0D-02, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.475555 5 C s 159 -8.732478 6 C s
256 -7.431194 11 H s 133 6.105018 5 C pz
43 6.063207 2 N s 237 -4.425395 10 N s
14 -4.053796 1 N s 266 3.916979 12 H s
131 3.617160 5 C px 337 3.514853 16 N py
Vector 75 Occ=0.000000D+00 E= 1.208039D-01
MO Center= -4.7D-01, 3.0D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.511719 5 C s 217 5.438429 9 H s
315 -4.279705 15 H s 43 -3.777584 2 N s
188 3.629887 7 N s 207 -3.485807 8 H s
160 -3.279107 6 C px 288 3.242159 13 C py
14 2.956945 1 N s 289 -2.939214 13 C pz
Vector 76 Occ=0.000000D+00 E= 1.230138D-01
MO Center= -1.1D+00, 2.4D-03, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.693024 5 C s 286 -9.374394 13 C s
207 8.958509 8 H s 160 8.190918 6 C px
266 -5.622461 12 H s 237 4.892700 10 N s
43 -4.828748 2 N s 289 -4.062101 13 C pz
217 -4.014363 9 H s 161 3.380929 6 C py
Vector 77 Occ=0.000000D+00 E= 1.289030D-01
MO Center= -4.0D-01, -2.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.406969 5 C s 159 -7.517006 6 C s
160 -5.800865 6 C px 266 -4.984140 12 H s
207 -4.670082 8 H s 289 4.665803 13 C pz
237 -4.631509 10 N s 335 4.388611 16 N s
286 4.283177 13 C s 101 -3.678055 4 O s
Vector 78 Occ=0.000000D+00 E= 1.317303D-01
MO Center= -4.9D-02, 2.7D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.880230 5 C s 159 -9.016409 6 C s
315 8.409804 15 H s 188 7.976685 7 N s
266 -7.500595 12 H s 289 7.283663 13 C pz
305 -5.810175 14 H s 133 -4.438446 5 C pz
43 4.249383 2 N s 14 -3.532356 1 N s
Vector 79 Occ=0.000000D+00 E= 1.378849D-01
MO Center= 3.0D-01, -1.4D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.174313 11 H s 159 7.118628 6 C s
131 5.263046 5 C px 305 5.248993 14 H s
188 -5.184599 7 N s 132 -4.614470 5 C py
337 -4.148285 16 N py 364 -3.791060 17 O s
126 3.406834 5 C s 239 3.118666 10 N py
Vector 80 Occ=0.000000D+00 E= 1.424612D-01
MO Center= 2.7D-01, 3.9D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 12.431989 13 C s 188 -8.460320 7 N s
335 -5.291141 16 N s 256 -4.244645 11 H s
159 -4.105142 6 C s 237 4.004032 10 N s
305 -3.951755 14 H s 130 3.841533 5 C s
72 -3.797511 3 O s 132 -3.605194 5 C py
Vector 81 Occ=0.000000D+00 E= 1.525892D-01
MO Center= -3.1D-01, 3.4D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.198560 6 C s 188 -13.689717 7 N s
14 -8.864258 1 N s 286 -7.446339 13 C s
422 7.089027 19 O s 237 6.435679 10 N s
266 -5.273223 12 H s 337 5.153730 16 N py
256 5.018311 11 H s 364 4.644195 17 O s
Vector 82 Occ=0.000000D+00 E= 1.622569D-01
MO Center= -1.0D-01, -2.0D-01, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.506528 2 N s 14 -12.189312 1 N s
130 -7.699566 5 C s 44 7.211467 2 N px
286 5.442550 13 C s 16 4.960235 1 N py
72 4.205175 3 O s 101 -4.098757 4 O s
162 -3.706042 6 C pz 17 3.673552 1 N pz
Vector 83 Occ=0.000000D+00 E= 1.672459D-01
MO Center= 2.9D-01, -5.3D-02, 8.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.362853 5 C s 43 12.543721 2 N s
14 -11.366529 1 N s 159 8.916256 6 C s
132 -7.265484 5 C py 286 6.493783 13 C s
393 6.173803 18 O s 337 -6.066577 16 N py
237 5.825441 10 N s 364 -5.836492 17 O s
Vector 84 Occ=0.000000D+00 E= 1.705414D-01
MO Center= 1.9D-02, 2.0D-01, -1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.098420 5 C s 159 -14.954572 6 C s
237 -9.255440 10 N s 43 7.593407 2 N s
72 -5.951307 3 O s 335 5.962491 16 N s
46 5.070699 2 N pz 101 4.916198 4 O s
14 -4.196496 1 N s 16 4.019017 1 N py
Vector 85 Occ=0.000000D+00 E= 1.749295D-01
MO Center= -3.6D-01, 4.9D-01, 5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.087336 16 N s 101 4.239412 4 O s
130 -3.849641 5 C s 43 -3.679070 2 N s
72 -3.474978 3 O s 44 -3.362854 2 N px
237 -3.239226 10 N s 337 3.025571 16 N py
393 -3.033746 18 O s 336 -2.777672 16 N px
Vector 86 Occ=0.000000D+00 E= 1.781159D-01
MO Center= -8.9D-01, -1.2D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.312798 13 C s 188 -9.355435 7 N s
130 -7.924788 5 C s 155 5.787762 6 C s
288 -5.308454 13 C py 422 5.299896 19 O s
190 4.544323 7 N py 237 3.963133 10 N s
335 -3.412825 16 N s 282 2.849816 13 C s
Vector 87 Occ=0.000000D+00 E= 1.857851D-01
MO Center= -1.4D-01, 2.5D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.999692 13 C s 237 9.822902 10 N s
335 -9.547507 16 N s 188 9.451042 7 N s
43 7.427308 2 N s 130 6.586050 5 C s
14 -6.407062 1 N s 161 4.565313 6 C py
282 -4.548879 13 C s 288 4.342552 13 C py
Vector 88 Occ=0.000000D+00 E= 1.963059D-01
MO Center= 7.8D-01, 2.2D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.394774 2 N s 14 -7.986899 1 N s
130 7.543948 5 C s 238 6.491986 10 N px
237 -6.267942 10 N s 188 5.983664 7 N s
126 4.908031 5 C s 217 -3.550134 9 H s
266 -3.504500 12 H s 131 -3.140593 5 C px
Vector 89 Occ=0.000000D+00 E= 2.016418D-01
MO Center= 8.4D-01, 3.6D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.210590 6 C s 130 9.325768 5 C s
43 -9.211296 2 N s 335 8.347681 16 N s
237 -8.245753 10 N s 188 -7.143092 7 N s
162 -4.021402 6 C pz 338 -3.975076 16 N pz
266 -3.599112 12 H s 286 -3.426208 13 C s
Vector 90 Occ=0.000000D+00 E= 2.051905D-01
MO Center= 2.2D-01, 2.7D-02, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.829443 13 C s 130 -11.195268 5 C s
43 8.665147 2 N s 159 -6.581445 6 C s
337 -5.889167 16 N py 288 -4.772456 13 C py
393 4.339101 18 O s 364 -4.188063 17 O s
188 -3.871377 7 N s 133 -3.630883 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.103289D-01
MO Center= -3.1D-01, 1.4D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.946270 2 N s 130 -9.362335 5 C s
286 7.655992 13 C s 159 -6.408637 6 C s
131 6.254023 5 C px 15 4.440693 1 N px
266 3.803765 12 H s 256 -3.779022 11 H s
160 -3.693117 6 C px 188 3.362530 7 N s
Vector 92 Occ=0.000000D+00 E= 2.202999D-01
MO Center= -5.1D-01, -2.5D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.749068 5 C s 286 -10.095171 13 C s
14 -6.442198 1 N s 133 5.407894 5 C pz
288 4.949037 13 C py 337 4.726219 16 N py
237 -4.488428 10 N s 132 3.894708 5 C py
159 3.671590 6 C s 305 -3.394642 14 H s
Vector 93 Occ=0.000000D+00 E= 2.227005D-01
MO Center= -3.6D-01, 8.9D-01, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.185851 6 C s 335 -11.472889 16 N s
188 -7.633405 7 N s 286 6.781955 13 C s
160 5.767304 6 C px 240 3.743402 10 N pz
238 3.660475 10 N px 43 -3.638761 2 N s
162 -3.631770 6 C pz 15 -3.503399 1 N px
Vector 94 Occ=0.000000D+00 E= 2.307369D-01
MO Center= -1.9D-01, 1.7D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.699933 6 C s 335 -8.813747 16 N s
43 -7.825348 2 N s 188 -6.853618 7 N s
237 5.372261 10 N s 17 -5.270993 1 N pz
160 4.966468 6 C px 131 4.823257 5 C px
161 -4.581500 6 C py 191 4.376980 7 N pz
Vector 95 Occ=0.000000D+00 E= 2.376681D-01
MO Center= 9.7D-02, -7.0D-02, -5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.661609 6 C s 286 -11.124105 13 C s
160 8.541488 6 C px 130 -6.856727 5 C s
16 -5.407095 1 N py 188 -4.623902 7 N s
43 -4.519323 2 N s 289 -4.493653 13 C pz
207 3.999212 8 H s 132 3.647260 5 C py
Vector 96 Occ=0.000000D+00 E= 2.413492D-01
MO Center= -7.1D-02, 7.2D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.911649 6 C s 130 -14.602589 5 C s
43 -5.366232 2 N s 162 -5.315778 6 C pz
286 -4.864641 13 C s 14 4.707411 1 N s
132 -4.520245 5 C py 189 4.242192 7 N px
131 4.121050 5 C px 287 3.930539 13 C px
Vector 97 Occ=0.000000D+00 E= 2.482964D-01
MO Center= -4.2D-01, -3.4D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.299845 5 C s 335 -11.710524 16 N s
14 -7.271679 1 N s 43 -4.903413 2 N s
207 4.316795 8 H s 160 4.138538 6 C px
217 -3.531169 9 H s 15 -3.405585 1 N px
240 3.247235 10 N pz 126 3.051759 5 C s
Vector 98 Occ=0.000000D+00 E= 2.520441D-01
MO Center= -1.8D-03, -5.7D-02, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 38.117741 5 C s 159 -27.498342 6 C s
286 -9.576847 13 C s 132 9.476883 5 C py
188 6.579576 7 N s 15 -6.521886 1 N px
43 -6.177561 2 N s 160 -5.629195 6 C px
217 5.065503 9 H s 266 -4.594616 12 H s
Vector 99 Occ=0.000000D+00 E= 2.568910D-01
MO Center= -2.2D-01, -2.8D-02, 9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.423609 6 C s 335 -9.086426 16 N s
43 -8.104925 2 N s 237 5.958216 10 N s
16 -5.795978 1 N py 160 5.772959 6 C px
190 -5.292585 7 N py 238 5.217259 10 N px
422 -4.816170 19 O s 188 4.628965 7 N s
Vector 100 Occ=0.000000D+00 E= 2.615506D-01
MO Center= 3.5D-01, 1.0D+00, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 40.404535 13 C s 159 -26.681440 6 C s
335 -12.220065 16 N s 14 10.923219 1 N s
288 -8.009035 13 C py 160 -7.700547 6 C px
155 -4.263104 6 C s 132 -4.234984 5 C py
217 4.163613 9 H s 130 -4.011246 5 C s
Vector 101 Occ=0.000000D+00 E= 2.648365D-01
MO Center= 5.1D-01, -9.1D-03, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.824158 5 C s 188 6.943142 7 N s
14 -6.483125 1 N s 337 -6.190809 16 N py
364 -4.353894 17 O s 393 4.227857 18 O s
286 3.798650 13 C s 289 3.743263 13 C pz
335 -3.581802 16 N s 256 -3.374597 11 H s
Vector 102 Occ=0.000000D+00 E= 2.714823D-01
MO Center= 5.0D-01, 7.3D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 20.692174 13 C s 237 -16.797590 10 N s
335 12.921516 16 N s 289 6.474139 13 C pz
14 6.239820 1 N s 43 -5.949598 2 N s
16 -5.340995 1 N py 305 -5.098121 14 H s
238 -4.363173 10 N px 189 -4.107791 7 N px
Vector 103 Occ=0.000000D+00 E= 2.774548D-01
MO Center= 3.5D-01, 1.3D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 6.251998 13 C pz 335 -5.527548 16 N s
237 -4.939659 10 N s 315 4.732658 15 H s
238 3.820954 10 N px 160 -3.672231 6 C px
239 3.504369 10 N py 207 -3.450144 8 H s
161 -3.328935 6 C py 314 3.097702 15 H s
Vector 104 Occ=0.000000D+00 E= 2.826581D-01
MO Center= 4.7D-01, 2.2D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 18.960715 10 N s 335 -14.525923 16 N s
130 -12.005328 5 C s 160 8.977666 6 C px
286 -7.338391 13 C s 289 6.889261 13 C pz
133 -6.792567 5 C pz 207 6.597571 8 H s
14 6.354312 1 N s 305 -5.516750 14 H s
Vector 105 Occ=0.000000D+00 E= 2.870321D-01
MO Center= -1.2D-01, 3.2D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.309437 13 C s 130 -18.489699 5 C s
188 -8.914388 7 N s 237 7.795100 10 N s
191 7.356210 7 N pz 239 -6.421578 10 N py
422 5.354426 19 O s 16 -5.236369 1 N py
43 -5.068168 2 N s 315 -4.806022 15 H s
Vector 106 Occ=0.000000D+00 E= 2.946149D-01
MO Center= -3.5D-01, 2.0D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.417678 2 N s 130 -19.360339 5 C s
335 15.180776 16 N s 14 -9.691042 1 N s
286 -8.281365 13 C s 131 7.722398 5 C px
132 -7.424212 5 C py 15 7.358529 1 N px
16 7.374339 1 N py 240 -7.141008 10 N pz
Vector 107 Occ=0.000000D+00 E= 2.963969D-01
MO Center= -1.4D-01, 5.8D-02, 1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.280778 13 C s 43 19.961760 2 N s
130 -17.992145 5 C s 14 -15.851545 1 N s
239 -8.304566 10 N py 132 -7.423376 5 C py
160 6.143617 6 C px 422 -5.531920 19 O s
335 5.110179 16 N s 45 4.725577 2 N py
Vector 108 Occ=0.000000D+00 E= 3.011893D-01
MO Center= -2.4D-01, -5.3D-02, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 34.571000 16 N s 237 -29.018541 10 N s
159 -18.888009 6 C s 188 13.185756 7 N s
240 -7.833103 10 N pz 14 7.066640 1 N s
336 -6.181393 16 N px 338 -6.196156 16 N pz
364 -5.745164 17 O s 44 -5.352454 2 N px
Vector 109 Occ=0.000000D+00 E= 3.111147D-01
MO Center= -8.5D-02, -1.5D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.750286 2 N s 14 -23.869475 1 N s
130 13.549363 5 C s 237 -12.646130 10 N s
188 -12.314531 7 N s 16 8.717710 1 N py
15 7.979916 1 N px 159 6.851817 6 C s
239 6.182277 10 N py 46 5.253502 2 N pz
Vector 110 Occ=0.000000D+00 E= 3.136251D-01
MO Center= 1.1D+00, 7.0D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 33.647766 16 N s 237 -18.779228 10 N s
130 -13.793020 5 C s 43 -13.625360 2 N s
159 9.964593 6 C s 240 -9.785624 10 N pz
14 9.684775 1 N s 336 -8.333972 16 N px
364 -6.106947 17 O s 238 -5.651831 10 N px
Vector 111 Occ=0.000000D+00 E= 3.175021D-01
MO Center= 3.1D-02, -4.5D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.931955 7 N s 266 -10.068578 12 H s
131 -9.677043 5 C px 256 9.691551 11 H s
133 -8.463732 5 C pz 159 -8.408472 6 C s
160 -8.275399 6 C px 15 7.779070 1 N px
132 6.211024 5 C py 207 -5.473062 8 H s
Vector 112 Occ=0.000000D+00 E= 3.183337D-01
MO Center= -2.2D-01, -3.5D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.709297 2 N s 14 -15.172493 1 N s
159 -9.961930 6 C s 16 7.577143 1 N py
72 -7.330708 3 O s 46 7.022870 2 N pz
15 6.961486 1 N px 335 -6.935518 16 N s
132 5.982248 5 C py 289 5.915360 13 C pz
Vector 113 Occ=0.000000D+00 E= 3.239429D-01
MO Center= 2.8D-01, -8.2D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.709998 16 N s 43 17.560163 2 N s
237 -13.584045 10 N s 14 -11.146227 1 N s
286 -7.626713 13 C s 188 6.964792 7 N s
45 6.387141 2 N py 159 -6.221123 6 C s
336 -6.217524 16 N px 44 6.140440 2 N px
Vector 114 Occ=0.000000D+00 E= 3.311323D-01
MO Center= 2.5D-01, -5.6D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.537644 2 N s 14 -12.661753 1 N s
335 -8.947052 16 N s 188 -8.627542 7 N s
237 8.463616 10 N s 131 6.172984 5 C px
289 -6.152739 13 C pz 266 6.103916 12 H s
240 6.034896 10 N pz 133 5.979843 5 C pz
Vector 115 Occ=0.000000D+00 E= 3.342797D-01
MO Center= -1.0D-01, 3.2D-02, -7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 19.199261 16 N s 43 15.092810 2 N s
14 -13.607201 1 N s 237 -12.492819 10 N s
130 10.272595 5 C s 159 -9.148783 6 C s
160 -7.862213 6 C px 289 7.672667 13 C pz
16 6.969399 1 N py 240 -6.838904 10 N pz
Vector 116 Occ=0.000000D+00 E= 3.401149D-01
MO Center= 1.5D-01, -2.3D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.786073 7 N s 335 -11.113480 16 N s
14 -11.056608 1 N s 422 -10.661002 19 O s
43 10.285574 2 N s 286 9.422298 13 C s
130 -9.300656 5 C s 131 5.680171 5 C px
191 -5.647368 7 N pz 288 -4.835483 13 C py
Vector 117 Occ=0.000000D+00 E= 3.441607D-01
MO Center= -1.3D-01, -2.2D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.285876 6 C s 188 -9.465581 7 N s
286 7.798477 13 C s 14 -7.413171 1 N s
338 -6.631017 16 N pz 43 5.182826 2 N s
238 -4.740484 10 N px 440 4.685941 20 H s
207 -4.200850 8 H s 162 -3.851202 6 C pz
Vector 118 Occ=0.000000D+00 E= 3.468660D-01
MO Center= -4.7D-01, -3.6D-01, -6.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.411908 2 N s 16 11.163426 1 N py
14 -9.950345 1 N s 159 9.148395 6 C s
337 7.944851 16 N py 188 -5.602566 7 N s
237 -5.446726 10 N s 364 5.403967 17 O s
101 -5.356028 4 O s 130 5.265862 5 C s
Vector 119 Occ=0.000000D+00 E= 3.524279D-01
MO Center= -4.4D-01, -5.6D-01, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.720700 2 N s 159 -15.276039 6 C s
130 -9.516900 5 C s 335 7.861737 16 N s
101 -7.369488 4 O s 16 6.088368 1 N py
162 6.076301 6 C pz 393 -6.076100 18 O s
17 4.951007 1 N pz 286 4.933727 13 C s
Vector 120 Occ=0.000000D+00 E= 3.595010D-01
MO Center= -7.0D-01, -3.7D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.008941 6 C s 188 -20.362468 7 N s
130 -17.165436 5 C s 237 10.681052 10 N s
43 -9.571250 2 N s 286 9.131372 13 C s
72 8.719781 3 O s 126 -8.424105 5 C s
44 8.097570 2 N px 289 -8.114668 13 C pz
Vector 121 Occ=0.000000D+00 E= 3.644510D-01
MO Center= 5.7D-01, -1.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.797335 5 C s 159 -14.110109 6 C s
335 -10.552773 16 N s 133 6.788511 5 C pz
14 6.748725 1 N s 155 -6.049296 6 C s
43 -5.805453 2 N s 188 5.499542 7 N s
364 5.474449 17 O s 160 -4.982014 6 C px
Vector 122 Occ=0.000000D+00 E= 3.712766D-01
MO Center= 9.0D-01, 4.7D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 28.753795 10 N s 335 -21.459814 16 N s
188 -12.230916 7 N s 338 11.451354 16 N pz
159 9.752754 6 C s 336 8.952011 16 N px
240 7.805070 10 N pz 238 7.238303 10 N px
393 -6.065569 18 O s 43 -4.675968 2 N s
Vector 123 Occ=0.000000D+00 E= 3.783644D-01
MO Center= 2.2D-01, 5.8D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.282416 7 N s 14 -20.397320 1 N s
43 15.222425 2 N s 237 14.641612 10 N s
422 -14.475397 19 O s 282 -11.180916 13 C s
335 -9.829476 16 N s 191 -9.047732 7 N pz
190 -8.463441 7 N py 336 6.554074 16 N px
Vector 124 Occ=0.000000D+00 E= 3.896599D-01
MO Center= 8.7D-02, -5.2D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -31.321613 2 N s 14 30.712322 1 N s
130 -12.789781 5 C s 286 11.772910 13 C s
16 -10.840740 1 N py 159 10.723280 6 C s
188 -10.226975 7 N s 45 -10.032072 2 N py
364 -9.107091 17 O s 17 -8.730393 1 N pz
Vector 125 Occ=0.000000D+00 E= 4.000485D-01
MO Center= 3.9D-01, -5.9D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -17.023335 13 C s 130 16.730926 5 C s
43 -13.090529 2 N s 101 11.289533 4 O s
237 -9.266749 10 N s 393 -8.305180 18 O s
159 8.116210 6 C s 337 8.083089 16 N py
15 6.128613 1 N px 14 -5.308979 1 N s
Vector 126 Occ=0.000000D+00 E= 4.073510D-01
MO Center= -1.9D-01, -5.6D-01, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.655951 6 C s 286 -11.908591 13 C s
335 -11.268469 16 N s 101 -8.883867 4 O s
188 -8.450699 7 N s 237 8.371775 10 N s
72 6.974817 3 O s 14 -6.933662 1 N s
155 6.161636 6 C s 239 6.131868 10 N py
Vector 127 Occ=0.000000D+00 E= 4.237942D-01
MO Center= 3.1D-01, -4.8D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.526307 2 N s 14 -28.096093 1 N s
15 16.439571 1 N px 237 -15.547123 10 N s
130 -13.008297 5 C s 16 11.534788 1 N py
45 10.865575 2 N py 238 8.222523 10 N px
286 6.660428 13 C s 188 5.875107 7 N s
Vector 128 Occ=0.000000D+00 E= 4.287725D-01
MO Center= -3.9D-01, 3.7D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 31.762144 16 N s 237 -25.925353 10 N s
159 17.530961 6 C s 14 15.761598 1 N s
286 -15.190131 13 C s 43 -15.039626 2 N s
422 -13.644261 19 O s 130 12.085326 5 C s
17 -8.838279 1 N pz 336 -8.710646 16 N px
Vector 129 Occ=0.000000D+00 E= 4.368000D-01
MO Center= -7.0D-01, 2.0D-01, -9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.503469 7 N s 335 -23.957299 16 N s
422 -23.625324 19 O s 14 19.553838 1 N s
43 -16.760547 2 N s 364 11.936394 17 O s
45 -9.442105 2 N py 238 8.929617 10 N px
190 -8.839347 7 N py 191 -8.119123 7 N pz
Vector 130 Occ=0.000000D+00 E= 4.555913D-01
MO Center= -2.0D-01, 5.8D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.178634 16 N s 188 -13.905816 7 N s
422 11.378168 19 O s 393 -9.161905 18 O s
282 6.954036 13 C s 237 -6.242017 10 N s
184 -5.578549 7 N s 130 -5.496040 5 C s
101 -5.272026 4 O s 155 5.183282 6 C s
Vector 131 Occ=0.000000D+00 E= 4.718905D-01
MO Center= -2.5D-01, -6.5D-01, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.687777 3 O s 101 -15.974205 4 O s
188 -13.767159 7 N s 44 11.482937 2 N px
393 -10.949719 18 O s 422 10.935408 19 O s
46 -10.831942 2 N pz 364 10.662729 17 O s
130 9.904595 5 C s 337 9.819512 16 N py
Vector 132 Occ=0.000000D+00 E= 4.749826D-01
MO Center= 9.6D-01, -3.1D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 -18.686593 18 O s 364 18.491565 17 O s
337 17.006390 16 N py 101 12.429500 4 O s
286 -11.816057 13 C s 72 -11.464712 3 O s
130 10.581243 5 C s 44 -7.293950 2 N px
46 6.278415 2 N pz 422 5.359212 19 O s
Vector 133 Occ=0.000000D+00 E= 4.928385D-01
MO Center= -3.1D-01, 4.2D-01, -6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.359912 16 N s 286 -9.216728 13 C s
422 7.720543 19 O s 237 -7.361495 10 N s
101 -6.809355 4 O s 43 5.860521 2 N s
155 -5.652604 6 C s 44 5.216385 2 N px
159 -5.132476 6 C s 72 5.021371 3 O s
Vector 134 Occ=0.000000D+00 E= 5.053924D-01
MO Center= 5.4D-03, 6.5D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.510325 13 C s 159 -24.085777 6 C s
237 -16.465472 10 N s 130 13.792768 5 C s
282 13.564370 13 C s 160 -6.621702 6 C px
72 -6.341050 3 O s 364 -5.533117 17 O s
238 5.398342 10 N px 46 5.263079 2 N pz
center of mass
--------------
x = 0.02644733 y = -0.05388809 z = 0.01689418
moments of inertia (a.u.)
------------------
1907.170451740329 -617.111231022339 -447.866588474345
-617.111231022339 2323.156173931975 -180.816651532618
-447.866588474345 -180.816651532618 3378.246430832201
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.551110 -0.275555 -0.275555 0.000000
1 0 1 0 1.671331 0.835666 0.835666 0.000000
1 0 0 1 -0.436138 -0.218069 -0.218069 -0.000000
2 2 0 0 -62.430839 -517.846441 -517.846441 973.262043
2 1 1 0 -7.891122 -154.110255 -154.110255 300.329387
2 1 0 1 -4.353822 -112.615507 -112.615507 220.877192
2 0 2 0 -60.113453 -416.090714 -416.090714 772.067976
2 0 1 1 -3.993519 -45.704801 -45.704801 87.416084
2 0 0 2 -55.773157 -144.361758 -144.361758 232.950360
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.926208 -1.610383 0.380828 -0.003009 -0.002166 0.003339
2 N -2.476593 -3.545551 -0.486957 0.003018 -0.001898 -0.004120
3 O -4.558587 -3.785134 0.487146 -0.001036 -0.000018 -0.000453
4 O -1.555054 -4.920750 -2.099317 -0.000462 0.000848 0.002204
5 C 1.183918 -1.011035 -1.375244 -0.001075 -0.000052 -0.002389
6 C -2.123216 0.587563 1.612829 0.001364 0.002033 0.001929
7 N -2.065220 2.829991 0.032128 0.000616 0.000458 -0.000149
8 H -4.053066 0.074941 2.057718 0.000106 0.000015 -0.000346
9 H -1.112861 1.024441 3.350611 -0.000302 0.000153 -0.000465
10 N 2.269023 1.390740 -0.642716 0.000050 0.003842 -0.000466
11 H 2.616262 -2.466051 -1.282687 0.001215 0.000104 0.001103
12 H 0.479260 -0.823888 -3.298945 0.000143 0.000187 -0.000126
13 C 0.529266 3.546474 -0.638957 0.001603 -0.002548 0.001008
14 H 1.253231 4.929269 0.690888 0.000759 0.000729 -0.000048
15 H 0.451269 4.362692 -2.522506 -0.001211 -0.000475 -0.000744
16 N 4.087442 1.287941 1.311684 -0.003071 -0.003018 -0.001182
17 O 5.062649 -0.753696 1.729737 0.000436 0.001023 -0.000285
18 O 4.630497 3.285442 2.338741 0.001306 0.000832 0.001166
19 O -3.406379 2.209955 -2.265099 -0.001154 -0.000386 -0.000042
20 H -4.778018 3.404876 -2.281273 0.000702 0.000336 0.000067
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.47 | 511.51 |
----------------------------------------
| WALL | 0.48 | 511.49 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -768.36703025 0.0D+00 0.00273 0.00066 0.00000 0.00000 2633.3
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 1.39020 0.00067
2 Stretch 1 5 1.48694 0.00123
3 Stretch 1 6 1.47617 0.00140
4 Stretch 2 3 1.22296 0.00075
5 Stretch 2 4 1.22286 -0.00223
6 Stretch 5 10 1.44753 0.00045
7 Stretch 5 11 1.08155 0.00083
8 Stretch 5 12 1.08864 0.00008
9 Stretch 6 7 1.45215 0.00022
10 Stretch 6 8 1.08256 -0.00018
11 Stretch 6 9 1.08856 -0.00051
12 Stretch 7 13 1.46794 0.00019
13 Stretch 7 19 1.44538 0.00021
14 Stretch 10 13 1.46592 -0.00204
15 Stretch 10 16 1.41370 -0.00107
16 Stretch 13 14 1.08510 0.00073
17 Stretch 13 15 1.08708 0.00054
18 Stretch 16 17 1.21758 -0.00077
19 Stretch 16 18 1.22282 0.00154
20 Stretch 19 20 0.96268 -0.00031
21 Bend 1 2 3 117.95601 0.00044
22 Bend 1 2 4 115.68952 -0.00030
23 Bend 1 5 10 108.53087 0.00044
24 Bend 1 5 11 110.25087 0.00006
25 Bend 1 5 12 110.27773 -0.00008
26 Bend 1 6 7 112.35784 -0.00023
27 Bend 1 6 8 107.66217 0.00022
28 Bend 1 6 9 109.24903 -0.00001
29 Bend 2 1 5 113.19499 -0.00158
30 Bend 2 1 6 118.23225 0.00273
31 Bend 3 2 4 126.27464 -0.00015
32 Bend 5 1 6 115.47942 -0.00128
33 Bend 5 10 13 115.75371 0.00060
34 Bend 5 10 16 115.60329 -0.00108
35 Bend 6 7 13 111.72661 0.00027
36 Bend 6 7 19 106.77338 -0.00001
37 Bend 7 6 8 110.48549 -0.00001
38 Bend 7 6 9 107.61897 0.00000
39 Bend 7 13 10 112.75060 0.00075
40 Bend 7 13 14 110.33420 -0.00005
41 Bend 7 13 15 106.79372 -0.00055
42 Bend 7 19 20 103.21411 -0.00040
43 Bend 8 6 9 109.44123 0.00004
44 Bend 10 5 11 109.56897 -0.00051
45 Bend 10 5 12 107.84316 -0.00018
46 Bend 10 13 14 107.69346 -0.00020
47 Bend 10 13 15 109.37782 -0.00013
48 Bend 10 16 17 117.10112 -0.00011
49 Bend 10 16 18 116.86290 0.00073
50 Bend 11 5 12 110.31352 0.00027
51 Bend 13 7 19 108.32520 -0.00005
52 Bend 13 10 16 117.15728 0.00048
53 Bend 14 13 15 109.88296 0.00017
54 Bend 17 16 18 125.92065 -0.00066
55 Torsion 1 5 10 13 -58.62764 0.00006
56 Torsion 1 5 10 16 83.85075 0.00025
57 Torsion 1 6 7 13 -58.76635 0.00027
58 Torsion 1 6 7 19 59.50198 0.00036
59 Torsion 2 1 5 10 165.60645 0.00045
60 Torsion 2 1 5 11 -74.38050 0.00012
61 Torsion 2 1 5 12 47.67829 0.00045
62 Torsion 2 1 6 7 -107.43939 0.00043
63 Torsion 2 1 6 8 14.43805 0.00042
64 Torsion 2 1 6 9 133.20046 0.00058
65 Torsion 3 2 1 5 -163.23842 0.00078
66 Torsion 3 2 1 6 -23.66128 -0.00001
67 Torsion 4 2 1 5 19.80486 0.00089
68 Torsion 4 2 1 6 159.38201 0.00010
69 Torsion 5 1 6 7 31.24359 -0.00045
70 Torsion 5 1 6 8 153.12103 -0.00046
71 Torsion 5 1 6 9 -88.11657 -0.00029
72 Torsion 5 10 13 7 32.43240 -0.00004
73 Torsion 5 10 13 14 154.39059 0.00024
74 Torsion 5 10 13 15 -86.22753 0.00026
75 Torsion 5 10 16 17 18.97411 0.00025
76 Torsion 5 10 16 18 -164.69644 -0.00025
77 Torsion 6 1 5 10 24.86604 -0.00049
78 Torsion 6 1 5 11 144.87909 -0.00081
79 Torsion 6 1 5 12 -93.06212 -0.00049
80 Torsion 6 7 13 10 26.74913 0.00022
81 Torsion 6 7 13 14 -93.70673 0.00000
82 Torsion 6 7 13 15 146.90639 0.00015
83 Torsion 6 7 19 20 119.56866 0.00013
84 Torsion 7 13 10 16 -109.44767 0.00037
85 Torsion 8 6 7 13 -179.02317 0.00015
86 Torsion 8 6 7 19 -60.75484 0.00024
87 Torsion 9 6 7 13 61.54123 0.00011
88 Torsion 9 6 7 19 179.80956 0.00020
89 Torsion 10 13 7 19 -90.58848 0.00010
90 Torsion 11 5 10 13 -179.06463 0.00003
91 Torsion 11 5 10 16 -36.58623 0.00021
92 Torsion 12 5 10 13 60.83729 0.00010
93 Torsion 12 5 10 16 -156.68431 0.00029
94 Torsion 13 7 19 20 -119.95973 0.00042
95 Torsion 13 10 16 17 160.91087 0.00048
96 Torsion 13 10 16 18 -22.75968 -0.00002
97 Torsion 14 13 7 19 148.95567 -0.00012
98 Torsion 14 13 10 16 12.51052 0.00065
99 Torsion 15 13 7 19 29.56878 0.00003
100 Torsion 15 13 10 16 131.89240 0.00067
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 2635.6
Time prior to 1st pass: 2635.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3657857960 -1.69D+03 3.28D-04 1.05D-02 2828.4
d= 0,ls=0.0,diis 2 -768.3671307923 -1.34D-03 1.38D-04 9.94D-04 3021.2
d= 0,ls=0.0,diis 3 -768.3667188120 4.12D-04 1.05D-04 5.48D-03 3213.9
d= 0,ls=0.0,diis 4 -768.3672206147 -5.02D-04 2.08D-05 2.86D-05 3406.7
d= 0,ls=0.0,diis 5 -768.3672223370 -1.72D-06 1.06D-05 1.21D-05 3599.5
d= 0,ls=0.0,diis 6 -768.3672234578 -1.12D-06 2.58D-06 7.05D-07 3792.2
d= 0,ls=0.0,diis 7 -768.3672235133 -5.54D-08 3.10D-06 1.67D-07 3985.1
Total DFT energy = -768.367223513287
One electron energy = -2878.646841612064
Coulomb energy = 1285.326799146967
Exchange-Corr. energy = -96.323792605091
Nuclear repulsion energy = 921.276611556901
Numeric. integr. density = 99.999962950550
Total iterative time = 1349.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.027959D+01
MO Center= -1.1D+00, 3.0D-01, 8.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565316 6 C s 147 0.452742 6 C s
Vector 14 Occ=2.000000D+00 E=-1.279953D+00
MO Center= 2.3D+00, 6.8D-01, 8.2D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404099 16 N s 356 0.253971 17 O s
385 0.251946 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265716D+00
MO Center= -1.4D+00, -2.0D+00, -3.0D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.406955 2 N s 64 0.249975 3 O s
93 0.248598 4 O s
Vector 16 Occ=2.000000D+00 E=-1.118810D+00
MO Center= -1.4D+00, 1.2D+00, -7.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422443 19 O s 180 0.286607 7 N s
418 0.283109 19 O s
Vector 17 Occ=2.000000D+00 E=-1.099865D+00
MO Center= 2.4D+00, 6.9D-01, 9.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.352833 18 O s 356 0.349058 17 O s
389 -0.252542 18 O s 360 0.250255 17 O s
329 -0.213960 16 N py 325 -0.151736 16 N py
Vector 18 Occ=2.000000D+00 E=-1.084202D+00
MO Center= -1.5D+00, -2.1D+00, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354197 3 O s 93 -0.346507 4 O s
68 0.256556 3 O s 97 -0.251626 4 O s
36 -0.156964 2 N px
Vector 19 Occ=2.000000D+00 E=-1.036037D+00
MO Center= 2.6D-01, 2.2D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.315174 10 N s 6 0.235574 1 N s
414 -0.187924 19 O s 122 0.162773 5 C s
233 0.155464 10 N s
Vector 20 Occ=2.000000D+00 E=-9.808347D-01
MO Center= 1.5D-02, -3.2D-01, 2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354902 1 N s 229 -0.288767 10 N s
Vector 21 Occ=2.000000D+00 E=-9.073363D-01
MO Center= -8.1D-01, 1.0D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335607 7 N s 414 -0.258836 19 O s
418 -0.198558 19 O s 151 0.172708 6 C s
278 0.165073 13 C s 184 0.162044 7 N s
Vector 22 Occ=2.000000D+00 E=-7.911267D-01
MO Center= 7.7D-01, 3.8D-02, -9.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.322460 5 C s 327 -0.200402 16 N s
Vector 23 Occ=2.000000D+00 E=-7.854535D-01
MO Center= -3.5D-01, 3.8D-01, -1.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.306342 13 C s 151 -0.259398 6 C s
35 0.163227 2 N s
Vector 24 Occ=2.000000D+00 E=-7.148141D-01
MO Center= -1.9D-01, 4.8D-01, -4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.260428 7 N s 151 -0.189920 6 C s
278 -0.168995 13 C s
Vector 25 Occ=2.000000D+00 E=-6.613337D-01
MO Center= -1.1D-03, -3.5D-02, 1.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205508 2 N s 229 0.187292 10 N s
6 -0.182112 1 N s 327 -0.169751 16 N s
64 -0.154548 3 O s
Vector 26 Occ=2.000000D+00 E=-6.142110D-01
MO Center= -7.9D-02, 6.0D-01, -9.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.173473 5 C s
Vector 27 Occ=2.000000D+00 E=-6.045999D-01
MO Center= 1.1D+00, 3.1D-01, 3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.174641 16 N s 389 -0.173879 18 O s
385 -0.172263 18 O s 360 -0.170885 17 O s
328 0.162066 16 N px 356 -0.160355 17 O s
Vector 28 Occ=2.000000D+00 E=-6.017878D-01
MO Center= 4.6D-01, -1.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.171685 2 N s 330 0.170671 16 N pz
97 -0.169492 4 O s 360 -0.161661 17 O s
93 -0.157992 4 O s 389 -0.155062 18 O s
356 -0.150715 17 O s
Vector 29 Occ=2.000000D+00 E=-5.851115D-01
MO Center= -1.1D-01, -9.7D-02, 1.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.137311 1 N pz 231 -0.124288 10 N py
Vector 30 Occ=2.000000D+00 E=-5.797237D-01
MO Center= -2.4D-01, -1.1D+00, -7.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.168500 4 O s 68 0.160407 3 O s
93 0.158953 4 O s 38 0.156813 2 N pz
330 0.156301 16 N pz
Vector 31 Occ=2.000000D+00 E=-5.687229D-01
MO Center= 3.4D-01, -2.0D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 -0.149036 16 N px 37 0.135862 2 N py
130 -0.136028 5 C s
Vector 32 Occ=2.000000D+00 E=-5.565691D-01
MO Center= 4.8D-02, 2.7D-01, -3.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.130232 2 N py 237 0.130424 10 N s
415 -0.126498 19 O px 389 0.123641 18 O s
Vector 33 Occ=2.000000D+00 E=-5.425699D-01
MO Center= 3.2D-01, -4.3D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.177323 17 O s 97 0.173477 4 O s
329 0.168660 16 N py 389 -0.161420 18 O s
Vector 34 Occ=2.000000D+00 E=-5.274507D-01
MO Center= -4.5D-01, -6.3D-01, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.176005 3 O s 38 0.161483 2 N pz
65 0.162063 3 O px 97 0.161174 4 O s
Vector 35 Occ=2.000000D+00 E=-5.067324D-01
MO Center= -8.2D-01, 7.6D-01, -5.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.178288 19 O s 181 0.153936 7 N px
414 0.152380 19 O s
Vector 36 Occ=2.000000D+00 E=-4.856671D-01
MO Center= -5.3D-01, -1.3D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.176294 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.756423D-01
MO Center= -1.4D-01, 5.2D-01, -6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.178253 19 O py 123 -0.160208 5 C px
418 -0.153159 19 O s
Vector 38 Occ=2.000000D+00 E=-4.620918D-01
MO Center= -6.6D-02, 1.2D+00, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.207663 13 C pz 313 -0.181229 15 H s
285 0.155791 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.547087D-01
MO Center= 2.5D-01, 2.4D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.165944 5 C py 254 -0.154650 11 H s
Vector 40 Occ=2.000000D+00 E=-4.426080D-01
MO Center= -8.2D-01, 5.1D-01, 4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.219746 6 C px 205 -0.189527 8 H s
156 0.175151 6 C px 148 0.157539 6 C px
Vector 41 Occ=2.000000D+00 E=-3.767847D-01
MO Center= 6.1D-01, 1.7D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.176590 17 O pz 229 0.172600 10 N s
230 0.156215 10 N px 363 0.155577 17 O pz
234 0.152776 10 N px
Vector 42 Occ=2.000000D+00 E=-3.592409D-01
MO Center= 7.4D-01, -3.4D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.216454 10 N s 14 -0.168910 1 N s
386 0.155904 18 O px 357 0.154915 17 O px
Vector 43 Occ=2.000000D+00 E=-3.518151D-01
MO Center= -8.9D-01, 1.1D+00, -6.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.248958 19 O py 420 0.239699 19 O py
415 0.211900 19 O px 419 0.196884 19 O px
417 -0.184613 19 O pz 421 -0.178082 19 O pz
412 0.172732 19 O py
Vector 44 Occ=2.000000D+00 E=-3.487783D-01
MO Center= 2.0D+00, 6.8D-01, 8.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.236737 18 O pz 43 0.231409 2 N s
359 0.218055 17 O pz 392 -0.214686 18 O pz
357 -0.200278 17 O px 363 0.195908 17 O pz
361 -0.181583 17 O px 237 -0.179900 10 N s
286 -0.171191 13 C s 384 -0.162826 18 O pz
Vector 45 Occ=2.000000D+00 E=-3.346388D-01
MO Center= -1.2D+00, -1.8D+00, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.211225 3 O py 96 0.211468 4 O pz
70 0.193457 3 O py 100 0.187858 4 O pz
67 -0.186595 3 O pz 159 0.170087 6 C s
71 -0.165754 3 O pz 94 0.163969 4 O px
335 0.163272 16 N s 155 0.159810 6 C s
Vector 46 Occ=2.000000D+00 E=-3.324912D-01
MO Center= -3.2D-01, -6.4D-01, 4.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.190980 4 O py 386 -0.177298 18 O px
390 -0.169666 18 O px 99 0.167375 4 O py
Vector 47 Occ=2.000000D+00 E=-3.249431D-01
MO Center= 1.7D+00, 2.6D-01, 5.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.187857 17 O px 357 0.184775 17 O px
359 0.181169 17 O pz 363 0.175497 17 O pz
387 0.170801 18 O py 358 0.169227 17 O py
237 0.163213 10 N s
Vector 48 Occ=2.000000D+00 E=-3.166077D-01
MO Center= -1.2D+00, -1.7D+00, -3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.255627 3 O py 94 -0.256653 4 O px
70 0.243946 3 O py 98 -0.230440 4 O px
90 -0.179078 4 O px 62 0.176315 3 O py
237 0.167491 10 N s
Vector 49 Occ=2.000000D+00 E=-3.088337D-01
MO Center= -3.1D-01, -5.5D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.227077 1 N pz 13 0.194013 1 N pz
67 -0.162315 3 O pz 236 0.156528 10 N pz
335 0.153159 16 N s 5 0.150441 1 N pz
Vector 50 Occ=2.000000D+00 E=-2.865703D-01
MO Center= -6.9D-01, 7.5D-01, -3.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.251381 7 N py 182 0.242280 7 N py
185 -0.168852 7 N px 178 0.165862 7 N py
Vector 51 Occ=0.000000D+00 E=-8.895972D-02
MO Center= 2.2D+00, 6.6D-01, 7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.475030 6 C s 334 0.314714 16 N pz
332 -0.305643 16 N px 286 -0.283122 13 C s
330 0.269532 16 N pz 328 -0.257207 16 N px
217 -0.222214 9 H s 237 0.206545 10 N s
363 -0.195962 17 O pz 361 0.194255 17 O px
Vector 52 Occ=0.000000D+00 E=-7.374541D-02
MO Center= -1.3D+00, -1.9D+00, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.590505 6 C s 130 0.566284 5 C s
43 0.476081 2 N s 237 -0.328308 10 N s
42 -0.313262 2 N pz 286 0.275054 13 C s
38 -0.268567 2 N pz 41 0.254414 2 N py
16 0.252113 1 N py 37 0.217057 2 N py
Vector 53 Occ=0.000000D+00 E=-2.969060D-02
MO Center= -2.0D+00, 2.0D+00, -8.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.137255 13 C s 159 2.312205 6 C s
441 -0.906073 20 H s 43 -0.848630 2 N s
315 -0.763066 15 H s 188 -0.704082 7 N s
335 -0.671135 16 N s 207 -0.663726 8 H s
305 -0.572730 14 H s 266 -0.535754 12 H s
Vector 54 Occ=0.000000D+00 E=-4.244933D-03
MO Center= 8.4D-02, 1.4D+00, -6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.481163 13 C s 130 2.600178 5 C s
315 -1.446083 15 H s 217 -1.436143 9 H s
237 -1.324299 10 N s 256 -1.184725 11 H s
305 -0.996184 14 H s 441 0.963208 20 H s
14 -0.785877 1 N s 162 0.771334 6 C pz
Vector 55 Occ=0.000000D+00 E=-1.573970D-03
MO Center= -7.7D-02, 1.3D+00, 7.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.882868 6 C s 130 -3.070142 5 C s
315 2.932116 15 H s 286 -2.380625 13 C s
217 -2.192818 9 H s 266 1.722302 12 H s
289 1.706849 13 C pz 305 -1.440325 14 H s
207 -0.907372 8 H s 131 0.809761 5 C px
Vector 56 Occ=0.000000D+00 E= 8.710199D-03
MO Center= 2.2D-01, 1.2D+00, -8.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.219449 5 C s 286 -6.832645 13 C s
266 -2.374906 12 H s 305 2.095032 14 H s
315 1.760931 15 H s 14 -1.482984 1 N s
256 -1.453023 11 H s 126 1.259882 5 C s
207 -1.064020 8 H s 239 1.053139 10 N py
Vector 57 Occ=0.000000D+00 E= 1.838151D-02
MO Center= -1.3D+00, 6.1D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.560810 6 C s 207 -3.529082 8 H s
286 -1.887509 13 C s 256 1.803275 11 H s
130 -1.780583 5 C s 188 1.526925 7 N s
161 -1.343640 6 C py 160 -1.247771 6 C px
217 1.074125 9 H s 335 1.073318 16 N s
Vector 58 Occ=0.000000D+00 E= 2.702668D-02
MO Center= 3.7D-01, 1.1D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.887241 6 C s 188 -3.637298 7 N s
130 -3.522892 5 C s 256 3.362757 11 H s
217 -3.295456 9 H s 315 -2.398121 15 H s
160 2.192712 6 C px 305 2.150893 14 H s
266 -1.851748 12 H s 286 -1.809792 13 C s
Vector 59 Occ=0.000000D+00 E= 3.200527D-02
MO Center= -9.2D-01, 2.0D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.393822 13 C s 207 -4.806707 8 H s
160 -3.729172 6 C px 217 2.970491 9 H s
256 -2.698801 11 H s 266 2.424688 12 H s
237 -2.205353 10 N s 288 -2.118439 13 C py
131 1.959298 5 C px 130 -1.896274 5 C s
Vector 60 Occ=0.000000D+00 E= 3.797619D-02
MO Center= 3.7D-01, 1.0D+00, -6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.293082 5 C s 266 -5.382535 12 H s
305 -5.369578 14 H s 315 4.416576 15 H s
256 4.132626 11 H s 159 -3.856447 6 C s
289 3.749129 13 C pz 131 -3.201297 5 C px
132 3.100768 5 C py 237 -1.972565 10 N s
Vector 61 Occ=0.000000D+00 E= 4.036110D-02
MO Center= 8.9D-01, 9.4D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.255334 6 C s 286 -2.826788 13 C s
287 1.986128 13 C px 43 -1.855393 2 N s
217 -1.624600 9 H s 130 1.537354 5 C s
160 1.513485 6 C px 266 -1.435965 12 H s
207 1.273670 8 H s 240 1.202932 10 N pz
Vector 62 Occ=0.000000D+00 E= 5.656048D-02
MO Center= -3.5D-01, -2.5D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.326431 6 C s 188 -4.298343 7 N s
286 3.400406 13 C s 130 2.399876 5 C s
162 -1.977645 6 C pz 256 -1.954781 11 H s
43 -1.943149 2 N s 315 -1.569549 15 H s
160 1.513655 6 C px 133 1.456057 5 C pz
Vector 63 Occ=0.000000D+00 E= 6.890525D-02
MO Center= 5.1D-02, 6.4D-01, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.355776 6 C s 188 -4.079043 7 N s
266 -3.797816 12 H s 130 3.417885 5 C s
162 -3.202585 6 C pz 315 -2.401368 15 H s
217 2.294734 9 H s 133 -2.276820 5 C pz
14 -2.161174 1 N s 335 -1.901661 16 N s
Vector 64 Occ=0.000000D+00 E= 7.439296D-02
MO Center= -8.4D-01, 1.4D+00, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.388601 5 C s 237 -5.388262 10 N s
14 -4.037921 1 N s 315 3.862884 15 H s
289 3.583619 13 C pz 217 -3.502231 9 H s
305 -3.395549 14 H s 159 3.260990 6 C s
422 -3.017557 19 O s 286 2.848279 13 C s
Vector 65 Occ=0.000000D+00 E= 8.446030D-02
MO Center= -2.9D-01, 3.4D-01, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.514459 5 C s 237 -4.813434 10 N s
207 -4.533484 8 H s 131 -4.305327 5 C px
160 -3.916331 6 C px 188 -3.530879 7 N s
266 -3.070087 12 H s 286 3.044198 13 C s
14 -2.909460 1 N s 256 2.537700 11 H s
Vector 66 Occ=0.000000D+00 E= 8.827393D-02
MO Center= -4.7D-01, 5.7D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.635321 13 C s 130 8.666564 5 C s
315 -5.984846 15 H s 188 -5.155724 7 N s
14 -4.878630 1 N s 237 -4.893884 10 N s
43 3.602382 2 N s 305 3.275312 14 H s
289 -3.104747 13 C pz 161 -2.625074 6 C py
Vector 67 Occ=0.000000D+00 E= 9.050405D-02
MO Center= 1.7D-01, 5.4D-01, 9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.017370 6 C s 130 -10.889238 5 C s
160 7.205870 6 C px 217 -5.855929 9 H s
286 5.390174 13 C s 237 -4.920029 10 N s
207 4.437770 8 H s 43 -3.826776 2 N s
188 -3.260130 7 N s 132 -2.477738 5 C py
Vector 68 Occ=0.000000D+00 E= 9.572696D-02
MO Center= -3.0D-02, -2.2D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.122854 6 C s 335 7.916263 16 N s
130 -7.093318 5 C s 207 -4.892847 8 H s
256 -4.615965 11 H s 131 4.527695 5 C px
43 4.467624 2 N s 305 -4.130631 14 H s
237 -3.854697 10 N s 266 3.511061 12 H s
Vector 69 Occ=0.000000D+00 E= 9.931593D-02
MO Center= 5.1D-01, 6.4D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.659364 6 C s 188 -5.904178 7 N s
266 5.761568 12 H s 43 -4.670207 2 N s
237 4.191317 10 N s 288 3.966179 13 C py
305 -3.935550 14 H s 286 -3.465717 13 C s
133 3.113044 5 C pz 217 -2.871774 9 H s
Vector 70 Occ=0.000000D+00 E= 1.028563D-01
MO Center= -2.2D-01, -6.8D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.738572 1 N s 130 6.322998 5 C s
132 5.809384 5 C py 256 4.392845 11 H s
335 -4.405291 16 N s 159 -3.850420 6 C s
44 -3.743105 2 N px 286 -3.719770 13 C s
72 -3.694012 3 O s 45 -3.019699 2 N py
Vector 71 Occ=0.000000D+00 E= 1.055675D-01
MO Center= 3.8D-01, 1.2D+00, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.567965 13 C s 130 -16.065648 5 C s
14 8.447617 1 N s 159 -7.359586 6 C s
288 -5.292923 13 C py 132 -4.111008 5 C py
315 -4.061092 15 H s 188 -3.728032 7 N s
239 -3.740090 10 N py 237 3.244924 10 N s
Vector 72 Occ=0.000000D+00 E= 1.125964D-01
MO Center= -2.3D-01, 1.4D+00, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.337703 6 C s 286 -13.498420 13 C s
237 13.359612 10 N s 130 -8.714168 5 C s
335 -6.082584 16 N s 305 3.953347 14 H s
217 -3.781683 9 H s 43 -3.663892 2 N s
422 -3.672165 19 O s 133 -3.317768 5 C pz
Vector 73 Occ=0.000000D+00 E= 1.145153D-01
MO Center= -5.3D-01, 9.7D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.188614 5 C s 43 9.121087 2 N s
217 -7.579174 9 H s 14 -7.369774 1 N s
162 7.102625 6 C pz 286 5.326999 13 C s
188 4.895094 7 N s 237 -3.088454 10 N s
159 -2.565342 6 C s 131 -2.495406 5 C px
Vector 74 Occ=0.000000D+00 E= 1.164076D-01
MO Center= 1.1D+00, 1.4D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.190266 5 C s 159 -8.540466 6 C s
256 -7.340795 11 H s 133 5.842801 5 C pz
43 5.291757 2 N s 237 -4.292477 10 N s
131 3.734011 5 C px 266 3.711048 12 H s
14 -3.327741 1 N s 337 3.246164 16 N py
Vector 75 Occ=0.000000D+00 E= 1.212434D-01
MO Center= -5.2D-01, 2.3D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.480060 5 C s 217 5.201899 9 H s
207 -4.249226 8 H s 315 -4.011212 15 H s
43 -3.988776 2 N s 160 -3.786846 6 C px
188 3.439260 7 N s 288 3.064020 13 C py
14 2.847333 1 N s 16 -2.574410 1 N py
Vector 76 Occ=0.000000D+00 E= 1.232896D-01
MO Center= -9.6D-01, -4.9D-02, -5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.946512 5 C s 286 -9.296403 13 C s
207 8.315754 8 H s 160 7.327338 6 C px
266 -5.868996 12 H s 43 -4.310403 2 N s
237 4.138735 10 N s 289 -3.847841 13 C pz
217 -3.397086 9 H s 161 3.303920 6 C py
Vector 77 Occ=0.000000D+00 E= 1.290157D-01
MO Center= -4.3D-01, -2.8D-02, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.260331 6 C s 130 8.857569 5 C s
160 -6.663962 6 C px 289 5.877161 13 C pz
237 -5.606476 10 N s 286 5.600049 13 C s
266 -5.329377 12 H s 207 -5.224932 8 H s
335 5.042102 16 N s 315 4.734550 15 H s
Vector 78 Occ=0.000000D+00 E= 1.317538D-01
MO Center= -1.3D-01, 1.2D-01, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.139514 5 C s 188 8.047640 7 N s
315 7.916557 15 H s 159 -7.759638 6 C s
266 -7.023912 12 H s 289 6.740805 13 C pz
305 -5.486940 14 H s 133 -4.277330 5 C pz
422 -3.748857 19 O s 43 3.665539 2 N s
Vector 79 Occ=0.000000D+00 E= 1.378250D-01
MO Center= 3.2D-01, -1.0D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.361415 6 C s 256 -7.337566 11 H s
188 -5.637292 7 N s 131 5.523797 5 C px
305 5.140645 14 H s 132 -4.961721 5 C py
337 -4.196432 16 N py 364 -3.790952 17 O s
126 3.321403 5 C s 288 -3.137530 13 C py
Vector 80 Occ=0.000000D+00 E= 1.426464D-01
MO Center= 2.4D-01, 3.4D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 12.682682 13 C s 188 -7.953042 7 N s
335 -5.137023 16 N s 159 -4.431315 6 C s
305 -4.138623 14 H s 72 -4.104276 3 O s
256 -3.986785 11 H s 237 3.743808 10 N s
130 3.492574 5 C s 132 -3.488334 5 C py
Vector 81 Occ=0.000000D+00 E= 1.523717D-01
MO Center= -3.4D-01, 3.6D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.496321 6 C s 188 -13.864469 7 N s
14 -8.462620 1 N s 286 -7.288366 13 C s
422 7.136289 19 O s 237 6.647639 10 N s
266 -5.390036 12 H s 256 4.913963 11 H s
337 4.797636 16 N py 364 4.248143 17 O s
Vector 82 Occ=0.000000D+00 E= 1.622307D-01
MO Center= -1.0D-01, -1.8D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.614641 2 N s 14 12.683079 1 N s
130 7.483126 5 C s 44 -6.948025 2 N px
286 -5.678426 13 C s 16 -5.079572 1 N py
72 -3.829162 3 O s 162 3.781814 6 C pz
217 -3.677650 9 H s 17 -3.652055 1 N pz
Vector 83 Occ=0.000000D+00 E= 1.672430D-01
MO Center= 3.4D-01, 1.6D-02, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.976453 2 N s 130 -12.075563 5 C s
14 -11.228410 1 N s 159 8.280522 6 C s
132 -6.917240 5 C py 393 6.343853 18 O s
337 -6.157160 16 N py 364 -5.876729 17 O s
286 5.763581 13 C s 46 5.711780 2 N pz
Vector 84 Occ=0.000000D+00 E= 1.701627D-01
MO Center= 1.7D-02, 1.4D-01, -4.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.647886 5 C s 159 -14.822785 6 C s
237 -9.453447 10 N s 43 7.242376 2 N s
335 6.553536 16 N s 72 -6.297990 3 O s
46 5.155939 2 N pz 101 5.119336 4 O s
337 4.239918 16 N py 188 4.194039 7 N s
Vector 85 Occ=0.000000D+00 E= 1.748661D-01
MO Center= -4.0D-01, 5.2D-01, 3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.206707 16 N s 43 -4.515687 2 N s
130 -4.161848 5 C s 101 4.061626 4 O s
14 3.505903 1 N s 72 -3.256795 3 O s
44 -3.182725 2 N px 237 -3.116424 10 N s
393 -2.733609 18 O s 337 2.660305 16 N py
Vector 86 Occ=0.000000D+00 E= 1.783569D-01
MO Center= -9.0D-01, -1.4D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.055911 13 C s 188 -9.953882 7 N s
130 -8.589637 5 C s 155 5.800878 6 C s
422 5.642845 19 O s 288 -5.487213 13 C py
190 4.706335 7 N py 282 3.305607 13 C s
237 3.261887 10 N s 132 -2.967553 5 C py
Vector 87 Occ=0.000000D+00 E= 1.864521D-01
MO Center= -1.1D-01, 2.5D-01, 8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.128613 10 N s 335 -9.101458 16 N s
188 8.954572 7 N s 286 -8.919779 13 C s
43 7.707503 2 N s 14 -6.129839 1 N s
130 4.945638 5 C s 161 4.419369 6 C py
282 -4.431660 13 C s 288 3.917152 13 C py
Vector 88 Occ=0.000000D+00 E= 1.964782D-01
MO Center= 7.5D-01, 2.1D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.481567 2 N s 14 -8.277021 1 N s
130 8.287729 5 C s 237 -6.405716 10 N s
238 6.400158 10 N px 188 5.970190 7 N s
126 4.997725 5 C s 217 -3.586607 9 H s
266 -3.488870 12 H s 131 -3.153734 5 C px
Vector 89 Occ=0.000000D+00 E= 2.010608D-01
MO Center= 8.9D-01, 3.8D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.716059 6 C s 130 9.429498 5 C s
43 -8.927149 2 N s 335 8.150429 16 N s
237 -7.959010 10 N s 188 -7.277545 7 N s
162 -4.019174 6 C pz 338 -3.969989 16 N pz
266 -3.583560 12 H s 286 -3.314334 13 C s
Vector 90 Occ=0.000000D+00 E= 2.054016D-01
MO Center= 1.9D-01, 2.6D-02, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.677433 13 C s 130 -10.957829 5 C s
43 8.446217 2 N s 159 -6.337039 6 C s
337 -5.660358 16 N py 288 -4.700326 13 C py
393 4.227684 18 O s 188 -4.109628 7 N s
364 -3.961284 17 O s 133 -3.405363 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.103083D-01
MO Center= -3.0D-01, 1.5D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.770537 2 N s 130 -9.579783 5 C s
286 8.150586 13 C s 159 -6.298227 6 C s
131 6.174692 5 C px 15 4.548639 1 N px
256 -3.776446 11 H s 160 -3.712508 6 C px
266 3.718137 12 H s 188 3.204089 7 N s
Vector 92 Occ=0.000000D+00 E= 2.202937D-01
MO Center= -5.3D-01, -2.0D-01, -6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.957200 5 C s 286 -11.413521 13 C s
14 -6.340973 1 N s 133 5.498097 5 C pz
288 5.321342 13 C py 337 4.950195 16 N py
237 -4.484276 10 N s 132 3.992534 5 C py
335 3.895158 16 N s 159 3.512063 6 C s
Vector 93 Occ=0.000000D+00 E= 2.228572D-01
MO Center= -3.9D-01, 8.4D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.251761 6 C s 335 -10.926387 16 N s
188 -7.454822 7 N s 286 5.990970 13 C s
160 5.656056 6 C px 43 -4.307818 2 N s
15 -3.803659 1 N px 162 -3.751061 6 C pz
240 3.589123 10 N pz 207 3.354968 8 H s
Vector 94 Occ=0.000000D+00 E= 2.307197D-01
MO Center= -1.8D-01, 1.2D-01, 7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.210249 6 C s 335 -9.153133 16 N s
43 -8.397037 2 N s 188 -7.187185 7 N s
237 5.336585 10 N s 17 -5.247634 1 N pz
160 5.002479 6 C px 131 4.650135 5 C px
161 -4.504217 6 C py 72 4.353779 3 O s
Vector 95 Occ=0.000000D+00 E= 2.375165D-01
MO Center= 9.4D-02, -1.0D-01, -5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.595071 6 C s 286 -11.887667 13 C s
160 8.608983 6 C px 130 -6.344118 5 C s
16 -5.384513 1 N py 289 -4.524762 13 C pz
43 -4.490680 2 N s 188 -4.391664 7 N s
207 4.026927 8 H s 132 3.875959 5 C py
Vector 96 Occ=0.000000D+00 E= 2.419123D-01
MO Center= -1.0D-01, 6.9D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.497559 6 C s 130 -17.200222 5 C s
162 -5.508939 6 C pz 132 -5.041328 5 C py
43 -4.639534 2 N s 14 4.586608 1 N s
131 4.364739 5 C px 189 4.303797 7 N px
286 -4.089316 13 C s 287 3.871041 13 C px
Vector 97 Occ=0.000000D+00 E= 2.483163D-01
MO Center= -4.5D-01, -3.1D-01, 3.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.993773 5 C s 335 -10.715919 16 N s
14 -7.231463 1 N s 43 -4.676886 2 N s
160 4.315015 6 C px 207 4.299981 8 H s
217 -3.690998 9 H s 15 -3.281899 1 N px
126 3.000356 5 C s 240 3.005444 10 N pz
Vector 98 Occ=0.000000D+00 E= 2.526391D-01
MO Center= 7.3D-02, -2.6D-02, -2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.388785 5 C s 159 -27.824590 6 C s
132 8.974581 5 C py 286 -8.608194 13 C s
188 6.979370 7 N s 15 -6.247726 1 N px
160 -6.132696 6 C px 43 -5.728089 2 N s
217 5.238289 9 H s 266 -4.687150 12 H s
Vector 99 Occ=0.000000D+00 E= 2.572285D-01
MO Center= -2.2D-01, -4.7D-02, 8.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.486620 6 C s 335 -10.071434 16 N s
43 -7.816208 2 N s 237 6.098012 10 N s
160 5.800969 6 C px 16 -5.461865 1 N py
238 5.432140 10 N px 190 -5.342271 7 N py
422 -4.872317 19 O s 188 4.239360 7 N s
Vector 100 Occ=0.000000D+00 E= 2.618171D-01
MO Center= 4.6D-01, 9.6D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 39.915263 13 C s 159 -26.525625 6 C s
335 -12.838945 16 N s 14 10.261919 1 N s
288 -8.142307 13 C py 160 -8.012795 6 C px
289 4.583998 13 C pz 132 -4.222418 5 C py
240 3.964493 10 N pz 217 3.918498 9 H s
Vector 101 Occ=0.000000D+00 E= 2.644993D-01
MO Center= 4.2D-01, 2.4D-02, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.861609 5 C s 14 -7.964677 1 N s
188 7.774095 7 N s 337 -5.990162 16 N py
364 -4.521905 17 O s 159 4.237001 6 C s
393 3.961700 18 O s 16 -3.389468 1 N py
287 3.176425 13 C px 289 3.077154 13 C pz
Vector 102 Occ=0.000000D+00 E= 2.714498D-01
MO Center= 4.7D-01, 7.4D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.721406 13 C s 237 -16.449229 10 N s
335 12.943109 16 N s 14 6.231631 1 N s
289 6.164228 13 C pz 43 -5.726218 2 N s
16 -5.328147 1 N py 305 -4.958480 14 H s
238 -4.276180 10 N px 189 -4.157990 7 N px
Vector 103 Occ=0.000000D+00 E= 2.781008D-01
MO Center= 3.6D-01, 1.4D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 6.558837 13 C pz 335 -5.540269 16 N s
315 4.889040 15 H s 237 -4.837834 10 N s
238 3.698464 10 N px 239 3.391458 10 N py
159 3.363712 6 C s 161 -3.077995 6 C py
314 3.084605 15 H s 207 -3.041829 8 H s
Vector 104 Occ=0.000000D+00 E= 2.822759D-01
MO Center= 4.8D-01, 1.9D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.408848 10 N s 335 -14.430546 16 N s
130 -12.544652 5 C s 160 8.827411 6 C px
133 -6.764354 5 C pz 286 -6.742651 13 C s
289 6.598559 13 C pz 207 6.524485 8 H s
14 6.232272 1 N s 305 -5.482074 14 H s
Vector 105 Occ=0.000000D+00 E= 2.868996D-01
MO Center= -8.7D-02, 3.6D-01, -5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.654479 13 C s 130 -18.041071 5 C s
188 -9.025033 7 N s 237 8.277652 10 N s
191 7.398825 7 N pz 239 -6.732314 10 N py
43 -5.990852 2 N s 16 -5.532997 1 N py
422 5.318273 19 O s 315 -4.814343 15 H s
Vector 106 Occ=0.000000D+00 E= 2.946052D-01
MO Center= -4.5D-01, -3.5D-02, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.843623 2 N s 130 -22.772858 5 C s
335 13.437930 16 N s 14 -13.047021 1 N s
132 -8.820520 5 C py 131 8.515740 5 C px
15 7.845904 1 N px 16 7.558476 1 N py
240 -7.354595 10 N pz 256 -6.182500 11 H s
Vector 107 Occ=0.000000D+00 E= 2.964043D-01
MO Center= -1.3D-01, 1.7D-01, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.948141 13 C s 43 16.140903 2 N s
14 -15.154911 1 N s 130 -12.876707 5 C s
239 -8.357300 10 N py 160 6.093818 6 C px
132 -5.304751 5 C py 422 -5.211637 19 O s
217 -4.454401 9 H s 207 4.430017 8 H s
Vector 108 Occ=0.000000D+00 E= 3.005631D-01
MO Center= -1.4D-01, 7.7D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 36.345617 16 N s 237 -29.568398 10 N s
159 -18.650972 6 C s 188 12.985875 7 N s
240 -8.761904 10 N pz 286 7.159084 13 C s
336 -6.509185 16 N px 338 -6.427139 16 N pz
130 -5.959309 5 C s 364 -5.812110 17 O s
Vector 109 Occ=0.000000D+00 E= 3.111161D-01
MO Center= -6.1D-02, -1.3D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.879990 2 N s 14 -24.460008 1 N s
237 -13.386275 10 N s 188 -12.554234 7 N s
130 12.033711 5 C s 16 9.040733 1 N py
15 8.257896 1 N px 159 7.795978 6 C s
239 6.423306 10 N py 46 5.141852 2 N pz
Vector 110 Occ=0.000000D+00 E= 3.131491D-01
MO Center= 1.1D+00, 6.8D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 32.019778 16 N s 237 -16.460489 10 N s
130 -15.067289 5 C s 43 -14.516841 2 N s
14 10.597861 1 N s 159 10.190514 6 C s
240 -9.333911 10 N pz 336 -8.212198 16 N px
238 -5.817765 10 N px 364 -5.483659 17 O s
Vector 111 Occ=0.000000D+00 E= 3.175498D-01
MO Center= -1.2D-01, -3.4D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -9.820724 12 H s 188 9.052876 7 N s
133 -8.941480 5 C pz 131 -8.212472 5 C px
335 8.070029 16 N s 256 7.993637 11 H s
160 -7.581292 6 C px 43 -6.632262 2 N s
217 5.557231 9 H s 207 -5.131405 8 H s
Vector 112 Occ=0.000000D+00 E= 3.180753D-01
MO Center= -1.0D-01, -4.1D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.590589 2 N s 14 -14.554031 1 N s
159 -13.304026 6 C s 188 10.172765 7 N s
15 9.184380 1 N px 132 7.627538 5 C py
46 6.817147 2 N pz 72 -6.661286 3 O s
16 6.615869 1 N py 256 6.436308 11 H s
Vector 113 Occ=0.000000D+00 E= 3.234812D-01
MO Center= 1.1D-01, -8.9D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.121699 2 N s 335 17.753399 16 N s
237 -12.523690 10 N s 14 -11.823178 1 N s
286 -8.098310 13 C s 45 6.548684 2 N py
188 6.426181 7 N s 44 6.341806 2 N px
159 -5.944460 6 C s 336 -5.727148 16 N px
Vector 114 Occ=0.000000D+00 E= 3.317825D-01
MO Center= 3.2D-01, -5.0D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.373937 2 N s 14 -10.986628 1 N s
335 -10.603218 16 N s 188 -9.775657 7 N s
237 9.715631 10 N s 266 6.669233 12 H s
133 6.600746 5 C pz 289 -6.499264 13 C pz
131 6.427873 5 C px 240 6.449733 10 N pz
Vector 115 Occ=0.000000D+00 E= 3.339153D-01
MO Center= 5.5D-02, 1.2D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 20.071893 16 N s 43 12.314937 2 N s
237 -12.355668 10 N s 14 -11.191236 1 N s
130 9.600108 5 C s 159 -8.687181 6 C s
160 -7.530079 6 C px 289 7.395370 13 C pz
238 -7.116905 10 N px 240 -6.937691 10 N pz
Vector 116 Occ=0.000000D+00 E= 3.403266D-01
MO Center= 8.5D-02, -3.2D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.980962 7 N s 422 -10.581438 19 O s
14 -9.755037 1 N s 335 -9.765376 16 N s
286 9.322525 13 C s 130 -8.923828 5 C s
43 7.993245 2 N s 191 -5.748650 7 N pz
159 -5.707151 6 C s 131 5.614020 5 C px
Vector 117 Occ=0.000000D+00 E= 3.443377D-01
MO Center= -1.1D-01, -2.6D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.985104 6 C s 188 -9.198935 7 N s
14 -8.883250 1 N s 286 8.461456 13 C s
43 7.889369 2 N s 338 -6.537527 16 N pz
238 -4.617621 10 N px 440 4.569334 20 H s
207 -4.260643 8 H s 162 -3.516123 6 C pz
Vector 118 Occ=0.000000D+00 E= 3.474507D-01
MO Center= -5.1D-01, -3.4D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.846298 2 N s 16 10.420608 1 N py
14 -9.708303 1 N s 159 9.026441 6 C s
337 7.586304 16 N py 335 -5.451765 16 N s
237 -5.318348 10 N s 364 5.267719 17 O s
101 -5.014789 4 O s 17 4.867976 1 N pz
Vector 119 Occ=0.000000D+00 E= 3.528720D-01
MO Center= -4.0D-01, -5.4D-01, 6.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.676907 2 N s 159 -16.385324 6 C s
130 -8.021636 5 C s 335 7.636481 16 N s
101 -7.349681 4 O s 162 6.382672 6 C pz
393 -6.341100 18 O s 16 6.204676 1 N py
17 5.324892 1 N pz 188 5.165310 7 N s
Vector 120 Occ=0.000000D+00 E= 3.604720D-01
MO Center= -7.4D-01, -3.8D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.517840 6 C s 188 -19.819081 7 N s
130 -16.483713 5 C s 43 -10.906992 2 N s
237 10.872405 10 N s 72 8.838293 3 O s
286 8.386891 13 C s 126 -8.313356 5 C s
289 -8.232548 13 C pz 44 7.874637 2 N px
Vector 121 Occ=0.000000D+00 E= 3.643609D-01
MO Center= 5.5D-01, -1.4D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.108491 5 C s 159 -14.662728 6 C s
335 -7.681783 16 N s 188 6.799554 7 N s
133 6.738151 5 C pz 155 -6.365293 6 C s
237 -6.379345 10 N s 14 6.234520 1 N s
43 -5.387889 2 N s 364 5.277939 17 O s
Vector 122 Occ=0.000000D+00 E= 3.713328D-01
MO Center= 8.9D-01, 4.3D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 27.865003 10 N s 335 -21.346409 16 N s
188 -11.590315 7 N s 338 11.479774 16 N pz
336 8.698141 16 N px 159 8.157908 6 C s
240 7.630292 10 N pz 238 7.073747 10 N px
130 6.799443 5 C s 393 -5.914874 18 O s
Vector 123 Occ=0.000000D+00 E= 3.784107D-01
MO Center= 1.6D-01, 5.7D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.006093 7 N s 14 -21.558806 1 N s
43 15.863217 2 N s 422 -15.034506 19 O s
237 14.317092 10 N s 282 -11.392848 13 C s
335 -10.068617 16 N s 191 -9.256058 7 N pz
190 -8.557714 7 N py 17 6.539145 1 N pz
Vector 124 Occ=0.000000D+00 E= 3.895887D-01
MO Center= 4.5D-02, -4.9D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -31.636449 2 N s 14 30.860952 1 N s
130 -12.505919 5 C s 286 12.010253 13 C s
16 -10.558812 1 N py 159 10.311965 6 C s
45 -10.154222 2 N py 188 -9.351370 7 N s
364 -9.187695 17 O s 17 -8.614319 1 N pz
Vector 125 Occ=0.000000D+00 E= 4.002699D-01
MO Center= 3.5D-01, -5.7D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -16.738982 13 C s 130 16.592079 5 C s
43 -11.725745 2 N s 101 11.632668 4 O s
237 -10.936713 10 N s 393 -8.794569 18 O s
337 8.126676 16 N py 159 7.122201 6 C s
15 6.588968 1 N px 46 5.559532 2 N pz
Vector 126 Occ=0.000000D+00 E= 4.079076D-01
MO Center= -1.6D-01, -5.0D-01, 8.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.703380 6 C s 286 -12.140368 13 C s
335 -11.927882 16 N s 188 -8.903842 7 N s
237 8.413237 10 N s 101 -8.020636 4 O s
72 7.327027 3 O s 14 -7.003303 1 N s
155 6.271464 6 C s 239 5.974287 10 N py
Vector 127 Occ=0.000000D+00 E= 4.243212D-01
MO Center= 3.4D-01, -4.8D-01, -9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.028022 2 N s 14 -27.099782 1 N s
237 -17.466633 10 N s 15 15.957409 1 N px
130 -12.452765 5 C s 16 10.763676 1 N py
45 10.786777 2 N py 238 7.434146 10 N px
286 5.631145 13 C s 46 5.283859 2 N pz
Vector 128 Occ=0.000000D+00 E= 4.277305D-01
MO Center= -2.9D-01, 2.9D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 32.969785 16 N s 237 -23.576037 10 N s
159 18.626049 6 C s 43 -16.763376 2 N s
14 16.483162 1 N s 286 -15.343371 13 C s
130 12.513806 5 C s 422 -10.340178 19 O s
17 -9.519357 1 N pz 336 -8.473628 16 N px
Vector 129 Occ=0.000000D+00 E= 4.369821D-01
MO Center= -7.7D-01, 2.9D-01, -7.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.323629 7 N s 422 -24.927653 19 O s
14 20.800671 1 N s 335 -19.993131 16 N s
43 -17.804963 2 N s 364 11.990938 17 O s
45 -9.357875 2 N py 190 -8.994935 7 N py
191 -8.553953 7 N pz 238 8.220229 10 N px
Vector 130 Occ=0.000000D+00 E= 4.557448D-01
MO Center= -2.2D-01, 5.8D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 16.659810 16 N s 188 -13.577315 7 N s
422 11.184370 19 O s 393 -8.702216 18 O s
282 7.058894 13 C s 101 -5.925452 4 O s
130 -5.895772 5 C s 184 -5.607955 7 N s
286 5.489291 13 C s 237 -5.323541 10 N s
Vector 131 Occ=0.000000D+00 E= 4.717171D-01
MO Center= -4.3D-01, -7.6D-01, -6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.552888 3 O s 101 -16.437214 4 O s
188 -13.685890 7 N s 44 11.701649 2 N px
46 -11.401574 2 N pz 422 10.621877 19 O s
393 -9.696364 18 O s 364 9.440253 17 O s
130 8.785207 5 C s 337 8.642782 16 N py
Vector 132 Occ=0.000000D+00 E= 4.744725D-01
MO Center= 1.1D+00, -1.5D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 19.439549 18 O s 364 -18.597368 17 O s
337 -17.278135 16 N py 286 12.161222 13 C s
101 -11.182552 4 O s 72 10.720442 3 O s
130 -10.264210 5 C s 422 -6.814612 19 O s
188 6.443865 7 N s 44 6.319065 2 N px
Vector 133 Occ=0.000000D+00 E= 4.926432D-01
MO Center= -2.9D-01, 4.1D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 16.369965 16 N s 286 -9.397304 13 C s
422 7.296532 19 O s 237 -6.855202 10 N s
101 -6.280915 4 O s 155 -6.035337 6 C s
43 5.919418 2 N s 159 -5.630635 6 C s
282 -5.089080 13 C s 44 4.885268 2 N px
Vector 134 Occ=0.000000D+00 E= 5.049797D-01
MO Center= -2.6D-02, 6.4D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.712284 13 C s 159 -24.775167 6 C s
237 -16.311475 10 N s 282 13.617813 13 C s
130 13.499694 5 C s 72 -6.861164 3 O s
160 -6.648954 6 C px 43 6.255599 2 N s
46 5.604358 2 N pz 238 5.390701 10 N px
center of mass
--------------
x = 0.02305518 y = -0.04769256 z = 0.02051138
moments of inertia (a.u.)
------------------
1902.780270212055 -623.787794805584 -449.879226399138
-623.787794805584 2331.314639922379 -180.154353739703
-449.879226399138 -180.154353739703 3373.158625478197
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.528792 -0.109501 -0.109501 -0.309790
1 0 1 0 1.652499 0.545958 0.545958 0.560583
1 0 0 1 -0.443637 -0.386088 -0.386088 0.328540
2 2 0 0 -62.345028 -518.709308 -518.709308 975.073587
2 1 1 0 -7.887867 -155.845518 -155.845518 303.803170
2 1 0 1 -4.334523 -113.117026 -113.117026 221.899529
2 0 2 0 -60.100946 -413.794479 -413.794479 767.488012
2 0 1 1 -3.982342 -45.537107 -45.537107 87.091872
2 0 0 2 -55.848331 -145.530412 -145.530412 235.212493
Line search:
step= 1.00 grad=-4.6D-04 hess= 2.6D-04 energy= -768.367224 mode=downhill
new step= 0.87 predicted energy= -768.367228
--------
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 N 7.0000 -0.48264503 -0.85265288 0.19305582
2 N 7.0000 -1.31986144 -1.86768833 -0.25313626
3 O 8.0000 -2.41208163 -1.98202322 0.28336494
4 O 8.0000 -0.85611152 -2.60002649 -1.11876281
5 C 6.0000 0.63285166 -0.53536006 -0.73368700
6 C 6.0000 -1.11945951 0.30290595 0.84846170
7 N 7.0000 -1.09321735 1.49135682 0.01525521
8 H 1.0000 -2.13916751 0.02560954 1.08454437
9 H 1.0000 -0.58489165 0.53353969 1.76904186
10 N 7.0000 1.20548648 0.73393659 -0.33864832
11 H 1.0000 1.38630782 -1.30853895 -0.68987212
12 H 1.0000 0.26036195 -0.43181693 -1.75124445
13 C 6.0000 0.27989839 1.87529483 -0.33571745
14 H 1.0000 0.65695773 2.60455359 0.37236845
15 H 1.0000 0.24471860 2.31143249 -1.33007170
16 N 7.0000 2.16649659 0.68765368 0.69905181
17 O 8.0000 2.68482546 -0.39062130 0.92919810
18 O 8.0000 2.44014525 1.74919077 1.23744438
19 O 8.0000 -1.79800975 1.16426454 -1.20313498
20 H 1.0000 -2.52987177 1.79020186 -1.21286175
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 921.2447597402
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2681223014 0.4847926842 0.2837858692
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 3997.2
Time prior to 1st pass: 3997.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3672024755 -1.69D+03 4.45D-05 1.91D-04 4189.9
d= 0,ls=0.0,diis 2 -768.3672269593 -2.45D-05 2.47D-05 1.80D-05 4382.6
d= 0,ls=0.0,diis 3 -768.3672194464 7.51D-06 1.68D-05 9.95D-05 4575.4
d= 0,ls=0.0,diis 4 -768.3672285631 -9.12D-06 1.01D-05 5.25D-07 4768.0
d= 0,ls=0.0,diis 5 -768.3672286047 -4.16D-08 9.73D-06 2.31D-07 4960.7
Total DFT energy = -768.367228604719
One electron energy = -2878.582445506429
Coulomb energy = 1285.294074628214
Exchange-Corr. energy = -96.323617466654
Nuclear repulsion energy = 921.244759740150
Numeric. integr. density = 99.999962684440
Total iterative time = 963.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.027978D+01
MO Center= -1.1D+00, 3.0D-01, 8.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565316 6 C s 147 0.452743 6 C s
Vector 14 Occ=2.000000D+00 E=-1.279914D+00
MO Center= 2.3D+00, 6.7D-01, 8.2D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404095 16 N s 356 0.254265 17 O s
385 0.251558 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265774D+00
MO Center= -1.4D+00, -2.0D+00, -3.0D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.406967 2 N s 64 0.249563 3 O s
93 0.249101 4 O s
Vector 16 Occ=2.000000D+00 E=-1.118863D+00
MO Center= -1.4D+00, 1.2D+00, -7.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422481 19 O s 180 0.286603 7 N s
418 0.283128 19 O s
Vector 17 Occ=2.000000D+00 E=-1.099724D+00
MO Center= 2.4D+00, 6.9D-01, 9.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353132 18 O s 356 0.348770 17 O s
389 -0.252719 18 O s 360 0.250114 17 O s
329 -0.213934 16 N py 325 -0.151711 16 N py
Vector 18 Occ=2.000000D+00 E=-1.084242D+00
MO Center= -1.5D+00, -2.1D+00, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354591 3 O s 93 -0.346114 4 O s
68 0.256699 3 O s 97 -0.251318 4 O s
36 -0.157537 2 N px
Vector 19 Occ=2.000000D+00 E=-1.036056D+00
MO Center= 2.6D-01, 2.2D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.315922 10 N s 6 0.234665 1 N s
414 -0.187795 19 O s 122 0.162671 5 C s
233 0.155727 10 N s
Vector 20 Occ=2.000000D+00 E=-9.808379D-01
MO Center= 1.0D-02, -3.3D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.355552 1 N s 229 -0.287920 10 N s
Vector 21 Occ=2.000000D+00 E=-9.073964D-01
MO Center= -8.1D-01, 1.0D+00, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335573 7 N s 414 -0.258812 19 O s
418 -0.198549 19 O s 151 0.172675 6 C s
278 0.165068 13 C s 184 0.162068 7 N s
Vector 22 Occ=2.000000D+00 E=-7.910072D-01
MO Center= 7.8D-01, 5.6D-02, -8.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.320399 5 C s 327 -0.201567 16 N s
Vector 23 Occ=2.000000D+00 E=-7.855738D-01
MO Center= -3.5D-01, 3.6D-01, -7.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.305104 13 C s 151 -0.257177 6 C s
35 0.164665 2 N s
Vector 24 Occ=2.000000D+00 E=-7.149165D-01
MO Center= -1.9D-01, 4.8D-01, -4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.260477 7 N s 151 -0.190017 6 C s
278 -0.168968 13 C s
Vector 25 Occ=2.000000D+00 E=-6.612784D-01
MO Center= -3.7D-03, -3.6D-02, 1.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205818 2 N s 229 0.187219 10 N s
6 -0.181980 1 N s 327 -0.169659 16 N s
64 -0.154638 3 O s
Vector 26 Occ=2.000000D+00 E=-6.141937D-01
MO Center= -8.0D-02, 6.0D-01, -9.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.173569 5 C s
Vector 27 Occ=2.000000D+00 E=-6.045294D-01
MO Center= 1.1D+00, 3.1D-01, 3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.174651 16 N s 389 -0.173898 18 O s
385 -0.172320 18 O s 360 -0.170949 17 O s
328 0.162206 16 N px 356 -0.160422 17 O s
Vector 28 Occ=2.000000D+00 E=-6.017615D-01
MO Center= 4.7D-01, -1.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.171394 2 N s 330 0.170905 16 N pz
97 -0.169513 4 O s 360 -0.161893 17 O s
93 -0.157892 4 O s 389 -0.154943 18 O s
356 -0.150764 17 O s
Vector 29 Occ=2.000000D+00 E=-5.851707D-01
MO Center= -1.1D-01, -9.6D-02, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.137117 1 N pz 231 -0.124420 10 N py
Vector 30 Occ=2.000000D+00 E=-5.797031D-01
MO Center= -2.5D-01, -1.1D+00, -1.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.168915 4 O s 68 0.160273 3 O s
93 0.159265 4 O s 38 0.158150 2 N pz
330 0.155617 16 N pz
Vector 31 Occ=2.000000D+00 E=-5.686852D-01
MO Center= 3.5D-01, -2.0D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 -0.149535 16 N px 37 0.136167 2 N py
130 -0.136132 5 C s
Vector 32 Occ=2.000000D+00 E=-5.565706D-01
MO Center= 4.7D-02, 2.7D-01, -3.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.130504 2 N py 237 0.130323 10 N s
415 -0.126374 19 O px 389 0.123490 18 O s
Vector 33 Occ=2.000000D+00 E=-5.425476D-01
MO Center= 3.2D-01, -4.4D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.177408 17 O s 97 0.173350 4 O s
329 0.168854 16 N py 389 -0.161813 18 O s
Vector 34 Occ=2.000000D+00 E=-5.274307D-01
MO Center= -4.5D-01, -6.3D-01, 2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.176290 3 O s 65 0.162162 3 O px
38 0.160811 2 N pz 97 0.160620 4 O s
Vector 35 Occ=2.000000D+00 E=-5.067329D-01
MO Center= -8.3D-01, 7.6D-01, -5.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.178935 19 O s 181 0.153723 7 N px
414 0.152898 19 O s
Vector 36 Occ=2.000000D+00 E=-4.857015D-01
MO Center= -5.3D-01, -1.3D-01, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.176188 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.756310D-01
MO Center= -1.4D-01, 5.2D-01, -6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.178106 19 O py 123 -0.160095 5 C px
418 -0.153054 19 O s
Vector 38 Occ=2.000000D+00 E=-4.621128D-01
MO Center= -6.6D-02, 1.2D+00, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.208340 13 C pz 313 -0.181560 15 H s
285 0.156219 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.546440D-01
MO Center= 2.5D-01, 2.3D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.166151 5 C py 254 -0.155102 11 H s
Vector 40 Occ=2.000000D+00 E=-4.426875D-01
MO Center= -8.2D-01, 5.1D-01, 4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.219890 6 C px 205 -0.189608 8 H s
156 0.175182 6 C px 148 0.157645 6 C px
Vector 41 Occ=2.000000D+00 E=-3.768141D-01
MO Center= 6.1D-01, 1.7D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.176455 17 O pz 229 0.172525 10 N s
230 0.156147 10 N px 363 0.155468 17 O pz
234 0.152740 10 N px
Vector 42 Occ=2.000000D+00 E=-3.592816D-01
MO Center= 7.4D-01, -3.4D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.216020 10 N s 14 -0.169003 1 N s
386 0.155956 18 O px 357 0.155086 17 O px
Vector 43 Occ=2.000000D+00 E=-3.518285D-01
MO Center= -9.2D-01, 1.1D+00, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.249650 19 O py 420 0.240378 19 O py
415 0.213153 19 O px 419 0.198058 19 O px
417 -0.185787 19 O pz 421 -0.179171 19 O pz
412 0.173210 19 O py
Vector 44 Occ=2.000000D+00 E=-3.487195D-01
MO Center= 2.1D+00, 6.8D-01, 8.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.237357 18 O pz 43 0.228686 2 N s
359 0.218597 17 O pz 392 -0.215166 18 O pz
357 -0.201059 17 O px 363 0.196374 17 O pz
361 -0.182397 17 O px 237 -0.179506 10 N s
286 -0.172603 13 C s 384 -0.163251 18 O pz
Vector 45 Occ=2.000000D+00 E=-3.346353D-01
MO Center= -1.2D+00, -1.8D+00, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.212461 4 O pz 66 0.210435 3 O py
70 0.192686 3 O py 100 0.188841 4 O pz
67 -0.187678 3 O pz 159 0.169982 6 C s
71 -0.166692 3 O pz 94 0.163754 4 O px
335 0.162248 16 N s 155 0.159010 6 C s
Vector 46 Occ=2.000000D+00 E=-3.324669D-01
MO Center= -3.2D-01, -6.4D-01, 4.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.190894 4 O py 386 -0.177661 18 O px
390 -0.169999 18 O px 99 0.167430 4 O py
Vector 47 Occ=2.000000D+00 E=-3.248840D-01
MO Center= 1.7D+00, 2.7D-01, 5.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.188410 17 O px 357 0.185336 17 O px
359 0.181320 17 O pz 363 0.175646 17 O pz
387 0.171656 18 O py 358 0.169521 17 O py
237 0.163476 10 N s
Vector 48 Occ=2.000000D+00 E=-3.166099D-01
MO Center= -1.2D+00, -1.7D+00, -3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.256438 3 O py 94 -0.256476 4 O px
70 0.244704 3 O py 98 -0.230188 4 O px
90 -0.178960 4 O px 62 0.176876 3 O py
237 0.167950 10 N s
Vector 49 Occ=2.000000D+00 E=-3.088739D-01
MO Center= -3.1D-01, -5.5D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.227286 1 N pz 13 0.194312 1 N pz
67 -0.162496 3 O pz 236 0.156580 10 N pz
335 0.153572 16 N s 5 0.150599 1 N pz
Vector 50 Occ=2.000000D+00 E=-2.866025D-01
MO Center= -6.9D-01, 7.5D-01, -3.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.251293 7 N py 182 0.242174 7 N py
185 -0.168719 7 N px 178 0.165790 7 N py
Vector 51 Occ=0.000000D+00 E=-8.895516D-02
MO Center= 2.2D+00, 6.6D-01, 7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.474681 6 C s 334 0.314750 16 N pz
332 -0.305474 16 N px 286 -0.283738 13 C s
330 0.269572 16 N pz 328 -0.257076 16 N px
217 -0.221716 9 H s 237 0.205758 10 N s
363 -0.196027 17 O pz 361 0.194192 17 O px
Vector 52 Occ=0.000000D+00 E=-7.371059D-02
MO Center= -1.3D+00, -1.9D+00, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.591072 6 C s 130 0.569389 5 C s
43 0.473800 2 N s 237 -0.327977 10 N s
42 -0.314031 2 N pz 286 0.273646 13 C s
38 -0.269079 2 N pz 41 0.253930 2 N py
16 0.252095 1 N py 37 0.216702 2 N py
Vector 53 Occ=0.000000D+00 E=-2.971683D-02
MO Center= -2.0D+00, 2.0D+00, -8.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.139587 13 C s 159 2.313627 6 C s
441 -0.905996 20 H s 43 -0.848149 2 N s
315 -0.763133 15 H s 188 -0.704022 7 N s
335 -0.670092 16 N s 207 -0.663685 8 H s
305 -0.572575 14 H s 266 -0.535771 12 H s
Vector 54 Occ=0.000000D+00 E=-4.247589D-03
MO Center= 7.7D-02, 1.4D+00, -6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.472947 13 C s 130 2.577050 5 C s
217 -1.447101 9 H s 315 -1.435804 15 H s
237 -1.323235 10 N s 256 -1.179568 11 H s
305 -1.003175 14 H s 441 0.963531 20 H s
14 -0.782765 1 N s 162 0.770429 6 C pz
Vector 55 Occ=0.000000D+00 E=-1.604534D-03
MO Center= -7.7D-02, 1.3D+00, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.891296 6 C s 130 -3.077442 5 C s
315 2.936816 15 H s 286 -2.404701 13 C s
217 -2.185492 9 H s 266 1.722719 12 H s
289 1.704249 13 C pz 305 -1.433738 14 H s
207 -0.908385 8 H s 131 0.810685 5 C px
Vector 56 Occ=0.000000D+00 E= 8.713641D-03
MO Center= 2.1D-01, 1.2D+00, -8.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.214258 5 C s 286 -6.823800 13 C s
266 -2.381175 12 H s 305 2.094194 14 H s
315 1.756455 15 H s 14 -1.480742 1 N s
256 -1.448546 11 H s 126 1.260072 5 C s
207 -1.067370 8 H s 239 1.053676 10 N py
Vector 57 Occ=0.000000D+00 E= 1.833249D-02
MO Center= -1.3D+00, 6.2D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.543494 6 C s 207 -3.526194 8 H s
286 -1.882733 13 C s 130 -1.786855 5 C s
256 1.792391 11 H s 188 1.531232 7 N s
161 -1.343211 6 C py 160 -1.250839 6 C px
217 1.083052 9 H s 335 1.068151 16 N s
Vector 58 Occ=0.000000D+00 E= 2.702099D-02
MO Center= 3.7D-01, 1.1D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.891225 6 C s 188 -3.653493 7 N s
130 -3.557338 5 C s 256 3.348186 11 H s
217 -3.277109 9 H s 315 -2.411327 15 H s
160 2.177402 6 C px 305 2.153571 14 H s
266 -1.827101 12 H s 286 -1.765774 13 C s
Vector 59 Occ=0.000000D+00 E= 3.197380D-02
MO Center= -9.2D-01, 2.1D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.417839 13 C s 207 -4.817806 8 H s
160 -3.750643 6 C px 217 3.000233 9 H s
256 -2.701360 11 H s 266 2.428935 12 H s
237 -2.223209 10 N s 288 -2.113973 13 C py
159 -1.977121 6 C s 131 1.951066 5 C px
Vector 60 Occ=0.000000D+00 E= 3.795749D-02
MO Center= 3.8D-01, 1.0D+00, -6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.246673 5 C s 266 -5.379285 12 H s
305 -5.362611 14 H s 315 4.408690 15 H s
256 4.156491 11 H s 159 -3.836592 6 C s
289 3.741832 13 C pz 131 -3.212257 5 C px
132 3.095597 5 C py 237 -1.952854 10 N s
Vector 61 Occ=0.000000D+00 E= 4.040851D-02
MO Center= 8.9D-01, 9.3D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.203131 6 C s 286 -2.775953 13 C s
287 1.987846 13 C px 43 -1.841927 2 N s
217 -1.595913 9 H s 130 1.575266 5 C s
160 1.480289 6 C px 266 -1.463897 12 H s
207 1.239801 8 H s 240 1.200659 10 N pz
Vector 62 Occ=0.000000D+00 E= 5.651326D-02
MO Center= -3.5D-01, -2.5D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.332951 6 C s 188 -4.296016 7 N s
286 3.403550 13 C s 130 2.416823 5 C s
162 -1.981799 6 C pz 256 -1.952658 11 H s
43 -1.941140 2 N s 315 -1.576137 15 H s
160 1.515798 6 C px 133 1.446355 5 C pz
Vector 63 Occ=0.000000D+00 E= 6.884766D-02
MO Center= 3.6D-02, 6.3D-01, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.296860 6 C s 188 -4.048708 7 N s
266 -3.794493 12 H s 130 3.438628 5 C s
162 -3.186502 6 C pz 315 -2.357722 15 H s
217 2.292770 9 H s 133 -2.274386 5 C pz
14 -2.184061 1 N s 335 -1.870965 16 N s
Vector 64 Occ=0.000000D+00 E= 7.438505D-02
MO Center= -8.3D-01, 1.4D+00, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.363149 5 C s 237 -5.391348 10 N s
14 -3.999248 1 N s 315 3.899209 15 H s
289 3.608045 13 C pz 217 -3.517664 9 H s
305 -3.403585 14 H s 159 3.187687 6 C s
422 -3.015310 19 O s 286 2.846395 13 C s
Vector 65 Occ=0.000000D+00 E= 8.445283D-02
MO Center= -3.0D-01, 3.4D-01, -3.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.504863 5 C s 237 -4.813802 10 N s
207 -4.532891 8 H s 131 -4.299127 5 C px
160 -3.904898 6 C px 188 -3.561840 7 N s
266 -3.070436 12 H s 286 3.068250 13 C s
14 -2.890858 1 N s 256 2.533233 11 H s
Vector 66 Occ=0.000000D+00 E= 8.823625D-02
MO Center= -4.7D-01, 5.7D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.745175 13 C s 130 8.495572 5 C s
315 -5.999524 15 H s 188 -5.214943 7 N s
237 -4.924216 10 N s 14 -4.863723 1 N s
43 3.561649 2 N s 305 3.252287 14 H s
289 -3.101475 13 C pz 161 -2.623818 6 C py
Vector 67 Occ=0.000000D+00 E= 9.047314D-02
MO Center= 1.6D-01, 5.4D-01, 9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.113855 6 C s 130 -10.970883 5 C s
160 7.222164 6 C px 217 -5.849655 9 H s
286 5.279075 13 C s 237 -4.830671 10 N s
207 4.443081 8 H s 43 -3.896347 2 N s
188 -3.225824 7 N s 132 -2.475339 5 C py
Vector 68 Occ=0.000000D+00 E= 9.574241D-02
MO Center= -3.0D-02, -2.0D-01, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.197524 6 C s 335 7.958369 16 N s
130 -7.099395 5 C s 207 -4.842839 8 H s
256 -4.635141 11 H s 131 4.554470 5 C px
43 4.407329 2 N s 305 -4.186590 14 H s
237 -3.822229 10 N s 266 3.583150 12 H s
Vector 69 Occ=0.000000D+00 E= 9.929953D-02
MO Center= 5.1D-01, 6.2D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.614377 6 C s 188 -5.879165 7 N s
266 5.710861 12 H s 43 -4.744155 2 N s
237 4.276013 10 N s 288 3.980025 13 C py
305 -3.880889 14 H s 286 -3.611110 13 C s
133 3.112239 5 C pz 160 2.902950 6 C px
Vector 70 Occ=0.000000D+00 E= 1.028573D-01
MO Center= -2.2D-01, -6.9D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.774304 1 N s 130 6.313307 5 C s
132 5.787672 5 C py 335 -4.431885 16 N s
256 4.384392 11 H s 159 -3.975745 6 C s
44 -3.747818 2 N px 72 -3.716026 3 O s
286 -3.543787 13 C s 45 -3.017777 2 N py
Vector 71 Occ=0.000000D+00 E= 1.055703D-01
MO Center= 3.8D-01, 1.2D+00, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.562194 13 C s 130 -16.237075 5 C s
14 8.431370 1 N s 159 -7.245925 6 C s
288 -5.281543 13 C py 132 -4.160546 5 C py
315 -4.062789 15 H s 239 -3.764995 10 N py
188 -3.720253 7 N s 237 3.304929 10 N s
Vector 72 Occ=0.000000D+00 E= 1.125711D-01
MO Center= -2.2D-01, 1.4D+00, 3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.288918 6 C s 286 -13.432996 13 C s
237 13.325706 10 N s 130 -8.501510 5 C s
335 -6.068134 16 N s 305 3.936261 14 H s
217 -3.871442 9 H s 422 -3.686923 19 O s
43 -3.515922 2 N s 133 -3.290366 5 C pz
Vector 73 Occ=0.000000D+00 E= 1.145342D-01
MO Center= -5.5D-01, 9.9D-01, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.235590 5 C s 43 9.016695 2 N s
217 -7.494128 9 H s 14 -7.238294 1 N s
162 7.115461 6 C pz 286 5.614442 13 C s
188 4.848438 7 N s 237 -3.247942 10 N s
159 -2.866687 6 C s 131 -2.535190 5 C px
Vector 74 Occ=0.000000D+00 E= 1.164480D-01
MO Center= 1.1D+00, 7.8D-03, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.195487 5 C s 159 -8.518767 6 C s
256 -7.347577 11 H s 133 5.871611 5 C pz
43 5.406140 2 N s 237 -4.308305 10 N s
131 3.722668 5 C px 266 3.738408 12 H s
14 -3.434724 1 N s 337 3.283275 16 N py
Vector 75 Occ=0.000000D+00 E= 1.211924D-01
MO Center= -5.2D-01, 2.4D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.445867 5 C s 217 5.248862 9 H s
207 -4.177997 8 H s 315 -4.045214 15 H s
43 -3.936887 2 N s 160 -3.745255 6 C px
188 3.469911 7 N s 288 3.081368 13 C py
14 2.846275 1 N s 289 -2.626105 13 C pz
Vector 76 Occ=0.000000D+00 E= 1.232497D-01
MO Center= -9.8D-01, -4.2D-02, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.691220 5 C s 286 -9.322814 13 C s
207 8.394710 8 H s 160 7.437467 6 C px
266 -5.834130 12 H s 43 -4.408525 2 N s
237 4.237698 10 N s 289 -3.897945 13 C pz
217 -3.462326 9 H s 161 3.317560 6 C py
Vector 77 Occ=0.000000D+00 E= 1.289966D-01
MO Center= -4.3D-01, -6.4D-02, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.019850 6 C s 130 8.945588 5 C s
160 -6.551904 6 C px 289 5.705464 13 C pz
237 -5.487423 10 N s 286 5.414626 13 C s
266 -5.281077 12 H s 207 -5.155367 8 H s
335 4.977977 16 N s 315 4.571535 15 H s
Vector 78 Occ=0.000000D+00 E= 1.317502D-01
MO Center= -1.2D-01, 1.4D-01, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.249905 5 C s 188 8.033568 7 N s
159 -7.965820 6 C s 315 7.998774 15 H s
266 -7.099082 12 H s 289 6.832002 13 C pz
305 -5.542344 14 H s 133 -4.304426 5 C pz
43 3.762174 2 N s 422 -3.705966 19 O s
Vector 79 Occ=0.000000D+00 E= 1.378320D-01
MO Center= 3.1D-01, -1.1D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.332649 6 C s 256 -7.317386 11 H s
188 -5.575870 7 N s 131 5.489782 5 C px
305 5.156584 14 H s 132 -4.914878 5 C py
337 -4.190182 16 N py 364 -3.789886 17 O s
126 3.333538 5 C s 288 -3.104421 13 C py
Vector 80 Occ=0.000000D+00 E= 1.426211D-01
MO Center= 2.4D-01, 3.5D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 12.654930 13 C s 188 -8.024294 7 N s
335 -5.142839 16 N s 159 -4.384253 6 C s
305 -4.108642 14 H s 72 -4.069060 3 O s
256 -4.023706 11 H s 237 3.771210 10 N s
130 3.522349 5 C s 132 -3.509804 5 C py
Vector 81 Occ=0.000000D+00 E= 1.524015D-01
MO Center= -3.4D-01, 3.6D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.459842 6 C s 188 -13.847187 7 N s
14 -8.517367 1 N s 286 -7.297771 13 C s
422 7.131383 19 O s 237 6.619643 10 N s
266 -5.373998 12 H s 256 4.924785 11 H s
337 4.842217 16 N py 364 4.297903 17 O s
Vector 82 Occ=0.000000D+00 E= 1.622283D-01
MO Center= -1.0D-01, -1.8D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.637328 2 N s 14 12.649601 1 N s
130 7.528969 5 C s 44 -6.988885 2 N px
286 -5.659826 13 C s 16 -5.074041 1 N py
72 -3.877778 3 O s 162 3.771598 6 C pz
17 -3.659003 1 N pz 217 -3.658925 9 H s
Vector 83 Occ=0.000000D+00 E= 1.672483D-01
MO Center= 3.3D-01, 1.1D-02, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.881398 2 N s 130 -12.271717 5 C s
14 -11.217533 1 N s 159 8.393953 6 C s
132 -6.964606 5 C py 393 6.336077 18 O s
337 -6.159466 16 N py 286 5.873497 13 C s
364 -5.878748 17 O s 46 5.677916 2 N pz
Vector 84 Occ=0.000000D+00 E= 1.701956D-01
MO Center= 1.8D-02, 1.5D-01, -5.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.566323 5 C s 159 -14.853601 6 C s
237 -9.467943 10 N s 43 7.326726 2 N s
335 6.544322 16 N s 72 -6.274648 3 O s
46 5.165218 2 N pz 101 5.112739 4 O s
337 4.202988 16 N py 188 4.130532 7 N s
Vector 85 Occ=0.000000D+00 E= 1.748815D-01
MO Center= -4.0D-01, 5.2D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.183922 16 N s 43 -4.401554 2 N s
130 -4.130931 5 C s 101 4.082613 4 O s
14 3.380729 1 N s 72 -3.279950 3 O s
44 -3.197335 2 N px 237 -3.115355 10 N s
393 -2.766508 18 O s 337 2.699933 16 N py
Vector 86 Occ=0.000000D+00 E= 1.783163D-01
MO Center= -9.0D-01, -1.4D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.972961 13 C s 188 -9.873624 7 N s
130 -8.504991 5 C s 155 5.802952 6 C s
422 5.599345 19 O s 288 -5.462996 13 C py
190 4.685396 7 N py 237 3.362963 10 N s
282 3.253464 13 C s 132 -2.906937 5 C py
Vector 87 Occ=0.000000D+00 E= 1.863691D-01
MO Center= -1.2D-01, 2.5D-01, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.078230 10 N s 335 -9.136444 16 N s
188 9.029490 7 N s 286 -9.058387 13 C s
43 7.678657 2 N s 14 -6.160543 1 N s
130 5.139175 5 C s 161 4.439035 6 C py
282 -4.448368 13 C s 288 3.973267 13 C py
Vector 88 Occ=0.000000D+00 E= 1.964535D-01
MO Center= 7.6D-01, 2.1D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.476816 2 N s 14 -8.240825 1 N s
130 8.189171 5 C s 237 -6.401514 10 N s
238 6.408670 10 N px 188 5.977549 7 N s
126 4.989350 5 C s 217 -3.582867 9 H s
266 -3.491737 12 H s 131 -3.150960 5 C px
Vector 89 Occ=0.000000D+00 E= 2.011305D-01
MO Center= 8.8D-01, 3.8D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.788644 6 C s 130 9.449903 5 C s
43 -8.999110 2 N s 335 8.188999 16 N s
237 -8.002953 10 N s 188 -7.269240 7 N s
162 -4.022445 6 C pz 338 -3.975144 16 N pz
266 -3.587748 12 H s 286 -3.349781 13 C s
Vector 90 Occ=0.000000D+00 E= 2.053757D-01
MO Center= 2.0D-01, 2.8D-02, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.706523 13 C s 130 -10.981533 5 C s
43 8.474291 2 N s 159 -6.361813 6 C s
337 -5.688532 16 N py 288 -4.712877 13 C py
393 4.245727 18 O s 188 -4.087586 7 N s
364 -3.984374 17 O s 133 -3.433605 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.103042D-01
MO Center= -3.0D-01, 1.4D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.800890 2 N s 130 -9.532013 5 C s
286 8.075865 13 C s 159 -6.315725 6 C s
131 6.184682 5 C px 15 4.533664 1 N px
256 -3.778549 11 H s 160 -3.711281 6 C px
266 3.728259 12 H s 188 3.229285 7 N s
Vector 92 Occ=0.000000D+00 E= 2.202911D-01
MO Center= -5.2D-01, -2.1D-01, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.806028 5 C s 286 -11.266720 13 C s
14 -6.357971 1 N s 133 5.487331 5 C pz
288 5.281828 13 C py 337 4.922097 16 N py
237 -4.520987 10 N s 132 3.978265 5 C py
335 3.886016 16 N s 159 3.472859 6 C s
Vector 93 Occ=0.000000D+00 E= 2.228313D-01
MO Center= -3.9D-01, 8.5D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.304383 6 C s 335 -11.015462 16 N s
188 -7.492334 7 N s 286 6.070780 13 C s
160 5.681256 6 C px 43 -4.236022 2 N s
15 -3.768386 1 N px 162 -3.750262 6 C pz
240 3.607691 10 N pz 207 3.371207 8 H s
Vector 94 Occ=0.000000D+00 E= 2.307257D-01
MO Center= -1.8D-01, 1.3D-01, 7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.201636 6 C s 335 -9.086121 16 N s
43 -8.325583 2 N s 188 -7.144761 7 N s
237 5.341421 10 N s 17 -5.259732 1 N pz
160 5.013144 6 C px 131 4.682470 5 C px
161 -4.512312 6 C py 72 4.325811 3 O s
Vector 95 Occ=0.000000D+00 E= 2.375361D-01
MO Center= 9.3D-02, -9.9D-02, -5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.600286 6 C s 286 -11.784084 13 C s
160 8.596892 6 C px 130 -6.404555 5 C s
16 -5.394019 1 N py 43 -4.512717 2 N s
289 -4.514151 13 C pz 188 -4.417226 7 N s
207 4.020191 8 H s 132 3.845933 5 C py
Vector 96 Occ=0.000000D+00 E= 2.418315D-01
MO Center= -1.0D-01, 7.0D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.296152 6 C s 130 -16.868212 5 C s
162 -5.481645 6 C pz 132 -4.979288 5 C py
43 -4.739880 2 N s 14 4.594283 1 N s
131 4.324000 5 C px 189 4.296856 7 N px
286 -4.176718 13 C s 287 3.878850 13 C px
Vector 97 Occ=0.000000D+00 E= 2.483234D-01
MO Center= -4.5D-01, -3.2D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.991123 5 C s 335 -10.767973 16 N s
14 -7.243147 1 N s 43 -4.668641 2 N s
160 4.313169 6 C px 207 4.308335 8 H s
217 -3.692188 9 H s 15 -3.269708 1 N px
126 2.992138 5 C s 240 2.999627 10 N pz
Vector 98 Occ=0.000000D+00 E= 2.525577D-01
MO Center= 6.8D-02, -2.7D-02, -2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.543455 5 C s 159 -27.779146 6 C s
132 9.048749 5 C py 286 -8.856554 13 C s
188 6.902609 7 N s 15 -6.299039 1 N px
160 -6.047367 6 C px 43 -5.751399 2 N s
217 5.208971 9 H s 266 -4.672765 12 H s
Vector 99 Occ=0.000000D+00 E= 2.571814D-01
MO Center= -2.2D-01, -4.5D-02, 8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.455654 6 C s 335 -9.958550 16 N s
43 -7.890034 2 N s 237 6.084255 10 N s
160 5.767263 6 C px 16 -5.521519 1 N py
238 5.396340 10 N px 190 -5.349942 7 N py
422 -4.858777 19 O s 188 4.313130 7 N s
Vector 100 Occ=0.000000D+00 E= 2.617990D-01
MO Center= 4.3D-01, 9.7D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 40.031789 13 C s 159 -26.713238 6 C s
335 -12.788355 16 N s 14 10.386871 1 N s
288 -8.128885 13 C py 160 -7.992983 6 C px
289 4.508625 13 C pz 132 -4.195424 5 C py
217 3.984065 9 H s 155 -3.952568 6 C s
Vector 101 Occ=0.000000D+00 E= 2.645418D-01
MO Center= 4.4D-01, 1.6D-02, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.889795 5 C s 14 -7.697456 1 N s
188 7.652960 7 N s 337 -6.032771 16 N py
364 -4.514647 17 O s 393 3.997570 18 O s
159 3.528812 6 C s 16 -3.293283 1 N py
289 3.203721 13 C pz 287 3.157146 13 C px
Vector 102 Occ=0.000000D+00 E= 2.714510D-01
MO Center= 4.7D-01, 7.4D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.580852 13 C s 237 -16.504983 10 N s
335 12.938004 16 N s 14 6.239438 1 N s
289 6.197743 13 C pz 43 -5.747779 2 N s
16 -5.319399 1 N py 305 -4.970995 14 H s
238 -4.285152 10 N px 189 -4.145185 7 N px
Vector 103 Occ=0.000000D+00 E= 2.780139D-01
MO Center= 3.6D-01, 1.4D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 6.525971 13 C pz 335 -5.539996 16 N s
315 4.873186 15 H s 237 -4.837483 10 N s
238 3.712129 10 N px 239 3.405269 10 N py
159 3.219477 6 C s 161 -3.116761 6 C py
207 -3.097583 8 H s 314 3.087538 15 H s
Vector 104 Occ=0.000000D+00 E= 2.823008D-01
MO Center= 4.8D-01, 1.9D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.455076 10 N s 335 -14.534917 16 N s
130 -12.503627 5 C s 160 8.840999 6 C px
133 -6.779420 5 C pz 286 -6.745957 13 C s
289 6.628460 13 C pz 207 6.525362 8 H s
14 6.279700 1 N s 305 -5.483315 14 H s
Vector 105 Occ=0.000000D+00 E= 2.869098D-01
MO Center= -8.8D-02, 3.6D-01, -5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.650267 13 C s 130 -18.010163 5 C s
188 -9.056552 7 N s 237 8.246670 10 N s
191 7.393884 7 N pz 239 -6.712969 10 N py
43 -5.870546 2 N s 16 -5.500935 1 N py
422 5.328628 19 O s 315 -4.832125 15 H s
Vector 106 Occ=0.000000D+00 E= 2.946263D-01
MO Center= -4.3D-01, 5.4D-03, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.373617 2 N s 130 -22.268664 5 C s
335 13.495121 16 N s 14 -12.567773 1 N s
132 -8.601424 5 C py 131 8.423553 5 C px
15 7.792439 1 N px 16 7.551570 1 N py
240 -7.274069 10 N pz 256 -6.093654 11 H s
Vector 107 Occ=0.000000D+00 E= 2.963963D-01
MO Center= -1.4D-01, 1.4D-01, 7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.850083 13 C s 43 16.916771 2 N s
14 -15.426350 1 N s 130 -13.756518 5 C s
239 -8.376404 10 N py 160 6.119753 6 C px
132 -5.664584 5 C py 422 -5.287800 19 O s
207 4.470576 8 H s 217 -4.366653 9 H s
Vector 108 Occ=0.000000D+00 E= 3.006515D-01
MO Center= -1.6D-01, 6.2D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 36.088107 16 N s 237 -29.458399 10 N s
159 -18.692457 6 C s 188 13.026573 7 N s
240 -8.670512 10 N pz 286 6.909602 13 C s
336 -6.442624 16 N px 338 -6.381976 16 N pz
364 -5.785048 17 O s 130 -5.659748 5 C s
Vector 109 Occ=0.000000D+00 E= 3.111246D-01
MO Center= -5.9D-02, -1.3D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.613647 2 N s 14 -24.320416 1 N s
237 -13.353957 10 N s 188 -12.537895 7 N s
130 12.171398 5 C s 16 8.966475 1 N py
15 8.194726 1 N px 159 7.761292 6 C s
239 6.410511 10 N py 337 -5.149266 16 N py
Vector 110 Occ=0.000000D+00 E= 3.132542D-01
MO Center= 1.1D+00, 6.9D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 32.253061 16 N s 237 -16.728820 10 N s
130 -15.050577 5 C s 43 -14.407015 2 N s
14 10.528758 1 N s 159 10.111484 6 C s
240 -9.426647 10 N pz 336 -8.237529 16 N px
238 -5.833226 10 N px 364 -5.548279 17 O s
Vector 111 Occ=0.000000D+00 E= 3.175740D-01
MO Center= -7.2D-02, -3.7D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.049222 7 N s 266 -9.878829 12 H s
133 -8.842058 5 C pz 131 -8.606638 5 C px
256 8.509503 11 H s 160 -7.929904 6 C px
335 7.643308 16 N s 15 5.717544 1 N px
217 5.542570 9 H s 207 -5.332349 8 H s
Vector 112 Occ=0.000000D+00 E= 3.180998D-01
MO Center= -1.5D-01, -3.9D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.153973 2 N s 14 -14.989549 1 N s
159 -12.801903 6 C s 188 9.266083 7 N s
15 8.745976 1 N px 132 7.279598 5 C py
16 6.989620 1 N py 46 6.958681 2 N pz
72 -6.905300 3 O s 289 6.261327 13 C pz
Vector 113 Occ=0.000000D+00 E= 3.235350D-01
MO Center= 1.3D-01, -8.9D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.015185 2 N s 335 17.944094 16 N s
237 -12.668925 10 N s 14 -11.722219 1 N s
286 -8.016283 13 C s 45 6.525353 2 N py
188 6.497550 7 N s 44 6.322692 2 N px
159 -5.984005 6 C s 336 -5.790769 16 N px
Vector 114 Occ=0.000000D+00 E= 3.316889D-01
MO Center= 3.1D-01, -5.1D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.675615 2 N s 14 -11.236983 1 N s
335 -10.448494 16 N s 188 -9.646875 7 N s
237 9.578610 10 N s 266 6.614246 12 H s
133 6.546036 5 C pz 131 6.410259 5 C px
240 6.405762 10 N pz 289 -6.431413 13 C pz
Vector 115 Occ=0.000000D+00 E= 3.339396D-01
MO Center= 4.0D-02, 1.2D-01, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 19.960457 16 N s 43 12.603328 2 N s
237 -12.374690 10 N s 14 -11.438987 1 N s
130 9.717365 5 C s 159 -8.766643 6 C s
160 -7.571506 6 C px 289 7.456321 13 C pz
238 -7.057523 10 N px 240 -6.937504 10 N pz
Vector 116 Occ=0.000000D+00 E= 3.402932D-01
MO Center= 9.0D-02, -3.1D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.962426 7 N s 422 -10.604048 19 O s
14 -9.983790 1 N s 335 -9.897712 16 N s
286 9.357640 13 C s 130 -8.963895 5 C s
43 8.359038 2 N s 191 -5.739423 7 N pz
131 5.619410 5 C px 159 -5.512856 6 C s
Vector 117 Occ=0.000000D+00 E= 3.443093D-01
MO Center= -1.1D-01, -2.6D-01, 9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.055570 6 C s 188 -9.261128 7 N s
14 -8.712514 1 N s 286 8.372388 13 C s
43 7.586299 2 N s 338 -6.545161 16 N pz
238 -4.634811 10 N px 440 4.579011 20 H s
207 -4.255261 8 H s 162 -3.570202 6 C pz
Vector 118 Occ=0.000000D+00 E= 3.473709D-01
MO Center= -5.1D-01, -3.4D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.122997 2 N s 16 10.540907 1 N py
14 -9.746521 1 N s 159 8.958693 6 C s
337 7.632574 16 N py 335 -5.393346 16 N s
237 -5.351416 10 N s 364 5.279084 17 O s
101 -5.071859 4 O s 17 4.883997 1 N pz
Vector 119 Occ=0.000000D+00 E= 3.528135D-01
MO Center= -4.1D-01, -5.5D-01, 7.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.688510 2 N s 159 -16.361971 6 C s
130 -8.121935 5 C s 335 7.681515 16 N s
101 -7.342883 4 O s 162 6.363234 6 C pz
393 -6.308534 18 O s 16 6.176612 1 N py
17 5.292383 1 N pz 188 5.101149 7 N s
Vector 120 Occ=0.000000D+00 E= 3.603149D-01
MO Center= -7.4D-01, -3.8D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.550352 6 C s 188 -19.896879 7 N s
130 -16.667734 5 C s 237 10.849521 10 N s
43 -10.628129 2 N s 72 8.836482 3 O s
286 8.516650 13 C s 126 -8.327229 5 C s
289 -8.225629 13 C pz 44 7.937164 2 N px
Vector 121 Occ=0.000000D+00 E= 3.644006D-01
MO Center= 5.5D-01, -1.4D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.037149 5 C s 159 -14.528420 6 C s
335 -8.042937 16 N s 133 6.757332 5 C pz
188 6.566190 7 N s 14 6.334943 1 N s
155 -6.322048 6 C s 237 -6.025097 10 N s
43 -5.510315 2 N s 364 5.315003 17 O s
Vector 122 Occ=0.000000D+00 E= 3.713237D-01
MO Center= 9.0D-01, 4.3D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 27.985779 10 N s 335 -21.414326 16 N s
188 -11.676866 7 N s 338 11.491537 16 N pz
336 8.738045 16 N px 159 8.302083 6 C s
240 7.658245 10 N pz 238 7.100293 10 N px
130 6.589074 5 C s 393 -5.918150 18 O s
Vector 123 Occ=0.000000D+00 E= 3.784184D-01
MO Center= 1.7D-01, 5.7D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.911835 7 N s 14 -21.408094 1 N s
43 15.774806 2 N s 422 -14.956929 19 O s
237 14.362728 10 N s 282 -11.360862 13 C s
335 -10.055400 16 N s 191 -9.228110 7 N pz
190 -8.541544 7 N py 17 6.522236 1 N pz
Vector 124 Occ=0.000000D+00 E= 3.895768D-01
MO Center= 4.8D-02, -5.0D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -31.593716 2 N s 14 30.843349 1 N s
130 -12.541602 5 C s 286 11.957105 13 C s
16 -10.596426 1 N py 159 10.345984 6 C s
45 -10.146041 2 N py 188 -9.437473 7 N s
364 -9.177354 17 O s 17 -8.620294 1 N pz
Vector 125 Occ=0.000000D+00 E= 4.002342D-01
MO Center= 3.6D-01, -5.7D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -16.765950 13 C s 130 16.644827 5 C s
43 -11.883575 2 N s 101 11.616529 4 O s
237 -10.712663 10 N s 393 -8.735423 18 O s
337 8.123828 16 N py 159 7.232769 6 C s
15 6.523728 1 N px 46 5.519988 2 N pz
Vector 126 Occ=0.000000D+00 E= 4.078139D-01
MO Center= -1.6D-01, -5.0D-01, 6.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.700870 6 C s 286 -12.164565 13 C s
335 -11.866019 16 N s 188 -8.822614 7 N s
237 8.388781 10 N s 101 -8.112656 4 O s
72 7.294876 3 O s 14 -7.042262 1 N s
155 6.268552 6 C s 239 6.000862 10 N py
Vector 127 Occ=0.000000D+00 E= 4.242518D-01
MO Center= 3.3D-01, -4.7D-01, -9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.273724 2 N s 14 -27.403983 1 N s
237 -16.875685 10 N s 15 16.145532 1 N px
130 -12.712306 5 C s 16 10.984890 1 N py
45 10.804588 2 N py 238 7.676645 10 N px
286 5.993642 13 C s 46 5.284579 2 N pz
Vector 128 Occ=0.000000D+00 E= 4.278484D-01
MO Center= -3.0D-01, 3.0D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 32.964243 16 N s 237 -24.174230 10 N s
159 18.526786 6 C s 14 15.944632 1 N s
43 -15.929750 2 N s 286 -15.226184 13 C s
130 12.235710 5 C s 422 -10.807066 19 O s
17 -9.370622 1 N pz 336 -8.584538 16 N px
Vector 129 Occ=0.000000D+00 E= 4.369909D-01
MO Center= -7.6D-01, 2.7D-01, -7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.248605 7 N s 422 -24.788400 19 O s
14 20.719371 1 N s 335 -20.475203 16 N s
43 -17.784119 2 N s 364 11.969978 17 O s
45 -9.398035 2 N py 190 -8.980214 7 N py
191 -8.511462 7 N pz 238 8.294934 10 N px
Vector 130 Occ=0.000000D+00 E= 4.557430D-01
MO Center= -2.1D-01, 5.8D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 16.897620 16 N s 188 -13.650993 7 N s
422 11.229805 19 O s 393 -8.770672 18 O s
282 7.052863 13 C s 130 -5.864476 5 C s
101 -5.832426 4 O s 184 -5.600751 7 N s
237 -5.458533 10 N s 286 5.368156 13 C s
Vector 131 Occ=0.000000D+00 E= 4.717609D-01
MO Center= -4.2D-01, -7.6D-01, -5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.483273 3 O s 101 -16.416942 4 O s
188 -13.677133 7 N s 44 11.699089 2 N px
46 -11.351083 2 N pz 422 10.646303 19 O s
393 -9.811060 18 O s 364 9.551446 17 O s
130 8.895011 5 C s 337 8.753584 16 N py
Vector 132 Occ=0.000000D+00 E= 4.745088D-01
MO Center= 1.1D+00, -1.6D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 19.367602 18 O s 364 -18.621961 17 O s
337 -17.273143 16 N py 286 12.104382 13 C s
101 -11.308275 4 O s 72 10.765778 3 O s
130 -10.361843 5 C s 422 -6.643321 19 O s
44 6.420892 2 N px 188 6.240614 7 N s
Vector 133 Occ=0.000000D+00 E= 4.926764D-01
MO Center= -2.9D-01, 4.1D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 16.514533 16 N s 286 -9.314224 13 C s
422 7.352024 19 O s 237 -6.948936 10 N s
101 -6.345902 4 O s 155 -6.000325 6 C s
43 5.910996 2 N s 159 -5.614980 6 C s
282 -5.038942 13 C s 44 4.921066 2 N px
Vector 134 Occ=0.000000D+00 E= 5.050285D-01
MO Center= -2.1D-02, 6.4D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.697187 13 C s 159 -24.675191 6 C s
237 -16.299547 10 N s 130 13.561295 5 C s
282 13.609030 13 C s 72 -6.783789 3 O s
160 -6.647706 6 C px 43 5.983135 2 N s
46 5.552196 2 N pz 238 5.408095 10 N px
center of mass
--------------
x = 0.02351145 y = -0.04853018 z = 0.02001864
moments of inertia (a.u.)
------------------
1903.381376019825 -622.906027883100 -449.609954739912
-622.906027883100 2330.231196149362 -180.251236514956
-449.609954739912 -180.251236514956 3373.876486732005
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.531726 -0.131802 -0.131802 -0.268122
1 0 1 0 1.655211 0.585209 0.585209 0.484793
1 0 0 1 -0.442678 -0.363232 -0.363232 0.283786
2 2 0 0 -62.357818 -518.598441 -518.598441 974.839064
2 1 1 0 -7.888001 -155.616106 -155.616106 303.344211
2 1 0 1 -4.336787 -113.049812 -113.049812 221.762837
2 0 2 0 -60.102464 -414.106843 -414.106843 768.111222
2 0 1 1 -3.983341 -45.561239 -45.561239 87.139137
2 0 0 2 -55.838194 -145.371956 -145.371956 234.905718
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.912067 -1.611280 0.364823 -0.000138 -0.000994 0.001484
2 N -2.494176 -3.529419 -0.478358 0.000038 -0.000136 -0.000979
3 O -4.558173 -3.745481 0.535482 -0.000127 0.001471 0.000011
4 O -1.617816 -4.913338 -2.114155 0.000134 -0.000660 0.000408
5 C 1.195916 -1.011684 -1.386467 -0.000319 -0.000086 -0.002346
6 C -2.115472 0.572409 1.603360 0.000115 0.000091 0.000305
7 N -2.065881 2.818256 0.028828 0.000045 -0.000497 0.000389
8 H -4.042440 0.048395 2.049492 -0.000356 -0.000368 -0.000254
9 H -1.105285 1.008244 3.343004 0.000035 -0.000102 -0.000196
10 N 2.278039 1.386939 -0.639953 0.000243 0.002005 -0.000136
11 H 2.619742 -2.472780 -1.303669 0.000166 0.000504 0.000696
12 H 0.492013 -0.816016 -3.309372 0.000143 0.000021 0.000076
13 C 0.528931 3.543793 -0.634414 0.001413 -0.001165 0.001064
14 H 1.241470 4.921893 0.703674 0.000386 0.000586 -0.000312
15 H 0.462451 4.367974 -2.513471 -0.000762 -0.000484 -0.000361
16 N 4.094085 1.299477 1.321016 -0.000532 -0.000733 -0.000174
17 O 5.073584 -0.738167 1.755930 0.000642 -0.000182 0.000322
18 O 4.611206 3.305491 2.338431 -0.000612 0.000413 -0.000012
19 O -3.397746 2.200141 -2.273595 -0.000759 -0.000132 0.000282
20 H -4.780764 3.382991 -2.291976 0.000247 0.000449 -0.000266
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.47 | 512.20 |
----------------------------------------
| WALL | 0.47 | 512.44 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -768.36722860 -2.0D-04 0.00110 0.00032 0.01622 0.06293 5542.0
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 1.38936 -0.00034
2 Stretch 1 5 1.48454 0.00106
3 Stretch 1 6 1.47323 -0.00029
4 Stretch 2 3 1.22223 -0.00002
5 Stretch 2 4 1.22503 0.00016
6 Stretch 5 10 1.44744 0.00056
7 Stretch 5 11 1.08047 -0.00022
8 Stretch 5 12 1.08853 -0.00012
9 Stretch 6 7 1.45167 -0.00038
10 Stretch 6 8 1.08279 0.00037
11 Stretch 6 9 1.08923 -0.00017
12 Stretch 7 13 1.46834 0.00056
13 Stretch 7 19 1.44506 0.00016
14 Stretch 10 13 1.46950 -0.00110
15 Stretch 10 16 1.41510 -0.00022
16 Stretch 13 14 1.08415 0.00032
17 Stretch 13 15 1.08637 0.00016
18 Stretch 16 17 1.21832 0.00050
19 Stretch 16 18 1.22132 0.00021
20 Stretch 19 20 0.96308 0.00011
21 Bend 1 2 3 117.76631 -0.00101
22 Bend 1 2 4 115.82101 0.00064
23 Bend 1 5 10 108.31995 -0.00030
24 Bend 1 5 11 110.22620 0.00011
25 Bend 1 5 12 110.28946 0.00013
26 Bend 1 6 7 112.27120 0.00006
27 Bend 1 6 8 107.64985 -0.00009
28 Bend 1 6 9 109.26490 -0.00010
29 Bend 2 1 5 114.10807 0.00036
30 Bend 2 1 6 117.09338 -0.00038
31 Bend 3 2 4 126.33764 0.00037
32 Bend 5 1 6 115.77749 -0.00011
33 Bend 5 10 13 115.62409 -0.00007
34 Bend 5 10 16 116.11180 0.00043
35 Bend 6 7 13 111.60239 0.00004
36 Bend 6 7 19 106.84643 -0.00000
37 Bend 7 6 8 110.59906 0.00006
38 Bend 7 6 9 107.63046 -0.00002
39 Bend 7 13 10 112.73101 0.00046
40 Bend 7 13 14 110.18220 0.00001
41 Bend 7 13 15 107.06592 -0.00038
42 Bend 7 19 20 103.41688 -0.00002
43 Bend 8 6 9 109.39850 0.00009
44 Bend 10 5 11 109.91183 0.00003
45 Bend 10 5 12 107.88410 -0.00008
46 Bend 10 13 14 107.73957 -0.00015
47 Bend 10 13 15 109.29237 -0.00001
48 Bend 10 16 17 117.15479 0.00066
49 Bend 10 16 18 116.55123 -0.00069
50 Bend 11 5 12 110.15757 0.00010
51 Bend 13 7 19 108.28520 0.00009
52 Bend 13 10 16 116.85223 -0.00041
53 Bend 14 13 15 109.81737 0.00008
54 Bend 17 16 18 126.20405 0.00004
55 Torsion 1 5 10 13 -58.71736 0.00019
56 Torsion 1 5 10 16 83.74896 -0.00006
57 Torsion 1 6 7 13 -58.85562 0.00003
58 Torsion 1 6 7 19 59.33995 0.00016
59 Torsion 2 1 5 10 165.34455 -0.00041
60 Torsion 2 1 5 11 -74.36868 -0.00050
61 Torsion 2 1 5 12 47.48553 -0.00021
62 Torsion 2 1 6 7 -107.81596 -0.00007
63 Torsion 2 1 6 8 14.14058 -0.00002
64 Torsion 2 1 6 9 132.85364 -0.00002
65 Torsion 3 2 1 5 -163.69913 0.00061
66 Torsion 3 2 1 6 -23.87337 0.00042
67 Torsion 4 2 1 5 19.24945 0.00051
68 Torsion 4 2 1 6 159.07521 0.00032
69 Torsion 5 1 6 7 31.34648 -0.00008
70 Torsion 5 1 6 8 153.30301 -0.00003
71 Torsion 5 1 6 9 -87.98393 -0.00002
72 Torsion 5 10 13 7 32.53229 0.00012
73 Torsion 5 10 13 14 154.31879 0.00032
74 Torsion 5 10 13 15 -86.39938 0.00032
75 Torsion 5 10 16 17 18.62458 0.00017
76 Torsion 5 10 16 18 -164.60714 0.00026
77 Torsion 6 1 5 10 24.97174 -0.00011
78 Torsion 6 1 5 11 145.25851 -0.00019
79 Torsion 6 1 5 12 -92.88728 0.00009
80 Torsion 6 7 13 10 26.77556 -0.00002
81 Torsion 6 7 13 14 -93.61913 -0.00014
82 Torsion 6 7 13 15 146.99561 -0.00002
83 Torsion 6 7 19 20 119.39225 0.00022
84 Torsion 7 13 10 16 -109.64918 0.00004
85 Torsion 8 6 7 13 -179.11722 0.00006
86 Torsion 8 6 7 19 -60.92165 0.00020
87 Torsion 9 6 7 13 61.42658 -0.00007
88 Torsion 9 6 7 19 179.62216 0.00006
89 Torsion 10 13 7 19 -90.55478 -0.00010
90 Torsion 11 5 10 13 -179.20001 0.00022
91 Torsion 11 5 10 16 -36.73370 -0.00002
92 Torsion 12 5 10 13 60.66699 0.00013
93 Torsion 12 5 10 16 -156.86670 -0.00011
94 Torsion 13 7 19 20 -120.26423 0.00032
95 Torsion 13 10 16 17 160.62188 0.00006
96 Torsion 13 10 16 18 -22.60984 0.00015
97 Torsion 14 13 7 19 149.05053 -0.00022
98 Torsion 14 13 10 16 12.13733 0.00024
99 Torsion 15 13 7 19 29.66527 -0.00010
100 Torsion 15 13 10 16 131.41915 0.00024
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 5544.3
Time prior to 1st pass: 5544.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3670022359 -1.69D+03 1.43D-04 2.15D-03 5737.2
d= 0,ls=0.0,diis 2 -768.3673082245 -3.06D-04 4.53D-05 5.92D-05 5930.0
d= 0,ls=0.0,diis 3 -768.3672925641 1.57D-05 2.78D-05 2.42D-04 6122.8
d= 0,ls=0.0,diis 4 -768.3673142600 -2.17D-05 1.71D-05 9.51D-06 6315.6
d= 0,ls=0.0,diis 5 -768.3673149735 -7.13D-07 1.06D-05 2.08D-06 6508.4
d= 0,ls=0.0,diis 6 -768.3673151618 -1.88D-07 1.22D-05 1.11D-07 6701.2
d= 0,ls=0.0,diis 7 -768.3673151803 -1.85D-08 1.43D-05 3.05D-08 6894.0
d= 0,ls=0.0,diis 8 -768.3673151756 4.66D-09 7.18D-06 3.22D-09 7086.8
Total DFT energy = -768.367315175637
One electron energy = -2878.724063128923
Coulomb energy = 1285.365592912391
Exchange-Corr. energy = -96.324496029225
Nuclear repulsion energy = 921.315651070120
Numeric. integr. density = 99.999961096414
Total iterative time = 1542.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028001D+01
MO Center= -1.1D+00, 3.0D-01, 8.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565317 6 C s 147 0.452743 6 C s
Vector 14 Occ=2.000000D+00 E=-1.280099D+00
MO Center= 2.3D+00, 6.7D-01, 8.2D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404064 16 N s 356 0.254163 17 O s
385 0.252022 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265575D+00
MO Center= -1.4D+00, -2.0D+00, -3.0D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.406908 2 N s 64 0.250168 3 O s
93 0.248535 4 O s
Vector 16 Occ=2.000000D+00 E=-1.119138D+00
MO Center= -1.4D+00, 1.2D+00, -7.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422545 19 O s 180 0.286684 7 N s
418 0.283210 19 O s
Vector 17 Occ=2.000000D+00 E=-1.100072D+00
MO Center= 2.4D+00, 6.9D-01, 9.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353687 18 O s 356 0.348083 17 O s
389 -0.252933 18 O s 360 0.249542 17 O s
329 -0.214153 16 N py 325 -0.151919 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083833D+00
MO Center= -1.5D+00, -2.1D+00, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.355310 3 O s 93 -0.345247 4 O s
68 0.257155 3 O s 97 -0.250462 4 O s
36 -0.157751 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035974D+00
MO Center= 2.4D-01, 2.1D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.312789 10 N s 6 0.238117 1 N s
414 -0.187954 19 O s 122 0.162929 5 C s
233 0.154649 10 N s
Vector 20 Occ=2.000000D+00 E=-9.807468D-01
MO Center= 3.0D-02, -3.1D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.353230 1 N s 229 -0.291174 10 N s
Vector 21 Occ=2.000000D+00 E=-9.074938D-01
MO Center= -8.1D-01, 1.0D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335703 7 N s 414 -0.258843 19 O s
418 -0.198601 19 O s 151 0.172673 6 C s
278 0.165313 13 C s 184 0.161796 7 N s
Vector 22 Occ=2.000000D+00 E=-7.910559D-01
MO Center= 7.7D-01, 3.0D-02, -9.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.322732 5 C s 327 -0.199881 16 N s
Vector 23 Occ=2.000000D+00 E=-7.855150D-01
MO Center= -3.5D-01, 3.9D-01, 2.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.306630 13 C s 151 -0.260823 6 C s
35 0.162891 2 N s
Vector 24 Occ=2.000000D+00 E=-7.147048D-01
MO Center= -1.9D-01, 4.9D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.260608 7 N s 151 -0.189412 6 C s
278 -0.170670 13 C s
Vector 25 Occ=2.000000D+00 E=-6.616374D-01
MO Center= 4.8D-03, -3.6D-02, 1.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205474 2 N s 229 0.187214 10 N s
6 -0.181792 1 N s 327 -0.170464 16 N s
64 -0.154351 3 O s
Vector 26 Occ=2.000000D+00 E=-6.144325D-01
MO Center= -1.1D-01, 5.9D-01, -2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.173587 5 C s
Vector 27 Occ=2.000000D+00 E=-6.046038D-01
MO Center= 1.1D+00, 3.2D-01, 3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.176695 16 N s 389 -0.176842 18 O s
385 -0.175086 18 O s 360 -0.172886 17 O s
328 0.162647 16 N px 356 -0.161719 17 O s
Vector 28 Occ=2.000000D+00 E=-6.016377D-01
MO Center= 4.7D-01, -1.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.171181 2 N s 330 0.171794 16 N pz
97 -0.169552 4 O s 360 -0.160754 17 O s
93 -0.157337 4 O s 389 -0.154837 18 O s
Vector 29 Occ=2.000000D+00 E=-5.849512D-01
MO Center= -1.0D-01, -8.4D-02, 2.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.136528 1 N pz 231 -0.124151 10 N py
Vector 30 Occ=2.000000D+00 E=-5.795097D-01
MO Center= -2.7D-01, -1.1D+00, -1.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.169426 4 O s 38 0.159394 2 N pz
68 0.159311 3 O s 93 0.159909 4 O s
330 0.154029 16 N pz
Vector 31 Occ=2.000000D+00 E=-5.687897D-01
MO Center= 3.6D-01, -1.9D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.151734 16 N px
Vector 32 Occ=2.000000D+00 E=-5.567135D-01
MO Center= 4.3D-02, 2.6D-01, -3.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.131899 2 N py 237 0.131611 10 N s
415 -0.126052 19 O px 389 0.123932 18 O s
Vector 33 Occ=2.000000D+00 E=-5.425012D-01
MO Center= 3.4D-01, -4.1D-01, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.178285 17 O s 97 0.172198 4 O s
329 0.169581 16 N py 389 -0.162595 18 O s
Vector 34 Occ=2.000000D+00 E=-5.273485D-01
MO Center= -4.7D-01, -6.5D-01, 1.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.177645 3 O s 38 0.162338 2 N pz
65 0.163089 3 O px 97 0.162515 4 O s
Vector 35 Occ=2.000000D+00 E=-5.070473D-01
MO Center= -8.2D-01, 7.7D-01, -5.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.178889 19 O s 181 0.153664 7 N px
414 0.152866 19 O s
Vector 36 Occ=2.000000D+00 E=-4.857650D-01
MO Center= -5.4D-01, -1.3D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177028 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.755105D-01
MO Center= -1.3D-01, 5.2D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.178096 19 O py 123 -0.158958 5 C px
418 -0.153999 19 O s
Vector 38 Occ=2.000000D+00 E=-4.622555D-01
MO Center= -7.0D-02, 1.2D+00, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.209515 13 C pz 313 -0.181756 15 H s
285 0.157273 13 C pz 277 0.150096 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.547843D-01
MO Center= 2.5D-01, 2.0D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.166574 5 C py 254 -0.156374 11 H s
Vector 40 Occ=2.000000D+00 E=-4.428944D-01
MO Center= -8.2D-01, 5.2D-01, 4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.219331 6 C px 205 -0.189028 8 H s
156 0.174514 6 C px 148 0.157299 6 C px
Vector 41 Occ=2.000000D+00 E=-3.767918D-01
MO Center= 6.0D-01, 1.7D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.175045 17 O pz 229 0.172595 10 N s
230 0.156299 10 N px 363 0.154261 17 O pz
234 0.153064 10 N px
Vector 42 Occ=2.000000D+00 E=-3.592177D-01
MO Center= 7.4D-01, -3.4D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.215281 10 N s 14 -0.169381 1 N s
386 0.157511 18 O px 357 0.154191 17 O px
Vector 43 Occ=2.000000D+00 E=-3.518437D-01
MO Center= -8.9D-01, 1.1D+00, -6.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.250145 19 O py 420 0.240811 19 O py
415 0.211082 19 O px 419 0.196169 19 O px
417 -0.184347 19 O pz 421 -0.177885 19 O pz
412 0.173547 19 O py
Vector 44 Occ=2.000000D+00 E=-3.487371D-01
MO Center= 2.0D+00, 6.8D-01, 8.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.236614 18 O pz 43 0.229203 2 N s
359 0.217926 17 O pz 392 -0.214437 18 O pz
357 -0.199909 17 O px 363 0.195792 17 O pz
237 -0.181317 10 N s 361 -0.181346 17 O px
286 -0.170250 13 C s 384 -0.162735 18 O pz
Vector 45 Occ=2.000000D+00 E=-3.344845D-01
MO Center= -1.0D+00, -1.7D+00, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.221933 3 O py 70 0.203264 3 O py
96 0.203582 4 O pz 100 0.179936 4 O pz
335 0.172623 16 N s 67 -0.170507 3 O pz
159 0.170519 6 C s 155 0.168890 6 C s
94 0.163681 4 O px 62 0.153639 3 O py
Vector 46 Occ=2.000000D+00 E=-3.325147D-01
MO Center= -4.4D-01, -7.9D-01, 4.1D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.199486 4 O py 99 0.175176 4 O py
386 -0.167558 18 O px 67 0.164067 3 O pz
390 -0.160315 18 O px 71 0.151870 3 O pz
Vector 47 Occ=2.000000D+00 E=-3.248275D-01
MO Center= 1.6D+00, 2.4D-01, 5.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.189734 17 O px 357 0.187007 17 O px
359 0.181964 17 O pz 363 0.176122 17 O pz
387 0.170827 18 O py 358 0.166786 17 O py
237 0.165414 10 N s
Vector 48 Occ=2.000000D+00 E=-3.164706D-01
MO Center= -1.1D+00, -1.6D+00, -3.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.256221 4 O px 66 0.248795 3 O py
70 0.237836 3 O py 98 -0.230269 4 O px
90 -0.178776 4 O px 62 0.171483 3 O py
237 0.169128 10 N s
Vector 49 Occ=2.000000D+00 E=-3.086389D-01
MO Center= -3.3D-01, -5.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.225690 1 N pz 13 0.192161 1 N pz
67 -0.163824 3 O pz 236 0.154987 10 N pz
335 0.153022 16 N s
Vector 50 Occ=2.000000D+00 E=-2.866949D-01
MO Center= -6.9D-01, 7.5D-01, -3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.251116 7 N py 182 0.242031 7 N py
185 -0.168941 7 N px 178 0.165667 7 N py
Vector 51 Occ=0.000000D+00 E=-8.861928D-02
MO Center= 2.2D+00, 6.6D-01, 7.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.479330 6 C s 334 0.315622 16 N pz
332 -0.305861 16 N px 286 -0.282963 13 C s
330 0.270165 16 N pz 328 -0.257360 16 N px
217 -0.221708 9 H s 237 0.205244 10 N s
363 -0.196542 17 O pz 361 0.194256 17 O px
Vector 52 Occ=0.000000D+00 E=-7.366818D-02
MO Center= -1.3D+00, -1.9D+00, -2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.583391 6 C s 130 0.567159 5 C s
43 0.479912 2 N s 237 -0.331005 10 N s
42 -0.310924 2 N pz 286 0.273058 13 C s
38 -0.266841 2 N pz 16 0.255328 1 N py
41 0.254556 2 N py 37 0.217090 2 N py
Vector 53 Occ=0.000000D+00 E=-2.979821D-02
MO Center= -2.0D+00, 2.0D+00, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.131236 13 C s 159 2.319298 6 C s
441 -0.905881 20 H s 43 -0.853824 2 N s
315 -0.757239 15 H s 188 -0.703695 7 N s
207 -0.668213 8 H s 335 -0.666857 16 N s
305 -0.575444 14 H s 266 -0.529646 12 H s
Vector 54 Occ=0.000000D+00 E=-4.254234D-03
MO Center= 5.3D-02, 1.4D+00, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.497081 13 C s 130 2.420325 5 C s
217 -1.497902 9 H s 315 -1.393753 15 H s
237 -1.314186 10 N s 256 -1.177983 11 H s
305 -1.048189 14 H s 441 0.964065 20 H s
14 -0.783874 1 N s 162 0.765000 6 C pz
Vector 55 Occ=0.000000D+00 E=-1.625140D-03
MO Center= -6.1D-02, 1.3D+00, -9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.874942 6 C s 130 -3.121355 5 C s
315 2.977027 15 H s 286 -2.523378 13 C s
217 -2.143980 9 H s 266 1.724367 12 H s
289 1.702907 13 C pz 305 -1.397515 14 H s
207 -0.922597 8 H s 131 0.814818 5 C px
Vector 56 Occ=0.000000D+00 E= 8.690783D-03
MO Center= 2.2D-01, 1.2D+00, -8.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.267077 5 C s 286 -6.768498 13 C s
266 -2.389824 12 H s 305 2.097303 14 H s
315 1.716297 15 H s 14 -1.486152 1 N s
256 -1.459458 11 H s 126 1.272703 5 C s
207 -1.066847 8 H s 239 1.054080 10 N py
Vector 57 Occ=0.000000D+00 E= 1.836831D-02
MO Center= -1.3D+00, 6.1D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -3.558106 8 H s 159 3.493437 6 C s
130 -1.792490 5 C s 256 1.782042 11 H s
286 -1.784513 13 C s 188 1.511889 7 N s
161 -1.353088 6 C py 160 -1.275490 6 C px
217 1.103799 9 H s 335 1.064365 16 N s
Vector 58 Occ=0.000000D+00 E= 2.702269D-02
MO Center= 3.7D-01, 1.1D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.952605 6 C s 188 -3.658748 7 N s
130 -3.552561 5 C s 256 3.351211 11 H s
217 -3.291138 9 H s 315 -2.408400 15 H s
160 2.203308 6 C px 305 2.179296 14 H s
286 -1.856343 13 C s 266 -1.820281 12 H s
Vector 59 Occ=0.000000D+00 E= 3.190654D-02
MO Center= -9.0D-01, 2.0D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.396372 13 C s 207 -4.764856 8 H s
160 -3.707667 6 C px 217 2.943396 9 H s
256 -2.713077 11 H s 266 2.436933 12 H s
237 -2.211159 10 N s 288 -2.129218 13 C py
131 1.971251 5 C px 130 -1.931239 5 C s
Vector 60 Occ=0.000000D+00 E= 3.799295D-02
MO Center= 3.7D-01, 1.0D+00, -6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.295931 5 C s 266 -5.386692 12 H s
305 -5.350573 14 H s 315 4.396558 15 H s
256 4.144667 11 H s 159 -3.873878 6 C s
289 3.739901 13 C pz 131 -3.209536 5 C px
132 3.104261 5 C py 237 -1.965305 10 N s
Vector 61 Occ=0.000000D+00 E= 4.032528D-02
MO Center= 8.9D-01, 9.5D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.281673 6 C s 286 -2.833969 13 C s
287 1.987327 13 C px 43 -1.852767 2 N s
217 -1.605051 9 H s 130 1.532070 5 C s
160 1.495844 6 C px 266 -1.462592 12 H s
207 1.242388 8 H s 240 1.198596 10 N pz
Vector 62 Occ=0.000000D+00 E= 5.654681D-02
MO Center= -3.6D-01, -2.5D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.381913 6 C s 188 -4.280166 7 N s
286 3.382011 13 C s 130 2.377165 5 C s
162 -2.012280 6 C pz 43 -1.956455 2 N s
256 -1.947015 11 H s 315 -1.539362 15 H s
160 1.510186 6 C px 133 1.417894 5 C pz
Vector 63 Occ=0.000000D+00 E= 6.878388D-02
MO Center= 4.5D-02, 6.3D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.339933 6 C s 188 -4.049213 7 N s
266 -3.821505 12 H s 130 3.417797 5 C s
162 -3.188235 6 C pz 315 -2.325172 15 H s
133 -2.293300 5 C pz 217 2.297745 9 H s
14 -2.140561 1 N s 335 -1.895072 16 N s
Vector 64 Occ=0.000000D+00 E= 7.427447D-02
MO Center= -8.4D-01, 1.4D+00, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.146204 5 C s 237 -5.340916 10 N s
14 -4.012119 1 N s 315 3.881968 15 H s
289 3.589264 13 C pz 217 -3.500760 9 H s
305 -3.408363 14 H s 159 3.223449 6 C s
422 -3.020585 19 O s 286 2.890792 13 C s
Vector 65 Occ=0.000000D+00 E= 8.436628D-02
MO Center= -2.8D-01, 3.4D-01, -2.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.427428 5 C s 237 -4.857632 10 N s
207 -4.525075 8 H s 131 -4.319108 5 C px
160 -3.866085 6 C px 188 -3.540723 7 N s
266 -3.098477 12 H s 286 3.111041 13 C s
14 -2.866875 1 N s 256 2.543803 11 H s
Vector 66 Occ=0.000000D+00 E= 8.826728D-02
MO Center= -4.7D-01, 5.9D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.802774 13 C s 130 8.821590 5 C s
315 -5.965823 15 H s 188 -5.224197 7 N s
237 -4.951577 10 N s 14 -4.896406 1 N s
43 3.631440 2 N s 305 3.256137 14 H s
289 -3.076922 13 C pz 161 -2.610077 6 C py
Vector 67 Occ=0.000000D+00 E= 9.039652D-02
MO Center= 1.1D-01, 5.3D-01, 9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.938288 6 C s 130 -10.943983 5 C s
160 7.285627 6 C px 217 -5.901888 9 H s
286 5.285415 13 C s 237 -4.678462 10 N s
207 4.572405 8 H s 43 -3.938356 2 N s
188 -3.175350 7 N s 132 -2.410235 5 C py
Vector 68 Occ=0.000000D+00 E= 9.575710D-02
MO Center= 1.9D-02, -2.1D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.477842 6 C s 335 7.953240 16 N s
130 -7.458476 5 C s 207 -4.767364 8 H s
256 -4.656126 11 H s 131 4.612449 5 C px
43 4.383564 2 N s 305 -4.117670 14 H s
237 -3.977652 10 N s 266 3.531714 12 H s
Vector 69 Occ=0.000000D+00 E= 9.938823D-02
MO Center= 4.9D-01, 6.3D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.985222 6 C s 188 -5.942882 7 N s
266 5.843360 12 H s 43 -4.639298 2 N s
237 4.271097 10 N s 288 3.980670 13 C py
305 -3.873229 14 H s 286 -3.588110 13 C s
133 3.194020 5 C pz 217 -2.914589 9 H s
Vector 70 Occ=0.000000D+00 E= 1.027922D-01
MO Center= -2.2D-01, -6.6D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.589933 1 N s 130 6.506269 5 C s
132 5.851977 5 C py 256 4.361794 11 H s
335 -4.357610 16 N s 286 -4.029223 13 C s
44 -3.749041 2 N px 72 -3.743216 3 O s
159 -3.722535 6 C s 45 -3.005330 2 N py
Vector 71 Occ=0.000000D+00 E= 1.056104D-01
MO Center= 4.0D-01, 1.3D+00, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.627326 13 C s 130 -15.933114 5 C s
14 8.630406 1 N s 159 -7.486421 6 C s
288 -5.217087 13 C py 315 -4.083921 15 H s
132 -4.037828 5 C py 188 -3.798033 7 N s
239 -3.753504 10 N py 393 -3.207886 18 O s
Vector 72 Occ=0.000000D+00 E= 1.124426D-01
MO Center= -3.0D-01, 1.4D+00, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.499412 6 C s 237 13.710224 10 N s
286 -13.445255 13 C s 130 -9.959391 5 C s
335 -6.162381 16 N s 43 -4.441922 2 N s
305 3.945151 14 H s 133 -3.641418 5 C pz
422 -3.639365 19 O s 217 -3.260796 9 H s
Vector 73 Occ=0.000000D+00 E= 1.144047D-01
MO Center= -4.6D-01, 9.2D-01, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.740994 5 C s 43 9.002931 2 N s
217 -7.826077 9 H s 14 -7.608847 1 N s
162 6.887085 6 C pz 188 4.954893 7 N s
286 4.078799 13 C s 131 -2.400408 5 C px
190 -2.338646 7 N py 393 -2.343337 18 O s
Vector 74 Occ=0.000000D+00 E= 1.162737D-01
MO Center= 1.1D+00, 1.0D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.426022 5 C s 159 -7.639772 6 C s
256 -7.177065 11 H s 133 5.679580 5 C pz
43 5.026505 2 N s 237 -3.946280 10 N s
131 3.784073 5 C px 266 3.700961 12 H s
286 -3.523191 13 C s 337 3.320689 16 N py
Vector 75 Occ=0.000000D+00 E= 1.213280D-01
MO Center= -5.9D-01, 2.3D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.123224 5 C s 217 5.162618 9 H s
207 -4.537151 8 H s 160 -3.971002 6 C px
315 -3.984505 15 H s 43 -3.770815 2 N s
188 3.547691 7 N s 288 2.971048 13 C py
14 2.681495 1 N s 16 -2.559415 1 N py
Vector 76 Occ=0.000000D+00 E= 1.231255D-01
MO Center= -9.4D-01, -4.4D-02, -5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.223653 5 C s 286 -9.225683 13 C s
207 8.267648 8 H s 160 7.324632 6 C px
266 -5.728438 12 H s 43 -4.372364 2 N s
237 4.065574 10 N s 289 -4.081967 13 C pz
161 3.382102 6 C py 217 -3.306995 9 H s
Vector 77 Occ=0.000000D+00 E= 1.293295D-01
MO Center= -4.7D-01, -9.6D-02, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.304470 6 C s 130 8.981849 5 C s
160 -6.574440 6 C px 286 5.699870 13 C s
237 -5.634054 10 N s 289 5.568245 13 C pz
207 -5.112360 8 H s 335 5.125899 16 N s
266 -5.022210 12 H s 315 4.399648 15 H s
Vector 78 Occ=0.000000D+00 E= 1.319195D-01
MO Center= -1.2D-01, 2.8D-01, -9.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.439292 5 C s 159 -8.537417 6 C s
188 8.130413 7 N s 315 8.114173 15 H s
266 -7.268543 12 H s 289 7.094367 13 C pz
305 -5.913642 14 H s 133 -4.363647 5 C pz
43 3.779198 2 N s 422 -3.640346 19 O s
Vector 79 Occ=0.000000D+00 E= 1.377675D-01
MO Center= 3.5D-01, -2.0D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.393326 11 H s 159 6.924455 6 C s
131 5.429633 5 C px 188 -5.269806 7 N s
132 -5.003215 5 C py 305 4.852666 14 H s
337 -4.198362 16 N py 364 -3.801338 17 O s
126 3.363236 5 C s 239 3.117810 10 N py
Vector 80 Occ=0.000000D+00 E= 1.425661D-01
MO Center= 2.4D-01, 3.1D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 12.591150 13 C s 188 -7.672052 7 N s
335 -5.049989 16 N s 159 -4.646946 6 C s
72 -4.140515 3 O s 256 -4.103144 11 H s
305 -4.097141 14 H s 237 3.658152 10 N s
132 -3.552362 5 C py 130 3.507343 5 C s
Vector 81 Occ=0.000000D+00 E= 1.522266D-01
MO Center= -3.4D-01, 3.7D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.279444 6 C s 188 -13.989024 7 N s
14 -8.404273 1 N s 422 7.197737 19 O s
286 -7.024537 13 C s 237 6.681913 10 N s
266 -5.437207 12 H s 256 4.929709 11 H s
337 4.787781 16 N py 335 -4.394544 16 N s
Vector 82 Occ=0.000000D+00 E= 1.622287D-01
MO Center= -7.1D-02, -1.4D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.595995 2 N s 14 12.579410 1 N s
44 -6.806894 2 N px 130 6.745104 5 C s
286 -5.428611 13 C s 16 -5.089595 1 N py
159 4.122307 6 C s 72 -3.724713 3 O s
217 -3.730819 9 H s 17 -3.670907 1 N pz
Vector 83 Occ=0.000000D+00 E= 1.672472D-01
MO Center= 3.6D-01, 1.5D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.022652 5 C s 43 12.922077 2 N s
14 -11.405985 1 N s 159 8.997463 6 C s
132 -7.016491 5 C py 393 6.386568 18 O s
337 -6.276727 16 N py 286 5.963850 13 C s
364 -5.962597 17 O s 237 5.664265 10 N s
Vector 84 Occ=0.000000D+00 E= 1.698901D-01
MO Center= -5.2D-02, 8.3D-02, 2.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.391413 5 C s 159 -14.500865 6 C s
237 -9.314806 10 N s 43 7.553521 2 N s
72 -6.555263 3 O s 335 6.418194 16 N s
46 5.501184 2 N pz 101 5.379354 4 O s
188 4.263081 7 N s 44 -4.041798 2 N px
Vector 85 Occ=0.000000D+00 E= 1.748130D-01
MO Center= -3.9D-01, 5.3D-01, 3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.201361 16 N s 43 -4.360474 2 N s
130 -4.255750 5 C s 101 4.074560 4 O s
14 3.297684 1 N s 72 -3.230590 3 O s
44 -3.160658 2 N px 237 -3.082516 10 N s
393 -2.741948 18 O s 337 2.664064 16 N py
Vector 86 Occ=0.000000D+00 E= 1.783961D-01
MO Center= -8.9D-01, -1.4D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.194009 13 C s 188 -9.953194 7 N s
130 -8.472893 5 C s 155 5.835158 6 C s
422 5.655072 19 O s 288 -5.553612 13 C py
190 4.690343 7 N py 282 3.361864 13 C s
237 3.045470 10 N s 132 -2.931474 5 C py
Vector 87 Occ=0.000000D+00 E= 1.864443D-01
MO Center= -1.0D-01, 2.6D-01, 8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.150468 10 N s 335 -9.150466 16 N s
286 -8.964237 13 C s 188 8.876269 7 N s
43 7.631910 2 N s 14 -6.117510 1 N s
130 5.068739 5 C s 282 -4.471804 13 C s
161 4.396057 6 C py 288 3.874277 13 C py
Vector 88 Occ=0.000000D+00 E= 1.966166D-01
MO Center= 7.3D-01, 2.1D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.604069 2 N s 14 -8.298811 1 N s
130 8.256331 5 C s 238 6.447547 10 N px
188 6.278665 7 N s 237 -6.245470 10 N s
126 4.908902 5 C s 217 -3.581024 9 H s
266 -3.450244 12 H s 131 -3.237125 5 C px
Vector 89 Occ=0.000000D+00 E= 2.013863D-01
MO Center= 8.7D-01, 3.8D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.692177 6 C s 130 9.656759 5 C s
43 -8.994248 2 N s 237 -8.140164 10 N s
335 8.094653 16 N s 188 -7.196162 7 N s
162 -3.990193 6 C pz 338 -3.925777 16 N pz
266 -3.740021 12 H s 286 -3.265722 13 C s
Vector 90 Occ=0.000000D+00 E= 2.056980D-01
MO Center= 2.0D-01, 2.7D-02, 9.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.747659 13 C s 130 -10.993119 5 C s
43 8.901424 2 N s 159 -6.484425 6 C s
337 -5.721533 16 N py 288 -4.703989 13 C py
393 4.261911 18 O s 364 -3.992105 17 O s
188 -3.829897 7 N s 133 -3.440624 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.100829D-01
MO Center= -2.4D-01, 1.7D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.518563 2 N s 130 -9.395123 5 C s
286 8.346575 13 C s 131 6.162843 5 C px
159 -5.837797 6 C s 15 4.505325 1 N px
256 -3.810180 11 H s 160 -3.558001 6 C px
266 3.543675 12 H s 188 3.164341 7 N s
Vector 92 Occ=0.000000D+00 E= 2.204205D-01
MO Center= -5.0D-01, -1.5D-01, -9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.300821 5 C s 286 -11.090381 13 C s
14 -6.475178 1 N s 133 5.482154 5 C pz
288 5.263367 13 C py 337 5.073680 16 N py
237 -4.318945 10 N s 335 4.299164 16 N s
132 3.816127 5 C py 305 -3.450193 14 H s
Vector 93 Occ=0.000000D+00 E= 2.229513D-01
MO Center= -4.1D-01, 8.0D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.577064 6 C s 335 -10.979261 16 N s
188 -7.491561 7 N s 160 5.488783 6 C px
286 5.405339 13 C s 43 -4.401050 2 N s
15 -3.960326 1 N px 162 -3.942101 6 C pz
240 3.490627 10 N pz 238 3.289843 10 N px
Vector 94 Occ=0.000000D+00 E= 2.306474D-01
MO Center= -2.1D-01, 1.2D-01, 7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.218163 6 C s 335 -9.071391 16 N s
43 -8.669180 2 N s 188 -7.151474 7 N s
17 -5.282335 1 N pz 237 5.209380 10 N s
160 5.035262 6 C px 131 4.640789 5 C px
161 -4.530568 6 C py 72 4.372006 3 O s
Vector 95 Occ=0.000000D+00 E= 2.374698D-01
MO Center= 1.0D-01, -1.2D-01, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.938901 6 C s 286 -12.085032 13 C s
160 8.603194 6 C px 130 -6.640226 5 C s
16 -5.455814 1 N py 289 -4.539025 13 C pz
43 -4.464978 2 N s 188 -4.312111 7 N s
207 3.950848 8 H s 132 3.885615 5 C py
Vector 96 Occ=0.000000D+00 E= 2.418791D-01
MO Center= -1.3D-01, 6.8D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.435021 6 C s 130 -17.046209 5 C s
162 -5.436411 6 C pz 132 -5.092226 5 C py
43 -5.025356 2 N s 14 4.692555 1 N s
189 4.301611 7 N px 286 -4.295748 13 C s
131 4.273641 5 C px 287 3.849861 13 C px
Vector 97 Occ=0.000000D+00 E= 2.481590D-01
MO Center= -4.4D-01, -2.9D-01, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.588939 5 C s 335 -10.759331 16 N s
14 -7.512075 1 N s 43 -4.614051 2 N s
160 4.551064 6 C px 207 4.439229 8 H s
217 -3.859600 9 H s 15 -3.195544 1 N px
240 3.032182 10 N pz 126 3.002437 5 C s
Vector 98 Occ=0.000000D+00 E= 2.527745D-01
MO Center= 5.7D-02, -4.9D-02, -1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.402735 5 C s 159 -28.032305 6 C s
132 8.977053 5 C py 286 -8.231604 13 C s
188 6.912414 7 N s 15 -6.312671 1 N px
160 -6.225844 6 C px 43 -5.888840 2 N s
217 5.323024 9 H s 266 -4.649960 12 H s
Vector 99 Occ=0.000000D+00 E= 2.572003D-01
MO Center= -2.2D-01, -4.0D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.775434 6 C s 335 -9.955326 16 N s
43 -7.774001 2 N s 237 6.319875 10 N s
160 6.148641 6 C px 16 -5.538987 1 N py
238 5.362339 10 N px 190 -5.220254 7 N py
422 -4.891364 19 O s 188 4.189647 7 N s
Vector 100 Occ=0.000000D+00 E= 2.619438D-01
MO Center= 4.5D-01, 9.7D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 40.044655 13 C s 159 -25.763173 6 C s
335 -12.646123 16 N s 14 10.306637 1 N s
288 -8.153088 13 C py 160 -7.596917 6 C px
289 4.500999 13 C pz 132 -4.411366 5 C py
155 -3.840259 6 C s 238 3.794055 10 N px
Vector 101 Occ=0.000000D+00 E= 2.647849D-01
MO Center= 4.2D-01, 1.8D-02, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.402536 5 C s 14 -7.863380 1 N s
188 7.711762 7 N s 337 -5.915603 16 N py
364 -4.458728 17 O s 393 3.932007 18 O s
159 3.717517 6 C s 16 -3.260696 1 N py
289 3.254884 13 C pz 287 3.133820 13 C px
Vector 102 Occ=0.000000D+00 E= 2.714554D-01
MO Center= 4.7D-01, 7.4D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.947389 13 C s 237 -16.604470 10 N s
335 13.049378 16 N s 14 6.164966 1 N s
289 6.146431 13 C pz 43 -5.579487 2 N s
16 -5.242715 1 N py 305 -4.954166 14 H s
238 -4.306579 10 N px 189 -4.085746 7 N px
Vector 103 Occ=0.000000D+00 E= 2.781075D-01
MO Center= 3.7D-01, 1.6D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 6.476339 13 C pz 335 -5.929294 16 N s
315 4.851561 15 H s 237 -4.485627 10 N s
238 3.842058 10 N px 159 3.416796 6 C s
239 3.270812 10 N py 161 -3.085854 6 C py
207 -3.079308 8 H s 314 3.076416 15 H s
Vector 104 Occ=0.000000D+00 E= 2.822535D-01
MO Center= 4.9D-01, 2.1D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.475731 10 N s 335 -14.770026 16 N s
130 -12.140527 5 C s 160 8.791599 6 C px
289 6.807564 13 C pz 133 -6.767876 5 C pz
286 -6.674624 13 C s 207 6.471849 8 H s
14 6.047844 1 N s 305 -5.584647 14 H s
Vector 105 Occ=0.000000D+00 E= 2.867672D-01
MO Center= -1.1D-01, 3.6D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.322354 13 C s 130 -17.471538 5 C s
188 -8.798721 7 N s 237 8.145946 10 N s
191 7.377966 7 N pz 239 -6.707672 10 N py
43 -6.000705 2 N s 16 -5.571864 1 N py
422 5.349586 19 O s 315 -4.840549 15 H s
Vector 106 Occ=0.000000D+00 E= 2.944885D-01
MO Center= -4.6D-01, -3.3D-02, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.134102 2 N s 130 -22.984297 5 C s
335 13.807563 16 N s 14 -12.993135 1 N s
132 -8.891536 5 C py 131 8.411725 5 C px
15 7.988172 1 N px 16 7.645390 1 N py
240 -7.419546 10 N pz 256 -6.118442 11 H s
Vector 107 Occ=0.000000D+00 E= 2.962527D-01
MO Center= -1.4D-01, 1.5D-01, 7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.742722 13 C s 43 15.711711 2 N s
14 -14.817561 1 N s 130 -12.899828 5 C s
239 -8.317427 10 N py 160 6.049638 6 C px
132 -5.369286 5 C py 422 -5.225751 19 O s
207 4.439075 8 H s 217 -4.411931 9 H s
Vector 108 Occ=0.000000D+00 E= 3.004171D-01
MO Center= -1.5D-01, 4.9D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 35.867508 16 N s 237 -29.868866 10 N s
159 -18.948334 6 C s 188 13.312344 7 N s
240 -8.632889 10 N pz 286 6.454741 13 C s
336 -6.486815 16 N px 338 -6.435558 16 N pz
364 -5.772647 17 O s 44 -4.720966 2 N px
Vector 109 Occ=0.000000D+00 E= 3.112022D-01
MO Center= -5.8D-02, -1.4D-01, -9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.179443 2 N s 14 -24.785652 1 N s
188 -12.904260 7 N s 130 12.802441 5 C s
237 -12.534660 10 N s 16 9.236894 1 N py
15 8.129104 1 N px 159 8.026955 6 C s
239 6.543395 10 N py 46 5.286337 2 N pz
Vector 110 Occ=0.000000D+00 E= 3.132340D-01
MO Center= 1.1D+00, 6.6D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 32.208981 16 N s 237 -16.514996 10 N s
130 -15.042237 5 C s 43 -14.554752 2 N s
14 10.429554 1 N s 159 10.409840 6 C s
240 -9.373419 10 N pz 336 -8.105688 16 N px
238 -5.840194 10 N px 364 -5.695332 17 O s
Vector 111 Occ=0.000000D+00 E= 3.174052D-01
MO Center= -1.2D-01, -3.5D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.049035 12 H s 133 9.015074 5 C pz
188 -8.784777 7 N s 131 8.402479 5 C px
256 -8.023580 11 H s 335 -7.692702 16 N s
160 7.511774 6 C px 217 -5.418413 9 H s
15 -5.374299 1 N px 43 5.159002 2 N s
Vector 112 Occ=0.000000D+00 E= 3.180477D-01
MO Center= -4.0D-02, -3.9D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.154738 2 N s 14 -13.740144 1 N s
159 -12.327366 6 C s 188 9.450637 7 N s
15 8.721053 1 N px 132 7.522014 5 C py
46 6.662033 2 N pz 72 -6.607657 3 O s
289 6.566761 13 C pz 16 6.353257 1 N py
Vector 113 Occ=0.000000D+00 E= 3.237158D-01
MO Center= 1.5D-01, -8.7D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.856645 2 N s 335 17.172217 16 N s
237 -12.589319 10 N s 14 -12.127608 1 N s
286 -8.139907 13 C s 188 6.843651 7 N s
45 6.592020 2 N py 44 6.391240 2 N px
159 -5.917886 6 C s 336 -5.759480 16 N px
Vector 114 Occ=0.000000D+00 E= 3.318496D-01
MO Center= 3.1D-01, -3.0D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 13.249844 16 N s 237 -11.514839 10 N s
43 -10.548665 2 N s 14 9.096267 1 N s
188 8.790323 7 N s 289 7.682579 13 C pz
240 -7.386748 10 N pz 131 -6.181951 5 C px
266 -6.180806 12 H s 315 6.102824 15 H s
Vector 115 Occ=0.000000D+00 E= 3.338919D-01
MO Center= 7.9D-02, -7.2D-02, -8.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.613903 16 N s 43 15.117134 2 N s
14 -13.407048 1 N s 237 -10.936740 10 N s
130 9.354538 5 C s 159 -8.406279 6 C s
160 -7.781960 6 C px 188 -7.032672 7 N s
238 -6.957361 10 N px 16 6.595049 1 N py
Vector 116 Occ=0.000000D+00 E= 3.403811D-01
MO Center= 6.3D-02, -3.7D-01, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.480823 7 N s 14 -11.267103 1 N s
422 -10.619034 19 O s 335 -10.086201 16 N s
286 9.616132 13 C s 43 9.459961 2 N s
130 -9.096327 5 C s 131 5.949989 5 C px
191 -5.620491 7 N pz 159 -5.207852 6 C s
Vector 117 Occ=0.000000D+00 E= 3.444469D-01
MO Center= -1.0D-01, -1.9D-01, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.652522 6 C s 188 -9.732277 7 N s
286 8.083454 13 C s 14 -7.870676 1 N s
338 -6.786765 16 N pz 43 6.198674 2 N s
238 -4.975027 10 N px 440 4.552452 20 H s
207 -4.182581 8 H s 162 -3.463730 6 C pz
Vector 118 Occ=0.000000D+00 E= 3.474688D-01
MO Center= -5.2D-01, -3.4D-01, -8.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.457908 2 N s 16 10.561094 1 N py
14 -10.462627 1 N s 159 9.676902 6 C s
337 7.598881 16 N py 188 -5.286747 7 N s
237 -5.274122 10 N s 364 5.274117 17 O s
101 -5.243578 4 O s 335 -5.166512 16 N s
Vector 119 Occ=0.000000D+00 E= 3.528162D-01
MO Center= -4.3D-01, -5.9D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.918774 2 N s 159 -16.639856 6 C s
101 -7.260447 4 O s 130 -7.270189 5 C s
335 6.547486 16 N s 16 6.254178 1 N py
162 6.273384 6 C pz 393 -6.239854 18 O s
17 5.391818 1 N pz 188 5.382445 7 N s
Vector 120 Occ=0.000000D+00 E= 3.602996D-01
MO Center= -7.1D-01, -3.1D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.062379 6 C s 188 -20.139705 7 N s
130 -16.032459 5 C s 237 11.728201 10 N s
43 -10.991396 2 N s 286 8.700995 13 C s
335 -8.681189 16 N s 72 8.536983 3 O s
289 -8.315519 13 C pz 126 -8.237789 5 C s
Vector 121 Occ=0.000000D+00 E= 3.644178D-01
MO Center= 5.3D-01, -1.4D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.070585 5 C s 159 -15.221224 6 C s
335 -8.167421 16 N s 188 7.018733 7 N s
133 6.634808 5 C pz 155 -6.383401 6 C s
237 -5.986161 10 N s 14 5.649008 1 N s
160 -5.443639 6 C px 43 -5.273050 2 N s
Vector 122 Occ=0.000000D+00 E= 3.715103D-01
MO Center= 9.1D-01, 3.8D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 27.621819 10 N s 335 -20.987251 16 N s
338 11.508935 16 N pz 188 -11.216262 7 N s
336 8.619258 16 N px 240 7.591116 10 N pz
159 7.519499 6 C s 130 7.336867 5 C s
238 7.147521 10 N px 393 -6.101346 18 O s
Vector 123 Occ=0.000000D+00 E= 3.785300D-01
MO Center= 1.8D-01, 5.6D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.653796 7 N s 14 -20.992316 1 N s
43 15.159456 2 N s 422 -14.860176 19 O s
237 14.340519 10 N s 282 -11.257756 13 C s
335 -9.827091 16 N s 191 -9.162837 7 N pz
190 -8.437136 7 N py 17 6.361122 1 N pz
Vector 124 Occ=0.000000D+00 E= 3.901515D-01
MO Center= -2.8D-03, -5.4D-01, 7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.364256 1 N s 43 -31.313633 2 N s
130 -12.956174 5 C s 286 12.353216 13 C s
16 -10.785635 1 N py 45 -10.239649 2 N py
159 9.832116 6 C s 188 -9.540767 7 N s
364 -9.407403 17 O s 17 -8.598908 1 N pz
Vector 125 Occ=0.000000D+00 E= 4.006186D-01
MO Center= 3.0D-01, -6.3D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.982858 5 C s 286 -15.306178 13 C s
43 -13.222235 2 N s 101 12.291252 4 O s
237 -10.948753 10 N s 393 -8.615498 18 O s
337 8.186336 16 N py 15 6.481721 1 N px
159 6.166036 6 C s 46 5.823988 2 N pz
Vector 126 Occ=0.000000D+00 E= 4.078295D-01
MO Center= -1.0D-01, -4.4D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.061053 6 C s 286 -13.240646 13 C s
335 -11.628432 16 N s 188 -8.703108 7 N s
14 -7.768279 1 N s 237 7.350723 10 N s
72 7.232163 3 O s 101 -7.208407 4 O s
155 6.687237 6 C s 239 5.993896 10 N py
Vector 127 Occ=0.000000D+00 E= 4.245034D-01
MO Center= 3.3D-01, -4.8D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.461854 2 N s 14 -27.255590 1 N s
237 -16.743895 10 N s 15 16.059474 1 N px
130 -12.271539 5 C s 16 11.020037 1 N py
45 10.903448 2 N py 238 7.491222 10 N px
286 5.814447 13 C s 46 5.379484 2 N pz
Vector 128 Occ=0.000000D+00 E= 4.279010D-01
MO Center= -2.9D-01, 2.9D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 32.904718 16 N s 237 -24.020341 10 N s
159 18.280140 6 C s 43 -16.795241 2 N s
14 16.585260 1 N s 286 -15.316245 13 C s
130 12.607988 5 C s 422 -10.945281 19 O s
17 -9.333273 1 N pz 336 -8.612463 16 N px
Vector 129 Occ=0.000000D+00 E= 4.364242D-01
MO Center= -7.4D-01, 2.6D-01, -8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.313499 7 N s 422 -24.796242 19 O s
335 -20.830948 16 N s 14 20.724045 1 N s
43 -17.514286 2 N s 364 11.897747 17 O s
45 -9.347321 2 N py 190 -9.006494 7 N py
191 -8.502398 7 N pz 238 8.348300 10 N px
Vector 130 Occ=0.000000D+00 E= 4.557707D-01
MO Center= -1.7D-01, 6.4D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 15.851413 16 N s 188 -13.127279 7 N s
422 11.010826 19 O s 393 -9.141166 18 O s
282 7.156907 13 C s 130 -5.654142 5 C s
184 -5.633967 7 N s 101 -5.394373 4 O s
286 5.359530 13 C s 237 -5.087687 10 N s
Vector 131 Occ=0.000000D+00 E= 4.718084D-01
MO Center= -4.7D-01, -7.9D-01, -6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.714038 3 O s 101 -16.663287 4 O s
188 -13.671822 7 N s 44 11.815721 2 N px
46 -11.541544 2 N pz 422 10.632874 19 O s
393 -9.516635 18 O s 364 9.221608 17 O s
130 8.779123 5 C s 337 8.444918 16 N py
Vector 132 Occ=0.000000D+00 E= 4.743924D-01
MO Center= 1.1D+00, -1.6D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 19.178820 18 O s 364 -18.683550 17 O s
337 -17.218717 16 N py 286 11.795280 13 C s
101 -11.323485 4 O s 72 10.596642 3 O s
130 -10.594774 5 C s 422 -6.460957 19 O s
44 6.385579 2 N px 188 6.133870 7 N s
Vector 133 Occ=0.000000D+00 E= 4.929081D-01
MO Center= -2.8D-01, 4.3D-01, -6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 16.600834 16 N s 286 -9.646257 13 C s
422 7.498964 19 O s 237 -6.840268 10 N s
101 -6.111081 4 O s 43 5.905379 2 N s
155 -5.791641 6 C s 159 -5.220306 6 C s
282 -5.097531 13 C s 44 4.747010 2 N px
Vector 134 Occ=0.000000D+00 E= 5.051330D-01
MO Center= -1.3D-02, 6.6D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.725982 13 C s 159 -24.470351 6 C s
237 -16.236597 10 N s 282 13.604407 13 C s
130 13.240342 5 C s 72 -6.677410 3 O s
160 -6.618469 6 C px 43 5.874885 2 N s
46 5.528354 2 N pz 238 5.428498 10 N px
center of mass
--------------
x = 0.02475607 y = -0.04964572 z = 0.02049757
moments of inertia (a.u.)
------------------
1904.089112890504 -623.065397159610 -449.260107553927
-623.065397159610 2329.643456200235 -177.870210874387
-449.260107553927 -177.870210874387 3371.683971995559
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.538439 -0.191558 -0.191558 -0.155323
1 0 1 0 1.666014 0.642053 0.642053 0.381909
1 0 0 1 -0.439274 -0.382990 -0.382990 0.326705
2 2 0 0 -62.300069 -518.126039 -518.126039 973.952009
2 1 1 0 -7.880473 -155.664612 -155.664612 303.448752
2 1 0 1 -4.307790 -112.960295 -112.960295 221.612801
2 0 2 0 -60.116049 -414.015809 -414.015809 767.915569
2 0 1 1 -3.964839 -44.961553 -44.961553 85.958267
2 0 0 2 -55.860770 -145.680777 -145.680777 235.500783
Line search:
step= 1.00 grad=-1.4D-04 hess= 5.4D-05 energy= -768.367315 mode=downhill
new step= 1.31 predicted energy= -768.367320
--------
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 N 7.0000 -0.48144216 -0.84889118 0.19202544
2 N 7.0000 -1.31947756 -1.86616899 -0.24825594
3 O 8.0000 -2.40582641 -1.99861229 0.29524768
4 O 8.0000 -0.85635926 -2.58861213 -1.12357837
5 C 6.0000 0.63125713 -0.53278126 -0.73240222
6 C 6.0000 -1.11943983 0.30490229 0.84705255
7 N 7.0000 -1.09468812 1.49300627 0.01205869
8 H 1.0000 -2.13791041 0.02668170 1.08450128
9 H 1.0000 -0.58587916 0.53838936 1.76826908
10 N 7.0000 1.20486559 0.73439273 -0.33677415
11 H 1.0000 1.38136029 -1.30933709 -0.69277837
12 H 1.0000 0.25700710 -0.42930388 -1.74951759
13 C 6.0000 0.27798720 1.87985474 -0.33621166
14 H 1.0000 0.64982900 2.60672712 0.37541905
15 H 1.0000 0.25162772 2.31859203 -1.32898802
16 N 7.0000 2.16798229 0.68553740 0.70033814
17 O 8.0000 2.67561855 -0.39825544 0.92635567
18 O 8.0000 2.45131151 1.74279493 1.23984898
19 O 8.0000 -1.79318063 1.16226964 -1.20835375
20 H 1.0000 -2.53191006 1.78002625 -1.21960669
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 921.3390072133
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1206741501 0.3504333519 0.3398439278
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 7099.0
Time prior to 1st pass: 7099.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3672905853 -1.69D+03 4.58D-05 2.04D-04 7291.8
d= 0,ls=0.0,diis 2 -768.3673195981 -2.90D-05 1.29D-05 5.69D-06 7484.5
d= 0,ls=0.0,diis 3 -768.3673180884 1.51D-06 9.52D-06 2.34D-05 7677.3
d= 0,ls=0.0,diis 4 -768.3673201867 -2.10D-06 3.12D-06 8.96D-07 7870.0
d= 0,ls=0.0,diis 5 -768.3673202462 -5.95D-08 2.12D-06 2.11D-07 8062.8
Total DFT energy = -768.367320246196
One electron energy = -2878.770599980794
Coulomb energy = 1285.389032039906
Exchange-Corr. energy = -96.324759518573
Nuclear repulsion energy = 921.339007213265
Numeric. integr. density = 99.999960684641
Total iterative time = 963.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028009D+01
MO Center= -1.1D+00, 3.0D-01, 8.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565317 6 C s 147 0.452743 6 C s
Vector 14 Occ=2.000000D+00 E=-1.280156D+00
MO Center= 2.3D+00, 6.7D-01, 8.2D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404057 16 N s 356 0.254132 17 O s
385 0.252161 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265512D+00
MO Center= -1.4D+00, -2.0D+00, -2.9D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.406889 2 N s 64 0.250354 3 O s
93 0.248363 4 O s
Vector 16 Occ=2.000000D+00 E=-1.119223D+00
MO Center= -1.4D+00, 1.2D+00, -7.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422560 19 O s 180 0.286708 7 N s
418 0.283228 19 O s
Vector 17 Occ=2.000000D+00 E=-1.100180D+00
MO Center= 2.4D+00, 6.9D-01, 9.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353847 18 O s 356 0.347869 17 O s
389 -0.252994 18 O s 360 0.249365 17 O s
329 -0.214214 16 N py 325 -0.151979 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083707D+00
MO Center= -1.5D+00, -2.1D+00, -3.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.355528 3 O s 93 -0.344965 4 O s
68 0.257294 3 O s 97 -0.250183 4 O s
36 -0.157808 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035948D+00
MO Center= 2.4D-01, 2.0D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.311828 10 N s 6 0.239139 1 N s
414 -0.187992 19 O s 122 0.163009 5 C s
233 0.154330 10 N s
Vector 20 Occ=2.000000D+00 E=-9.807120D-01
MO Center= 3.6D-02, -3.1D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.352517 1 N s 229 -0.292146 10 N s
Vector 21 Occ=2.000000D+00 E=-9.075238D-01
MO Center= -8.1D-01, 1.0D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335744 7 N s 414 -0.258853 19 O s
418 -0.198605 19 O s 151 0.172697 6 C s
278 0.165396 13 C s 184 0.161708 7 N s
Vector 22 Occ=2.000000D+00 E=-7.910719D-01
MO Center= 7.6D-01, 2.2D-02, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.323367 5 C s 327 -0.199374 16 N s
Vector 23 Occ=2.000000D+00 E=-7.854953D-01
MO Center= -3.6D-01, 3.9D-01, 6.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.307035 13 C s 151 -0.261888 6 C s
35 0.162353 2 N s
Vector 24 Occ=2.000000D+00 E=-7.146394D-01
MO Center= -1.9D-01, 4.9D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.260644 7 N s 151 -0.189248 6 C s
278 -0.171191 13 C s
Vector 25 Occ=2.000000D+00 E=-6.617461D-01
MO Center= 7.4D-03, -3.6D-02, 1.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205372 2 N s 229 0.187210 10 N s
6 -0.181740 1 N s 327 -0.170716 16 N s
64 -0.154261 3 O s
Vector 26 Occ=2.000000D+00 E=-6.145072D-01
MO Center= -1.2D-01, 5.9D-01, -2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.173441 5 C s
Vector 27 Occ=2.000000D+00 E=-6.046251D-01
MO Center= 1.1D+00, 3.2D-01, 3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.177229 16 N s 389 -0.177639 18 O s
385 -0.175841 18 O s 360 -0.173376 17 O s
328 0.162774 16 N px 356 -0.162022 17 O s
Vector 28 Occ=2.000000D+00 E=-6.015993D-01
MO Center= 4.8D-01, -1.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.172055 16 N pz 35 0.171084 2 N s
97 -0.169534 4 O s 360 -0.160487 17 O s
93 -0.157131 4 O s 389 -0.154881 18 O s
Vector 29 Occ=2.000000D+00 E=-5.848829D-01
MO Center= -9.9D-02, -8.0D-02, 3.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.136321 1 N pz 231 -0.124063 10 N py
Vector 30 Occ=2.000000D+00 E=-5.794478D-01
MO Center= -2.7D-01, -1.1D+00, -2.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.169574 4 O s 38 0.159755 2 N pz
93 0.160095 4 O s 68 0.158983 3 O s
330 0.153528 16 N pz
Vector 31 Occ=2.000000D+00 E=-5.688197D-01
MO Center= 3.6D-01, -1.9D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.152397 16 N px
Vector 32 Occ=2.000000D+00 E=-5.567566D-01
MO Center= 4.1D-02, 2.6D-01, -3.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.132338 2 N py 237 0.131891 10 N s
415 -0.125952 19 O px 389 0.124060 18 O s
Vector 33 Occ=2.000000D+00 E=-5.424870D-01
MO Center= 3.5D-01, -4.1D-01, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.178556 17 O s 97 0.171838 4 O s
329 0.169810 16 N py 389 -0.162848 18 O s
Vector 34 Occ=2.000000D+00 E=-5.273226D-01
MO Center= -4.8D-01, -6.6D-01, 1.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.178056 3 O s 38 0.162812 2 N pz
65 0.163362 3 O px 97 0.163098 4 O s
Vector 35 Occ=2.000000D+00 E=-5.071442D-01
MO Center= -8.2D-01, 7.7D-01, -5.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.178876 19 O s 181 0.153645 7 N px
414 0.152854 19 O s
Vector 36 Occ=2.000000D+00 E=-4.857857D-01
MO Center= -5.4D-01, -1.2D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177258 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.754717D-01
MO Center= -1.3D-01, 5.2D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.178061 19 O py 123 -0.158571 5 C px
418 -0.154275 19 O s
Vector 38 Occ=2.000000D+00 E=-4.622984D-01
MO Center= -7.1D-02, 1.2D+00, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.209876 13 C pz 313 -0.181812 15 H s
285 0.157600 13 C pz 277 0.150370 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.548248D-01
MO Center= 2.5D-01, 1.9D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.166699 5 C py 254 -0.156756 11 H s
Vector 40 Occ=2.000000D+00 E=-4.429569D-01
MO Center= -8.2D-01, 5.2D-01, 4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.219142 6 C px 205 -0.188832 8 H s
156 0.174293 6 C px 148 0.157181 6 C px
Vector 41 Occ=2.000000D+00 E=-3.767842D-01
MO Center= 5.9D-01, 1.6D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.174607 17 O pz 229 0.172615 10 N s
230 0.156341 10 N px 234 0.153168 10 N px
363 0.153885 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.591963D-01
MO Center= 7.4D-01, -3.4D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.215061 10 N s 14 -0.169664 1 N s
386 0.157971 18 O px 357 0.153903 17 O px
Vector 43 Occ=2.000000D+00 E=-3.518490D-01
MO Center= -8.8D-01, 1.1D+00, -6.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.250317 19 O py 420 0.240966 19 O py
415 0.210469 19 O px 419 0.195611 19 O px
417 -0.183936 19 O pz 421 -0.177518 19 O pz
412 0.173664 19 O py
Vector 44 Occ=2.000000D+00 E=-3.487409D-01
MO Center= 2.0D+00, 6.8D-01, 8.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.236395 18 O pz 43 0.228779 2 N s
359 0.217726 17 O pz 392 -0.214220 18 O pz
357 -0.199588 17 O px 363 0.195618 17 O pz
237 -0.181871 10 N s 361 -0.181055 17 O px
286 -0.169615 13 C s 384 -0.162582 18 O pz
Vector 45 Occ=2.000000D+00 E=-3.344456D-01
MO Center= -9.9D-01, -1.6D+00, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225435 3 O py 70 0.206493 3 O py
96 0.200266 4 O pz 100 0.176628 4 O pz
335 0.175484 16 N s 155 0.171797 6 C s
159 0.170005 6 C s 67 -0.164244 3 O pz
94 0.163041 4 O px 62 0.156107 3 O py
Vector 46 Occ=2.000000D+00 E=-3.325192D-01
MO Center= -4.8D-01, -8.5D-01, -1.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.202123 4 O py 99 0.177587 4 O py
67 0.170306 3 O pz 386 -0.163738 18 O px
71 0.157305 3 O pz 390 -0.156647 18 O px
Vector 47 Occ=2.000000D+00 E=-3.248063D-01
MO Center= 1.6D+00, 2.4D-01, 5.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.190119 17 O px 357 0.187496 17 O px
359 0.182168 17 O pz 363 0.176276 17 O pz
387 0.170587 18 O py 237 0.165902 10 N s
358 0.165956 17 O py
Vector 48 Occ=2.000000D+00 E=-3.164234D-01
MO Center= -1.1D+00, -1.6D+00, -3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.256081 4 O px 66 0.246404 3 O py
70 0.235690 3 O py 98 -0.230237 4 O px
90 -0.178678 4 O px 62 0.169798 3 O py
237 0.169361 10 N s
Vector 49 Occ=2.000000D+00 E=-3.085616D-01
MO Center= -3.4D-01, -6.0D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.225187 1 N pz 13 0.191487 1 N pz
67 -0.164182 3 O pz 236 0.154485 10 N pz
335 0.152722 16 N s
Vector 50 Occ=2.000000D+00 E=-2.867200D-01
MO Center= -6.9D-01, 7.4D-01, -4.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.251053 7 N py 182 0.241977 7 N py
185 -0.168994 7 N px 178 0.165622 7 N py
Vector 51 Occ=0.000000D+00 E=-8.851535D-02
MO Center= 2.2D+00, 6.6D-01, 7.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.479618 6 C s 334 0.315891 16 N pz
332 -0.305976 16 N px 286 -0.282120 13 C s
330 0.270347 16 N pz 328 -0.257444 16 N px
217 -0.221554 9 H s 237 0.204383 10 N s
363 -0.196699 17 O pz 361 0.194274 17 O px
Vector 52 Occ=0.000000D+00 E=-7.365389D-02
MO Center= -1.3D+00, -1.9D+00, -2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.580361 6 C s 130 0.566154 5 C s
43 0.481449 2 N s 237 -0.331564 10 N s
42 -0.309965 2 N pz 286 0.272805 13 C s
38 -0.266143 2 N pz 16 0.256176 1 N py
41 0.254746 2 N py 37 0.217205 2 N py
Vector 53 Occ=0.000000D+00 E=-2.982385D-02
MO Center= -2.0D+00, 2.0D+00, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.131714 13 C s 159 2.321335 6 C s
441 -0.905893 20 H s 43 -0.852620 2 N s
315 -0.755189 15 H s 188 -0.703417 7 N s
207 -0.669603 8 H s 335 -0.665288 16 N s
305 -0.576848 14 H s 266 -0.527432 12 H s
Vector 54 Occ=0.000000D+00 E=-4.257790D-03
MO Center= 4.4D-02, 1.4D+00, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.506550 13 C s 130 2.364954 5 C s
217 -1.514099 9 H s 315 -1.380670 15 H s
237 -1.308251 10 N s 256 -1.177523 11 H s
305 -1.061600 14 H s 441 0.964075 20 H s
14 -0.784389 1 N s 162 0.762129 6 C pz
Vector 55 Occ=0.000000D+00 E=-1.631251D-03
MO Center= -5.5D-02, 1.3D+00, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.868996 6 C s 130 -3.129046 5 C s
315 2.990086 15 H s 286 -2.557283 13 C s
217 -2.130360 9 H s 266 1.724251 12 H s
289 1.703746 13 C pz 305 -1.387849 14 H s
207 -0.927424 8 H s 131 0.815262 5 C px
Vector 56 Occ=0.000000D+00 E= 8.685990D-03
MO Center= 2.2D-01, 1.2D+00, -8.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.283748 5 C s 286 -6.737480 13 C s
266 -2.391122 12 H s 305 2.095284 14 H s
315 1.705705 15 H s 14 -1.488532 1 N s
256 -1.463948 11 H s 126 1.277890 5 C s
207 -1.069797 8 H s 239 1.053068 10 N py
Vector 57 Occ=0.000000D+00 E= 1.837997D-02
MO Center= -1.3D+00, 6.1D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -3.569857 8 H s 159 3.457536 6 C s
130 -1.780355 5 C s 256 1.779393 11 H s
286 -1.751236 13 C s 188 1.511947 7 N s
161 -1.356947 6 C py 160 -1.288525 6 C px
217 1.113134 9 H s 335 1.071806 16 N s
Vector 58 Occ=0.000000D+00 E= 2.702961D-02
MO Center= 3.7D-01, 1.1D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.937352 6 C s 188 -3.645968 7 N s
130 -3.541829 5 C s 256 3.350260 11 H s
217 -3.290407 9 H s 315 -2.403019 15 H s
160 2.201245 6 C px 305 2.180133 14 H s
286 -1.869571 13 C s 266 -1.815607 12 H s
Vector 59 Occ=0.000000D+00 E= 3.188711D-02
MO Center= -9.0D-01, 2.0D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.385229 13 C s 207 -4.748982 8 H s
160 -3.693239 6 C px 217 2.926037 9 H s
256 -2.717517 11 H s 266 2.437120 12 H s
237 -2.203331 10 N s 288 -2.133639 13 C py
131 1.976696 5 C px 130 -1.939609 5 C s
Vector 60 Occ=0.000000D+00 E= 3.800427D-02
MO Center= 3.7D-01, 1.0D+00, -6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.305225 5 C s 266 -5.390367 12 H s
305 -5.346252 14 H s 315 4.393966 15 H s
256 4.140682 11 H s 159 -3.875702 6 C s
289 3.738663 13 C pz 131 -3.207235 5 C px
132 3.106725 5 C py 237 -1.969905 10 N s
Vector 61 Occ=0.000000D+00 E= 4.029801D-02
MO Center= 8.9D-01, 9.6D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.304920 6 C s 286 -2.847211 13 C s
287 1.987066 13 C px 43 -1.862030 2 N s
217 -1.609514 9 H s 130 1.510069 5 C s
160 1.502519 6 C px 266 -1.460123 12 H s
207 1.245735 8 H s 240 1.197000 10 N pz
Vector 62 Occ=0.000000D+00 E= 5.655560D-02
MO Center= -3.7D-01, -2.5D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.397148 6 C s 188 -4.276859 7 N s
286 3.391426 13 C s 130 2.356040 5 C s
162 -2.020809 6 C pz 43 -1.952951 2 N s
256 -1.947725 11 H s 315 -1.527821 15 H s
160 1.510092 6 C px 133 1.409494 5 C pz
Vector 63 Occ=0.000000D+00 E= 6.876120D-02
MO Center= 4.8D-02, 6.3D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.330103 6 C s 188 -4.040103 7 N s
266 -3.827160 12 H s 130 3.412986 5 C s
162 -3.185024 6 C pz 315 -2.311790 15 H s
133 -2.296868 5 C pz 217 2.300846 9 H s
14 -2.145915 1 N s 335 -1.895467 16 N s
Vector 64 Occ=0.000000D+00 E= 7.423773D-02
MO Center= -8.5D-01, 1.4D+00, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.051844 5 C s 237 -5.312400 10 N s
14 -4.008546 1 N s 315 3.875190 15 H s
289 3.581526 13 C pz 217 -3.501757 9 H s
305 -3.407754 14 H s 159 3.266535 6 C s
422 -3.022677 19 O s 286 2.918048 13 C s
Vector 65 Occ=0.000000D+00 E= 8.433425D-02
MO Center= -2.8D-01, 3.4D-01, -2.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.420632 5 C s 237 -4.888010 10 N s
207 -4.536086 8 H s 131 -4.321373 5 C px
160 -3.871133 6 C px 188 -3.528782 7 N s
286 3.143867 13 C s 266 -3.104201 12 H s
14 -2.879481 1 N s 256 2.539201 11 H s
Vector 66 Occ=0.000000D+00 E= 8.827349D-02
MO Center= -4.7D-01, 5.9D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.850248 13 C s 130 8.887200 5 C s
315 -5.957879 15 H s 188 -5.229852 7 N s
237 -4.953801 10 N s 14 -4.908500 1 N s
43 3.667426 2 N s 305 3.258774 14 H s
289 -3.069915 13 C pz 161 -2.610859 6 C py
Vector 67 Occ=0.000000D+00 E= 9.036308D-02
MO Center= 1.0D-01, 5.3D-01, 9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.872771 6 C s 130 -10.948308 5 C s
160 7.299792 6 C px 217 -5.915971 9 H s
286 5.324622 13 C s 237 -4.643152 10 N s
207 4.607688 8 H s 43 -3.952413 2 N s
188 -3.159913 7 N s 132 -2.399743 5 C py
Vector 68 Occ=0.000000D+00 E= 9.575975D-02
MO Center= 3.3D-02, -2.2D-01, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.554161 6 C s 335 7.942826 16 N s
130 -7.559312 5 C s 207 -4.740941 8 H s
256 -4.657670 11 H s 131 4.628538 5 C px
43 4.363590 2 N s 305 -4.106191 14 H s
237 -4.008655 10 N s 266 3.519312 12 H s
Vector 69 Occ=0.000000D+00 E= 9.939995D-02
MO Center= 4.9D-01, 6.3D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.114343 6 C s 188 -5.981448 7 N s
266 5.879994 12 H s 43 -4.645728 2 N s
237 4.304672 10 N s 288 3.981017 13 C py
305 -3.858092 14 H s 286 -3.604303 13 C s
133 3.219854 5 C pz 217 -2.920735 9 H s
Vector 70 Occ=0.000000D+00 E= 1.027670D-01
MO Center= -2.2D-01, -6.5D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.508291 1 N s 130 6.617613 5 C s
132 5.884776 5 C py 256 4.358946 11 H s
335 -4.312997 16 N s 286 -4.251172 13 C s
44 -3.750988 2 N px 72 -3.755403 3 O s
159 -3.647668 6 C s 45 -2.996264 2 N py
Vector 71 Occ=0.000000D+00 E= 1.056445D-01
MO Center= 4.1D-01, 1.3D+00, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.592264 13 C s 130 -15.803692 5 C s
14 8.659757 1 N s 159 -7.537919 6 C s
288 -5.195769 13 C py 315 -4.078112 15 H s
132 -3.985225 5 C py 188 -3.818932 7 N s
239 -3.739931 10 N py 393 -3.207863 18 O s
Vector 72 Occ=0.000000D+00 E= 1.124375D-01
MO Center= -3.3D-01, 1.3D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.422657 6 C s 237 13.740800 10 N s
286 -13.403751 13 C s 130 -10.289392 5 C s
335 -6.151080 16 N s 43 -4.662504 2 N s
305 3.925579 14 H s 133 -3.722110 5 C pz
422 -3.631341 19 O s 162 -3.179084 6 C pz
Vector 73 Occ=0.000000D+00 E= 1.143829D-01
MO Center= -4.4D-01, 9.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.486295 5 C s 43 8.916865 2 N s
217 -7.911371 9 H s 14 -7.671401 1 N s
162 6.798293 6 C pz 188 4.950808 7 N s
286 3.642755 13 C s 131 -2.382979 5 C px
393 -2.369429 18 O s 190 -2.308759 7 N py
Vector 74 Occ=0.000000D+00 E= 1.162230D-01
MO Center= 1.1D+00, 1.2D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.254836 5 C s 159 -7.415082 6 C s
256 -7.136119 11 H s 133 5.636438 5 C pz
43 4.968544 2 N s 237 -3.859135 10 N s
131 3.791558 5 C px 266 3.691007 12 H s
286 -3.607734 13 C s 337 3.334785 16 N py
Vector 75 Occ=0.000000D+00 E= 1.213727D-01
MO Center= -6.1D-01, 2.3D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.990678 5 C s 217 5.143877 9 H s
207 -4.664458 8 H s 160 -4.057003 6 C px
315 -3.956137 15 H s 43 -3.702024 2 N s
188 3.578907 7 N s 288 2.928061 13 C py
14 2.622112 1 N s 16 -2.554163 1 N py
Vector 76 Occ=0.000000D+00 E= 1.230973D-01
MO Center= -9.2D-01, -4.3D-02, -5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.405291 5 C s 286 -9.200318 13 C s
207 8.224621 8 H s 160 7.288899 6 C px
266 -5.685772 12 H s 43 -4.346167 2 N s
289 -4.144351 13 C pz 237 4.013137 10 N s
161 3.408912 6 C py 217 -3.266489 9 H s
Vector 77 Occ=0.000000D+00 E= 1.294201D-01
MO Center= -4.8D-01, -1.1D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.400442 6 C s 130 9.008878 5 C s
160 -6.575541 6 C px 286 5.772504 13 C s
237 -5.678781 10 N s 289 5.518602 13 C pz
335 5.178819 16 N s 207 -5.087292 8 H s
266 -4.951858 12 H s 315 4.343275 15 H s
Vector 78 Occ=0.000000D+00 E= 1.319652D-01
MO Center= -1.2D-01, 3.2D-01, -9.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.489226 5 C s 159 -8.685250 6 C s
188 8.141543 7 N s 315 8.138352 15 H s
266 -7.318932 12 H s 289 7.161120 13 C pz
305 -6.017855 14 H s 133 -4.382486 5 C pz
43 3.798583 2 N s 422 -3.609659 19 O s
Vector 79 Occ=0.000000D+00 E= 1.377605D-01
MO Center= 3.6D-01, -2.2D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.423164 11 H s 159 6.779408 6 C s
131 5.411935 5 C px 188 -5.181924 7 N s
132 -5.039357 5 C py 305 4.748878 14 H s
337 -4.202710 16 N py 364 -3.806095 17 O s
126 3.374109 5 C s 239 3.132990 10 N py
Vector 80 Occ=0.000000D+00 E= 1.425537D-01
MO Center= 2.4D-01, 3.0D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 12.565469 13 C s 188 -7.593143 7 N s
335 -5.062449 16 N s 159 -4.686366 6 C s
72 -4.161232 3 O s 256 -4.106901 11 H s
305 -4.101451 14 H s 237 3.655620 10 N s
132 -3.555099 5 C py 130 3.486468 5 C s
Vector 81 Occ=0.000000D+00 E= 1.521872D-01
MO Center= -3.4D-01, 3.6D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.174098 6 C s 188 -14.000300 7 N s
14 -8.451933 1 N s 422 7.207932 19 O s
286 -6.946826 13 C s 237 6.668364 10 N s
266 -5.447090 12 H s 256 4.931535 11 H s
337 4.789054 16 N py 335 -4.437350 16 N s
Vector 82 Occ=0.000000D+00 E= 1.622105D-01
MO Center= -6.3D-02, -1.2D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.604772 2 N s 14 12.570224 1 N s
44 -6.764577 2 N px 130 6.569174 5 C s
286 -5.415445 13 C s 16 -5.096384 1 N py
159 4.279588 6 C s 217 -3.739791 9 H s
17 -3.667746 1 N pz 72 -3.685497 3 O s
Vector 83 Occ=0.000000D+00 E= 1.672480D-01
MO Center= 3.8D-01, 1.9D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.254369 5 C s 43 12.907604 2 N s
14 -11.438986 1 N s 159 9.174741 6 C s
132 -7.031555 5 C py 393 6.398942 18 O s
337 -6.306315 16 N py 286 6.005594 13 C s
364 -5.981294 17 O s 237 5.825041 10 N s
Vector 84 Occ=0.000000D+00 E= 1.698291D-01
MO Center= -7.2D-02, 6.6D-02, 1.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.295668 5 C s 159 -14.384439 6 C s
237 -9.248449 10 N s 43 7.613880 2 N s
72 -6.624449 3 O s 335 6.369213 16 N s
46 5.592933 2 N pz 101 5.445793 4 O s
188 4.281646 7 N s 44 -4.085044 2 N px
Vector 85 Occ=0.000000D+00 E= 1.747875D-01
MO Center= -3.9D-01, 5.3D-01, 3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.214906 16 N s 43 -4.339396 2 N s
130 -4.276069 5 C s 101 4.072673 4 O s
14 3.274666 1 N s 72 -3.213637 3 O s
44 -3.146143 2 N px 237 -3.079378 10 N s
393 -2.740888 18 O s 337 2.661767 16 N py
Vector 86 Occ=0.000000D+00 E= 1.784224D-01
MO Center= -8.9D-01, -1.4D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.255075 13 C s 188 -9.954089 7 N s
130 -8.460632 5 C s 155 5.842188 6 C s
422 5.664236 19 O s 288 -5.574678 13 C py
190 4.685347 7 N py 282 3.394654 13 C s
237 2.948906 10 N s 132 -2.932919 5 C py
Vector 87 Occ=0.000000D+00 E= 1.864730D-01
MO Center= -9.6D-02, 2.7D-01, 8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.194070 10 N s 335 -9.173619 16 N s
286 -8.951848 13 C s 188 8.814994 7 N s
43 7.558220 2 N s 14 -6.080251 1 N s
130 5.068065 5 C s 282 -4.487291 13 C s
161 4.385230 6 C py 288 3.849623 13 C py
Vector 88 Occ=0.000000D+00 E= 1.966755D-01
MO Center= 7.2D-01, 2.1D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.603668 2 N s 14 -8.298745 1 N s
130 8.289706 5 C s 238 6.455659 10 N px
188 6.362300 7 N s 237 -6.179923 10 N s
126 4.884448 5 C s 217 -3.582788 9 H s
266 -3.441443 12 H s 131 -3.264807 5 C px
Vector 89 Occ=0.000000D+00 E= 2.014794D-01
MO Center= 8.7D-01, 3.8D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.647936 6 C s 130 9.661820 5 C s
43 -8.959900 2 N s 237 -8.182854 10 N s
335 8.063061 16 N s 188 -7.168606 7 N s
162 -3.978596 6 C pz 338 -3.909775 16 N pz
266 -3.779958 12 H s 286 -3.193165 13 C s
Vector 90 Occ=0.000000D+00 E= 2.057946D-01
MO Center= 2.1D-01, 2.7D-02, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.773903 13 C s 130 -11.007798 5 C s
43 9.080010 2 N s 159 -6.545942 6 C s
337 -5.725784 16 N py 288 -4.700835 13 C py
393 4.261878 18 O s 364 -3.991052 17 O s
188 -3.748848 7 N s 133 -3.438516 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.100319D-01
MO Center= -2.2D-01, 1.8D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.409571 2 N s 130 -9.305978 5 C s
286 8.407845 13 C s 131 6.151122 5 C px
159 -5.689230 6 C s 15 4.483063 1 N px
256 -3.815793 11 H s 160 -3.506756 6 C px
266 3.491459 12 H s 188 3.137720 7 N s
Vector 92 Occ=0.000000D+00 E= 2.204551D-01
MO Center= -4.9D-01, -1.4D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.135316 5 C s 286 -11.024444 13 C s
14 -6.492128 1 N s 133 5.477218 5 C pz
288 5.253243 13 C py 337 5.121971 16 N py
335 4.381972 16 N s 237 -4.230781 10 N s
132 3.767374 5 C py 305 -3.437775 14 H s
Vector 93 Occ=0.000000D+00 E= 2.229792D-01
MO Center= -4.2D-01, 7.8D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.683019 6 C s 335 -10.984561 16 N s
188 -7.495274 7 N s 160 5.441178 6 C px
286 5.226056 13 C s 43 -4.442207 2 N s
15 -4.007669 1 N px 162 -4.001994 6 C pz
240 3.454584 10 N pz 238 3.265746 10 N px
Vector 94 Occ=0.000000D+00 E= 2.306164D-01
MO Center= -2.2D-01, 1.1D-01, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.195226 6 C s 335 -9.085858 16 N s
43 -8.742698 2 N s 188 -7.138328 7 N s
17 -5.279077 1 N pz 237 5.179961 10 N s
160 5.034496 6 C px 131 4.633054 5 C px
161 -4.542509 6 C py 72 4.380706 3 O s
Vector 95 Occ=0.000000D+00 E= 2.374540D-01
MO Center= 1.1D-01, -1.3D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.985338 6 C s 286 -12.126905 13 C s
160 8.596490 6 C px 130 -6.695946 5 C s
16 -5.472906 1 N py 289 -4.534189 13 C pz
43 -4.462998 2 N s 188 -4.265233 7 N s
207 3.930685 8 H s 132 3.899552 5 C py
Vector 96 Occ=0.000000D+00 E= 2.418938D-01
MO Center= -1.4D-01, 6.8D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.400156 6 C s 130 -17.038742 5 C s
162 -5.403964 6 C pz 43 -5.107472 2 N s
132 -5.116737 5 C py 14 4.720951 1 N s
189 4.292407 7 N px 286 -4.301655 13 C s
131 4.250383 5 C px 287 3.840290 13 C px
Vector 97 Occ=0.000000D+00 E= 2.481092D-01
MO Center= -4.4D-01, -2.8D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.654734 5 C s 335 -10.812121 16 N s
14 -7.636082 1 N s 160 4.644140 6 C px
43 -4.548274 2 N s 207 4.483497 8 H s
217 -3.934662 9 H s 15 -3.147003 1 N px
240 3.039011 10 N pz 126 3.000732 5 C s
Vector 98 Occ=0.000000D+00 E= 2.528544D-01
MO Center= 5.6D-02, -5.5D-02, -8.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.420580 5 C s 159 -28.048019 6 C s
132 8.977185 5 C py 286 -8.152321 13 C s
188 6.912394 7 N s 15 -6.327843 1 N px
160 -6.244550 6 C px 43 -5.946402 2 N s
217 5.338180 9 H s 266 -4.648495 12 H s
Vector 99 Occ=0.000000D+00 E= 2.571979D-01
MO Center= -2.2D-01, -3.9D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.174324 6 C s 335 -9.948055 16 N s
43 -7.736078 2 N s 237 6.387711 10 N s
160 6.261514 6 C px 16 -5.542286 1 N py
238 5.351287 10 N px 190 -5.184557 7 N py
422 -4.912792 19 O s 188 4.175795 7 N s
Vector 100 Occ=0.000000D+00 E= 2.620598D-01
MO Center= 4.6D-01, 9.6D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 39.957264 13 C s 159 -25.473078 6 C s
335 -12.620069 16 N s 14 10.038891 1 N s
288 -8.150186 13 C py 160 -7.512035 6 C px
289 4.524797 13 C pz 132 -4.491250 5 C py
238 3.811407 10 N px 155 -3.763717 6 C s
Vector 101 Occ=0.000000D+00 E= 2.648662D-01
MO Center= 4.1D-01, 2.1D-02, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.598872 5 C s 14 -7.991868 1 N s
188 7.758079 7 N s 337 -5.852708 16 N py
364 -4.430636 17 O s 159 4.074948 6 C s
393 3.898783 18 O s 16 -3.312345 1 N py
289 3.235671 13 C pz 287 3.140367 13 C px
Vector 102 Occ=0.000000D+00 E= 2.714557D-01
MO Center= 4.7D-01, 7.5D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.189408 13 C s 237 -16.669940 10 N s
335 13.054979 16 N s 14 6.157145 1 N s
289 6.157426 13 C pz 43 -5.481544 2 N s
16 -5.185507 1 N py 305 -4.963679 14 H s
238 -4.297092 10 N px 159 -4.059840 6 C s
Vector 103 Occ=0.000000D+00 E= 2.781325D-01
MO Center= 3.7D-01, 1.6D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 6.435727 13 C pz 335 -6.042617 16 N s
315 4.831521 15 H s 237 -4.394345 10 N s
238 3.887446 10 N px 159 3.481502 6 C s
239 3.226894 10 N py 161 -3.071316 6 C py
207 -3.081327 8 H s 314 3.071810 15 H s
Vector 104 Occ=0.000000D+00 E= 2.822269D-01
MO Center= 4.9D-01, 2.2D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.383796 10 N s 335 -14.775208 16 N s
130 -12.021927 5 C s 160 8.769604 6 C px
289 6.895142 13 C pz 133 -6.753012 5 C pz
286 -6.652828 13 C s 207 6.454608 8 H s
14 5.950457 1 N s 305 -5.630555 14 H s
Vector 105 Occ=0.000000D+00 E= 2.867364D-01
MO Center= -1.1D-01, 3.6D-01, -7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.284935 13 C s 130 -17.522683 5 C s
188 -8.655784 7 N s 237 8.121876 10 N s
191 7.356963 7 N pz 239 -6.715051 10 N py
43 -5.645539 2 N s 16 -5.502791 1 N py
422 5.323689 19 O s 315 -4.825145 15 H s
Vector 106 Occ=0.000000D+00 E= 2.944822D-01
MO Center= -4.6D-01, -4.6D-02, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.354608 2 N s 130 -23.033837 5 C s
335 13.535151 16 N s 14 -13.198815 1 N s
132 -8.939411 5 C py 131 8.410043 5 C px
15 8.031671 1 N px 16 7.685669 1 N py
240 -7.382085 10 N pz 256 -6.128483 11 H s
Vector 107 Occ=0.000000D+00 E= 2.961768D-01
MO Center= -1.6D-01, 1.5D-01, 7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.528173 13 C s 43 15.293616 2 N s
14 -14.723355 1 N s 130 -12.424475 5 C s
239 -8.268416 10 N py 160 5.999931 6 C px
132 -5.205523 5 C py 422 -5.200171 19 O s
217 -4.414747 9 H s 207 4.365035 8 H s
Vector 108 Occ=0.000000D+00 E= 3.003699D-01
MO Center= -1.3D-01, 5.6D-02, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 35.948580 16 N s 237 -29.915917 10 N s
159 -19.045558 6 C s 188 13.531500 7 N s
240 -8.703507 10 N pz 286 6.596811 13 C s
336 -6.501238 16 N px 338 -6.475327 16 N pz
364 -5.771380 17 O s 130 -4.889300 5 C s
Vector 109 Occ=0.000000D+00 E= 3.112260D-01
MO Center= -6.0D-02, -1.5D-01, -8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.375539 2 N s 14 -24.929847 1 N s
130 13.088990 5 C s 188 -12.954806 7 N s
237 -12.310889 10 N s 16 9.319696 1 N py
15 8.128965 1 N px 159 8.016116 6 C s
239 6.574117 10 N py 46 5.376855 2 N pz
Vector 110 Occ=0.000000D+00 E= 3.132250D-01
MO Center= 1.0D+00, 6.6D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 32.217567 16 N s 237 -16.540274 10 N s
130 -15.019036 5 C s 43 -14.377214 2 N s
159 10.486903 6 C s 14 10.279234 1 N s
240 -9.380677 10 N pz 336 -8.069916 16 N px
238 -5.823097 10 N px 364 -5.741389 17 O s
Vector 111 Occ=0.000000D+00 E= 3.173232D-01
MO Center= -1.1D-01, -3.7D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.136399 12 H s 133 8.985832 5 C pz
188 -8.953716 7 N s 131 8.575739 5 C px
256 -8.197847 11 H s 160 7.642773 6 C px
335 -7.398046 16 N s 15 -5.719916 1 N px
217 -5.393955 9 H s 207 5.196429 8 H s
Vector 112 Occ=0.000000D+00 E= 3.180504D-01
MO Center= -3.8D-02, -3.7D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.834729 2 N s 14 -13.528145 1 N s
159 -11.991628 6 C s 188 9.027495 7 N s
15 8.456789 1 N px 132 7.365577 5 C py
46 6.651314 2 N pz 72 -6.655418 3 O s
289 6.626351 13 C pz 16 6.357221 1 N py
Vector 113 Occ=0.000000D+00 E= 3.237757D-01
MO Center= 1.6D-01, -8.6D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.190568 2 N s 335 16.908929 16 N s
237 -12.564578 10 N s 14 -12.314326 1 N s
286 -8.224086 13 C s 188 6.844145 7 N s
45 6.625897 2 N py 44 6.402981 2 N px
159 -5.805710 6 C s 336 -5.756181 16 N px
Vector 114 Occ=0.000000D+00 E= 3.318527D-01
MO Center= 3.0D-01, -2.4D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 13.962247 16 N s 237 -12.001716 10 N s
43 -9.823847 2 N s 188 8.509538 7 N s
14 8.397978 1 N s 289 7.997924 13 C pz
240 -7.626391 10 N pz 315 6.259459 15 H s
131 -6.068446 5 C px 266 -6.009062 12 H s
Vector 115 Occ=0.000000D+00 E= 3.339226D-01
MO Center= 9.4D-02, -1.2D-01, -3.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.274088 16 N s 43 15.780664 2 N s
14 -13.888749 1 N s 237 -10.526452 10 N s
130 9.196373 5 C s 159 -8.183311 6 C s
160 -7.786955 6 C px 188 -7.601829 7 N s
238 -6.943206 10 N px 16 6.645805 1 N py
Vector 116 Occ=0.000000D+00 E= 3.404063D-01
MO Center= 4.6D-02, -3.9D-01, 5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.228907 7 N s 14 -11.728144 1 N s
422 -10.618058 19 O s 335 -10.014768 16 N s
43 9.808296 2 N s 286 9.714400 13 C s
130 -9.147773 5 C s 131 6.069805 5 C px
191 -5.572059 7 N pz 159 -5.052405 6 C s
Vector 117 Occ=0.000000D+00 E= 3.444707D-01
MO Center= -9.5D-02, -1.8D-01, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.571337 6 C s 188 -9.892641 7 N s
286 7.918600 13 C s 14 -7.533221 1 N s
338 -6.839210 16 N pz 43 5.774463 2 N s
238 -5.040796 10 N px 440 4.515082 20 H s
207 -4.143567 8 H s 162 -3.435325 6 C pz
Vector 118 Occ=0.000000D+00 E= 3.474858D-01
MO Center= -5.2D-01, -3.4D-01, -6.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.460970 2 N s 14 -10.616169 1 N s
16 10.531646 1 N py 159 9.854095 6 C s
337 7.578529 16 N py 188 -5.453689 7 N s
101 -5.275114 4 O s 364 5.277981 17 O s
237 -5.183872 10 N s 335 -5.182189 16 N s
Vector 119 Occ=0.000000D+00 E= 3.528493D-01
MO Center= -4.4D-01, -5.9D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.970651 2 N s 159 -16.644717 6 C s
101 -7.240960 4 O s 130 -7.074702 5 C s
16 6.294627 1 N py 162 6.229976 6 C pz
393 -6.222802 18 O s 335 6.145487 16 N s
17 5.393921 1 N pz 188 5.350353 7 N s
Vector 120 Occ=0.000000D+00 E= 3.602992D-01
MO Center= -7.0D-01, -3.0D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.935140 6 C s 188 -20.153989 7 N s
130 -15.724657 5 C s 237 12.011890 10 N s
43 -11.222854 2 N s 335 -9.034478 16 N s
286 8.725859 13 C s 72 8.436801 3 O s
289 -8.325443 13 C pz 126 -8.225488 5 C s
Vector 121 Occ=0.000000D+00 E= 3.644405D-01
MO Center= 5.2D-01, -1.4D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.383933 5 C s 159 -15.513929 6 C s
335 -8.080053 16 N s 188 7.243812 7 N s
133 6.585582 5 C pz 155 -6.397470 6 C s
237 -6.098193 10 N s 160 -5.534648 6 C px
14 5.433413 1 N s 364 5.225619 17 O s
Vector 122 Occ=0.000000D+00 E= 3.715842D-01
MO Center= 9.2D-01, 3.6D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 27.539108 10 N s 335 -20.982599 16 N s
338 11.524416 16 N pz 188 -10.867186 7 N s
336 8.618344 16 N px 130 7.691941 5 C s
240 7.590812 10 N pz 159 7.200757 6 C s
238 7.185405 10 N px 393 -6.130100 18 O s
Vector 123 Occ=0.000000D+00 E= 3.785709D-01
MO Center= 1.8D-01, 5.6D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.625322 7 N s 14 -20.803575 1 N s
43 14.992959 2 N s 422 -14.777049 19 O s
237 14.200337 10 N s 282 -11.252496 13 C s
335 -9.594414 16 N s 191 -9.142520 7 N pz
190 -8.426622 7 N py 17 6.334099 1 N pz
Vector 124 Occ=0.000000D+00 E= 3.903446D-01
MO Center= -1.1D-02, -5.5D-01, 6.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.571622 1 N s 43 -31.316141 2 N s
130 -13.062373 5 C s 286 12.481736 13 C s
16 -10.846272 1 N py 45 -10.261059 2 N py
159 9.758466 6 C s 188 -9.656365 7 N s
364 -9.474126 17 O s 17 -8.638003 1 N pz
Vector 125 Occ=0.000000D+00 E= 4.006683D-01
MO Center= 2.8D-01, -6.5D-01, 9.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.840981 5 C s 286 -14.837878 13 C s
43 -13.582490 2 N s 101 12.522042 4 O s
237 -11.094766 10 N s 393 -8.575226 18 O s
337 8.201685 16 N py 15 6.434752 1 N px
46 5.939309 2 N pz 159 5.732588 6 C s
Vector 126 Occ=0.000000D+00 E= 4.078660D-01
MO Center= -8.7D-02, -4.3D-01, 5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.190501 6 C s 286 -13.548957 13 C s
335 -11.639371 16 N s 188 -8.708614 7 N s
14 -7.934783 1 N s 72 7.257477 3 O s
237 7.028135 10 N s 101 -6.853470 4 O s
155 6.836208 6 C s 239 5.936282 10 N py
Vector 127 Occ=0.000000D+00 E= 4.246481D-01
MO Center= 3.3D-01, -4.9D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.848928 2 N s 14 -27.529784 1 N s
237 -16.524356 10 N s 15 16.120739 1 N px
130 -12.243644 5 C s 16 11.129436 1 N py
45 11.013086 2 N py 238 7.461501 10 N px
286 5.897268 13 C s 46 5.418381 2 N pz
Vector 128 Occ=0.000000D+00 E= 4.279016D-01
MO Center= -3.0D-01, 2.9D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 32.622880 16 N s 237 -24.079012 10 N s
159 18.222408 6 C s 43 -16.722142 2 N s
14 16.587962 1 N s 286 -15.314122 13 C s
130 12.633987 5 C s 422 -11.297114 19 O s
17 -9.266081 1 N pz 336 -8.606355 16 N px
Vector 129 Occ=0.000000D+00 E= 4.362903D-01
MO Center= -7.2D-01, 2.5D-01, -7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.325114 7 N s 422 -24.728626 19 O s
335 -21.197723 16 N s 14 20.436551 1 N s
43 -17.067480 2 N s 364 11.903576 17 O s
45 -9.258170 2 N py 190 -9.006319 7 N py
191 -8.474292 7 N pz 238 8.442909 10 N px
Vector 130 Occ=0.000000D+00 E= 4.557820D-01
MO Center= -1.6D-01, 6.5D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 15.567419 16 N s 188 -12.993288 7 N s
422 10.953811 19 O s 393 -9.255702 18 O s
282 7.197463 13 C s 184 -5.638714 7 N s
130 -5.557630 5 C s 286 5.357359 13 C s
101 -5.274037 4 O s 237 -5.004474 10 N s
Vector 131 Occ=0.000000D+00 E= 4.717335D-01
MO Center= -5.0D-01, -8.1D-01, -7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.818917 3 O s 101 -16.775034 4 O s
188 -13.637267 7 N s 44 11.841019 2 N px
46 -11.623881 2 N pz 422 10.559402 19 O s
393 -9.328064 18 O s 364 9.004918 17 O s
130 8.744979 5 C s 337 8.243078 16 N py
Vector 132 Occ=0.000000D+00 E= 4.743952D-01
MO Center= 1.1D+00, -1.5D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 19.167361 18 O s 364 -18.738214 17 O s
337 -17.240948 16 N py 286 11.735377 13 C s
101 -11.207297 4 O s 130 -10.688104 5 C s
72 10.424795 3 O s 422 -6.496248 19 O s
44 6.300259 2 N px 188 6.200550 7 N s
Vector 133 Occ=0.000000D+00 E= 4.930036D-01
MO Center= -2.8D-01, 4.3D-01, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 16.636170 16 N s 286 -9.653331 13 C s
422 7.547819 19 O s 237 -6.866744 10 N s
101 -6.114364 4 O s 43 5.929049 2 N s
155 -5.755955 6 C s 159 -5.140235 6 C s
282 -5.076745 13 C s 44 4.740000 2 N px
Vector 134 Occ=0.000000D+00 E= 5.052265D-01
MO Center= -1.1D-02, 6.6D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.703346 13 C s 159 -24.338169 6 C s
237 -16.181038 10 N s 282 13.596744 13 C s
130 13.099688 5 C s 72 -6.671239 3 O s
160 -6.613302 6 C px 43 5.846478 2 N s
46 5.529275 2 N pz 238 5.444743 10 N px
center of mass
--------------
x = 0.02513839 y = -0.04998695 z = 0.02064420
moments of inertia (a.u.)
------------------
1904.305215840654 -623.110999702133 -449.155933463907
-623.110999702133 2329.452803583175 -177.133727417686
-449.155933463907 -177.133727417686 3370.995721163801
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.540447 -0.209886 -0.209886 -0.120674
1 0 1 0 1.669311 0.659439 0.659439 0.350433
1 0 0 1 -0.438126 -0.388985 -0.388985 0.339844
2 2 0 0 -62.282136 -517.977859 -517.977859 973.673581
2 1 1 0 -7.877868 -155.678570 -155.678570 303.479271
2 1 0 1 -4.298846 -112.933617 -112.933617 221.568388
2 0 2 0 -60.120163 -413.987068 -413.987068 767.853973
2 0 1 1 -3.959065 -44.776061 -44.776061 85.593056
2 0 0 2 -55.867818 -145.776121 -145.776121 235.684424
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.909794 -1.604172 0.362875 0.003038 -0.000569 -0.001083
2 N -2.493451 -3.526548 -0.469136 -0.001845 0.001672 0.001278
3 O -4.546353 -3.776830 0.557937 -0.000715 -0.000624 -0.000896
4 O -1.618284 -4.891768 -2.123255 0.000422 -0.000269 0.000407
5 C 1.192903 -1.006811 -1.384040 -0.000393 0.000444 -0.000620
6 C -2.115435 0.576182 1.600697 -0.000656 -0.000457 -0.000137
7 N -2.068661 2.821373 0.022788 0.000056 -0.000834 0.000909
8 H -4.040065 0.050421 2.049410 0.000213 -0.000215 -0.000223
9 H -1.107151 1.017408 3.341544 0.000184 -0.000035 0.000152
10 N 2.276866 1.387801 -0.636411 0.000333 -0.000873 -0.000305
11 H 2.610392 -2.474288 -1.309161 -0.000098 0.000255 0.000558
12 H 0.485673 -0.811267 -3.306109 -0.000058 -0.000289 0.000126
13 C 0.525320 3.552410 -0.635348 0.000132 0.001032 0.000031
14 H 1.227999 4.926000 0.709439 -0.000391 0.000195 -0.000905
15 H 0.475507 4.381504 -2.511423 -0.000113 -0.000420 -0.000064
16 N 4.096892 1.295478 1.323447 0.000680 0.000973 0.001038
17 O 5.056186 -0.752594 1.750558 -0.000612 0.000086 -0.000731
18 O 4.632307 3.293405 2.342975 0.000014 -0.000529 0.000330
19 O -3.388620 2.196371 -2.283457 -0.000380 0.000129 0.000516
20 H -4.784616 3.363762 -2.304722 0.000189 0.000326 -0.000380
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.48 | 511.96 |
----------------------------------------
| WALL | 0.47 | 511.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -768.36732025 -9.2D-05 0.00104 0.00027 0.00944 0.03129 8644.2
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38961 0.00047
2 Stretch 1 5 1.48074 -0.00031
3 Stretch 1 6 1.47219 -0.00020
4 Stretch 2 3 1.22192 0.00031
5 Stretch 2 4 1.22580 0.00003
6 Stretch 5 10 1.44613 0.00002
7 Stretch 5 11 1.08040 -0.00023
8 Stretch 5 12 1.08871 -0.00013
9 Stretch 6 7 1.45238 -0.00020
10 Stretch 6 8 1.08216 -0.00019
11 Stretch 6 9 1.08988 0.00021
12 Stretch 7 13 1.46805 0.00025
13 Stretch 7 19 1.44454 -0.00013
14 Stretch 10 13 1.47349 0.00050
15 Stretch 10 16 1.41619 0.00051
16 Stretch 13 14 1.08306 -0.00060
17 Stretch 13 15 1.08572 -0.00011
18 Stretch 16 17 1.21794 -0.00046
19 Stretch 16 18 1.22030 -0.00031
20 Stretch 19 20 0.96305 0.00007
21 Bend 1 2 3 118.33217 0.00104
22 Bend 1 2 4 115.45822 -0.00065
23 Bend 1 5 10 108.32049 0.00000
24 Bend 1 5 11 110.20488 -0.00008
25 Bend 1 5 12 110.19534 -0.00006
26 Bend 1 6 7 112.20575 0.00005
27 Bend 1 6 8 107.69772 -0.00012
28 Bend 1 6 9 109.37920 -0.00006
29 Bend 2 1 5 114.30898 0.00033
30 Bend 2 1 6 116.95924 -0.00069
31 Bend 3 2 4 126.13067 -0.00039
32 Bend 5 1 6 115.85624 0.00030
33 Bend 5 10 13 115.58043 -0.00016
34 Bend 5 10 16 116.09585 -0.00019
35 Bend 6 7 13 111.58523 0.00009
36 Bend 6 7 19 106.86858 -0.00003
37 Bend 7 6 8 110.64044 0.00002
38 Bend 7 6 9 107.59875 0.00006
39 Bend 7 13 10 112.54501 -0.00032
40 Bend 7 13 14 109.99835 0.00001
41 Bend 7 13 15 107.50009 0.00010
42 Bend 7 19 20 103.52772 0.00014
43 Bend 8 6 9 109.29060 0.00005
44 Bend 10 5 11 110.14522 -0.00002
45 Bend 10 5 12 107.97811 0.00008
46 Bend 10 13 14 107.81874 0.00022
47 Bend 10 13 15 109.21169 0.00007
48 Bend 10 16 17 116.74712 -0.00086
49 Bend 10 16 18 116.85810 0.00072
50 Bend 11 5 12 109.95257 0.00008
51 Bend 13 7 19 108.18179 -0.00003
52 Bend 13 10 16 117.02186 0.00031
53 Bend 14 13 15 109.75143 -0.00009
54 Bend 17 16 18 126.30934 0.00015
55 Torsion 1 5 10 13 -58.86848 -0.00001
56 Torsion 1 5 10 16 83.81979 0.00004
57 Torsion 1 6 7 13 -59.00927 0.00001
58 Torsion 1 6 7 19 59.06515 -0.00000
59 Torsion 2 1 5 10 165.60019 -0.00026
60 Torsion 2 1 5 11 -73.84005 -0.00033
61 Torsion 2 1 5 12 47.68086 -0.00032
62 Torsion 2 1 6 7 -108.04605 0.00004
63 Torsion 2 1 6 8 13.95356 0.00001
64 Torsion 2 1 6 9 132.62847 -0.00002
65 Torsion 3 2 1 5 -164.64452 0.00026
66 Torsion 3 2 1 6 -24.59160 0.00030
67 Torsion 4 2 1 5 18.38690 0.00030
68 Torsion 4 2 1 6 158.43982 0.00035
69 Torsion 5 1 6 7 31.39367 0.00010
70 Torsion 5 1 6 8 153.39327 0.00007
71 Torsion 5 1 6 9 -87.93182 0.00003
72 Torsion 5 10 13 7 32.52001 0.00007
73 Torsion 5 10 13 14 154.01232 0.00003
74 Torsion 5 10 13 15 -86.78449 0.00009
75 Torsion 5 10 16 17 18.25335 0.00010
76 Torsion 5 10 16 18 -164.89317 0.00022
77 Torsion 6 1 5 10 25.09222 0.00011
78 Torsion 6 1 5 11 145.65198 0.00003
79 Torsion 6 1 5 12 -92.82711 0.00005
80 Torsion 6 7 13 10 26.87776 -0.00015
81 Torsion 6 7 13 14 -93.36536 -0.00023
82 Torsion 6 7 13 15 147.17392 -0.00018
83 Torsion 6 7 19 20 118.95953 0.00021
84 Torsion 7 13 10 16 -109.81321 0.00021
85 Torsion 8 6 7 13 -179.31637 0.00011
86 Torsion 8 6 7 19 -61.24194 0.00010
87 Torsion 9 6 7 13 61.35394 -0.00000
88 Torsion 9 6 7 19 179.42836 -0.00001
89 Torsion 10 13 7 19 -90.40608 -0.00014
90 Torsion 11 5 10 13 -179.46534 0.00010
91 Torsion 11 5 10 16 -36.77707 0.00015
92 Torsion 12 5 10 13 60.45681 -0.00004
93 Torsion 12 5 10 16 -156.85492 0.00001
94 Torsion 13 7 19 20 -120.76110 0.00028
95 Torsion 13 10 16 17 160.39322 -0.00003
96 Torsion 13 10 16 18 -22.75330 0.00009
97 Torsion 14 13 7 19 149.35080 -0.00022
98 Torsion 14 13 10 16 11.67910 0.00018
99 Torsion 15 13 7 19 29.89008 -0.00017
100 Torsion 15 13 10 16 130.88229 0.00024
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 8646.2
Time prior to 1st pass: 8646.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3670717976 -1.69D+03 1.41D-04 2.17D-03 8839.1
d= 0,ls=0.0,diis 2 -768.3673968974 -3.25D-04 4.41D-05 4.77D-05 9031.9
d= 0,ls=0.0,diis 3 -768.3673897256 7.17D-06 2.27D-05 1.45D-04 9224.7
d= 0,ls=0.0,diis 4 -768.3674021747 -1.24D-05 2.10D-05 1.15D-05 9417.5
d= 0,ls=0.0,diis 5 -768.3674031844 -1.01D-06 1.39D-05 5.87D-07 9610.3
d= 0,ls=0.0,diis 6 -768.3674032395 -5.52D-08 8.03D-06 1.22D-07 9803.1
Total DFT energy = -768.367403239509
One electron energy = -2878.731324065984
Coulomb energy = 1285.368102781308
Exchange-Corr. energy = -96.325179839823
Nuclear repulsion energy = 921.320997884990
Numeric. integr. density = 99.999964473644
Total iterative time = 1156.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028060D+01
MO Center= -1.1D+00, 3.1D-01, 8.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565317 6 C s 147 0.452745 6 C s
Vector 14 Occ=2.000000D+00 E=-1.279953D+00
MO Center= 2.3D+00, 6.7D-01, 8.2D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404016 16 N s 356 0.253601 17 O s
385 0.252661 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265657D+00
MO Center= -1.4D+00, -2.0D+00, -2.9D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.406923 2 N s 64 0.250888 3 O s
93 0.247611 4 O s
Vector 16 Occ=2.000000D+00 E=-1.119473D+00
MO Center= -1.4D+00, 1.2D+00, -7.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422535 19 O s 180 0.286781 7 N s
418 0.283225 19 O s
Vector 17 Occ=2.000000D+00 E=-1.099946D+00
MO Center= 2.4D+00, 6.8D-01, 9.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353113 18 O s 356 0.348689 17 O s
389 -0.252388 18 O s 360 0.249747 17 O s
329 -0.214456 16 N py 325 -0.152150 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083892D+00
MO Center= -1.5D+00, -2.1D+00, -3.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354896 3 O s 93 -0.345572 4 O s
68 0.256549 3 O s 97 -0.250387 4 O s
36 -0.156713 2 N px
Vector 19 Occ=2.000000D+00 E=-1.036058D+00
MO Center= 2.3D-01, 1.9D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.310529 10 N s 6 0.240629 1 N s
414 -0.187938 19 O s 122 0.163310 5 C s
233 0.153877 10 N s
Vector 20 Occ=2.000000D+00 E=-9.807024D-01
MO Center= 4.3D-02, -3.0D-01, 2.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.351709 1 N s 229 -0.293255 10 N s
Vector 21 Occ=2.000000D+00 E=-9.078162D-01
MO Center= -8.1D-01, 1.0D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335690 7 N s 414 -0.258909 19 O s
418 -0.198589 19 O s 151 0.172894 6 C s
278 0.165516 13 C s 184 0.161484 7 N s
Vector 22 Occ=2.000000D+00 E=-7.910233D-01
MO Center= 7.6D-01, 1.8D-02, -9.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.323234 5 C s 327 -0.198973 16 N s
Vector 23 Occ=2.000000D+00 E=-7.856680D-01
MO Center= -3.6D-01, 3.9D-01, 1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.306441 13 C s 151 -0.263471 6 C s
35 0.162285 2 N s
Vector 24 Occ=2.000000D+00 E=-7.147745D-01
MO Center= -1.8D-01, 5.0D-01, -5.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.260924 7 N s 151 -0.187790 6 C s
278 -0.173116 13 C s
Vector 25 Occ=2.000000D+00 E=-6.617687D-01
MO Center= 6.3D-03, -3.9D-02, 2.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205464 2 N s 229 0.187114 10 N s
6 -0.181505 1 N s 327 -0.170695 16 N s
64 -0.154310 3 O s
Vector 26 Occ=2.000000D+00 E=-6.147483D-01
MO Center= -1.6D-01, 5.9D-01, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.172539 5 C s
Vector 27 Occ=2.000000D+00 E=-6.045817D-01
MO Center= 1.1D+00, 3.0D-01, 3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.175510 16 N s 389 -0.175646 18 O s
385 -0.173979 18 O s 360 -0.171696 17 O s
328 0.162838 16 N px 356 -0.160189 17 O s
Vector 28 Occ=2.000000D+00 E=-6.015533D-01
MO Center= 5.3D-01, -1.1D-01, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.172407 16 N pz 35 0.169434 2 N s
97 -0.168478 4 O s 360 -0.164607 17 O s
389 -0.159771 18 O s 93 -0.155785 4 O s
356 -0.153265 17 O s
Vector 29 Occ=2.000000D+00 E=-5.848007D-01
MO Center= -9.6D-02, -7.9D-02, 3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.136128 1 N pz 231 -0.123731 10 N py
Vector 30 Occ=2.000000D+00 E=-5.793944D-01
MO Center= -2.9D-01, -1.1D+00, -3.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.170043 4 O s 38 0.160999 2 N pz
93 0.161035 4 O s 68 0.157732 3 O s
330 0.152460 16 N pz
Vector 31 Occ=2.000000D+00 E=-5.689075D-01
MO Center= 3.9D-01, -1.8D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.153366 16 N px
Vector 32 Occ=2.000000D+00 E=-5.568202D-01
MO Center= 1.6D-02, 2.6D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.132938 2 N py 237 0.132893 10 N s
415 -0.127187 19 O px 389 0.120820 18 O s
Vector 33 Occ=2.000000D+00 E=-5.425107D-01
MO Center= 3.7D-01, -4.1D-01, 1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.180061 17 O s 329 0.171215 16 N py
97 0.170295 4 O s 389 -0.164489 18 O s
Vector 34 Occ=2.000000D+00 E=-5.273838D-01
MO Center= -4.7D-01, -6.5D-01, 2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.178597 3 O s 38 0.162738 2 N pz
65 0.162856 3 O px 97 0.162499 4 O s
Vector 35 Occ=2.000000D+00 E=-5.075082D-01
MO Center= -8.3D-01, 7.8D-01, -5.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.179780 19 O s 181 0.153664 7 N px
414 0.153692 19 O s
Vector 36 Occ=2.000000D+00 E=-4.859156D-01
MO Center= -5.4D-01, -1.3D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177403 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.752116D-01
MO Center= -1.3D-01, 5.2D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.177311 19 O py 123 -0.158146 5 C px
418 -0.153953 19 O s
Vector 38 Occ=2.000000D+00 E=-4.623054D-01
MO Center= -6.8D-02, 1.2D+00, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.208533 13 C pz 313 -0.181097 15 H s
285 0.156841 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.548955D-01
MO Center= 2.4D-01, 2.0D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.166482 5 C py 254 -0.156420 11 H s
Vector 40 Occ=2.000000D+00 E=-4.430570D-01
MO Center= -8.1D-01, 5.3D-01, 4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.218942 6 C px 205 -0.188407 8 H s
156 0.173847 6 C px 148 0.157054 6 C px
Vector 41 Occ=2.000000D+00 E=-3.766988D-01
MO Center= 5.8D-01, 1.5D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.174262 17 O pz 229 0.172492 10 N s
230 0.155859 10 N px 234 0.153052 10 N px
363 0.153533 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.591650D-01
MO Center= 7.7D-01, -3.3D-01, 3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.215847 10 N s 14 -0.169173 1 N s
386 0.158868 18 O px 357 0.154935 17 O px
Vector 43 Occ=2.000000D+00 E=-3.519404D-01
MO Center= -9.4D-01, 1.1D+00, -6.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.253623 19 O py 420 0.244086 19 O py
415 0.210770 19 O px 419 0.196021 19 O px
417 -0.185354 19 O pz 421 -0.178805 19 O pz
412 0.175950 19 O py
Vector 44 Occ=2.000000D+00 E=-3.485824D-01
MO Center= 2.1D+00, 6.7D-01, 8.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.237726 18 O pz 43 0.226887 2 N s
359 0.219308 17 O pz 392 -0.215383 18 O pz
357 -0.200604 17 O px 363 0.196990 17 O pz
237 -0.182772 10 N s 361 -0.182045 17 O px
286 -0.170375 13 C s 384 -0.163491 18 O pz
Vector 45 Occ=2.000000D+00 E=-3.344444D-01
MO Center= -1.1D+00, -1.7D+00, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.218390 3 O py 96 0.203576 4 O pz
70 0.199809 3 O py 100 0.180351 4 O pz
67 -0.173025 3 O pz 159 0.172114 6 C s
335 0.172540 16 N s 94 0.166447 4 O px
155 0.164570 6 C s 71 -0.153414 3 O pz
Vector 46 Occ=2.000000D+00 E=-3.325176D-01
MO Center= -4.1D-01, -7.4D-01, 2.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195250 4 O py 99 0.170979 4 O py
386 -0.169957 18 O px 390 -0.162651 18 O px
67 0.158632 3 O pz
Vector 47 Occ=2.000000D+00 E=-3.246472D-01
MO Center= 1.6D+00, 2.5D-01, 6.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.188811 17 O px 357 0.186145 17 O px
359 0.182029 17 O pz 363 0.176203 17 O pz
387 0.170665 18 O py 358 0.167054 17 O py
237 0.165022 10 N s
Vector 48 Occ=2.000000D+00 E=-3.167010D-01
MO Center= -1.1D+00, -1.6D+00, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.253505 4 O px 66 0.244120 3 O py
70 0.233695 3 O py 98 -0.227925 4 O px
90 -0.176916 4 O px 237 0.169123 10 N s
62 0.168185 3 O py
Vector 49 Occ=2.000000D+00 E=-3.084270D-01
MO Center= -3.4D-01, -6.1D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.223931 1 N pz 13 0.189776 1 N pz
67 -0.166024 3 O pz 236 0.155574 10 N pz
335 0.152183 16 N s 71 -0.150076 3 O pz
Vector 50 Occ=2.000000D+00 E=-2.868882D-01
MO Center= -6.9D-01, 7.3D-01, -4.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.250382 7 N py 182 0.241500 7 N py
185 -0.168313 7 N px 178 0.165262 7 N py
Vector 51 Occ=0.000000D+00 E=-8.828248D-02
MO Center= 2.2D+00, 6.6D-01, 7.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.479913 6 C s 334 0.317143 16 N pz
332 -0.305900 16 N px 286 -0.282245 13 C s
330 0.271212 16 N pz 328 -0.257416 16 N px
217 -0.219497 9 H s 237 0.200210 10 N s
363 -0.197365 17 O pz 361 0.193973 17 O px
Vector 52 Occ=0.000000D+00 E=-7.365833D-02
MO Center= -1.3D+00, -1.9D+00, -2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.571400 6 C s 130 0.562601 5 C s
43 0.481505 2 N s 237 -0.328783 10 N s
42 -0.306477 2 N pz 286 0.274999 13 C s
38 -0.263540 2 N pz 16 0.258143 1 N py
41 0.255091 2 N py 37 0.217318 2 N py
Vector 53 Occ=0.000000D+00 E=-2.989889D-02
MO Center= -2.0D+00, 2.0D+00, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.107746 13 C s 159 2.330131 6 C s
441 -0.906008 20 H s 43 -0.858985 2 N s
315 -0.745026 15 H s 188 -0.690499 7 N s
207 -0.677340 8 H s 335 -0.663821 16 N s
305 -0.574647 14 H s 266 -0.524311 12 H s
Vector 54 Occ=0.000000D+00 E=-4.288037D-03
MO Center= 1.8D-02, 1.4D+00, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.480714 13 C s 130 2.216778 5 C s
217 -1.565790 9 H s 315 -1.328163 15 H s
237 -1.283057 10 N s 256 -1.183504 11 H s
305 -1.090676 14 H s 441 0.963242 20 H s
14 -0.794806 1 N s 162 0.749530 6 C pz
Vector 55 Occ=0.000000D+00 E=-1.650669D-03
MO Center= -3.8D-02, 1.3D+00, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.834715 6 C s 130 -3.196712 5 C s
315 3.021036 15 H s 286 -2.634888 13 C s
217 -2.084055 9 H s 266 1.735782 12 H s
289 1.706980 13 C pz 305 -1.354402 14 H s
207 -0.942244 8 H s 131 0.819989 5 C px
Vector 56 Occ=0.000000D+00 E= 8.652197D-03
MO Center= 2.2D-01, 1.2D+00, -8.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.320518 5 C s 286 -6.698610 13 C s
266 -2.378787 12 H s 305 2.077316 14 H s
315 1.708463 15 H s 256 -1.486759 11 H s
14 -1.476453 1 N s 126 1.290942 5 C s
207 -1.070303 8 H s 239 1.058959 10 N py
Vector 57 Occ=0.000000D+00 E= 1.830786D-02
MO Center= -1.3D+00, 6.1D-01, 8.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -3.606747 8 H s 159 3.322805 6 C s
256 1.750377 11 H s 130 -1.718843 5 C s
286 -1.677041 13 C s 188 1.513925 7 N s
161 -1.364718 6 C py 160 -1.336905 6 C px
217 1.155479 9 H s 335 1.100890 16 N s
Vector 58 Occ=0.000000D+00 E= 2.701030D-02
MO Center= 3.8D-01, 1.1D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.947833 6 C s 188 -3.613361 7 N s
130 -3.410037 5 C s 256 3.373752 11 H s
217 -3.299750 9 H s 315 -2.381360 15 H s
160 2.209216 6 C px 305 2.187782 14 H s
286 -1.980917 13 C s 266 -1.857482 12 H s
Vector 59 Occ=0.000000D+00 E= 3.185258D-02
MO Center= -8.8D-01, 1.9D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.346260 13 C s 207 -4.660708 8 H s
160 -3.604673 6 C px 217 2.826135 9 H s
256 -2.740633 11 H s 266 2.461784 12 H s
237 -2.145557 10 N s 288 -2.152107 13 C py
130 -2.071910 5 C s 131 2.021808 5 C px
Vector 60 Occ=0.000000D+00 E= 3.807760D-02
MO Center= 3.5D-01, 1.0D+00, -6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.383917 5 C s 266 -5.388153 12 H s
305 -5.333724 14 H s 315 4.370182 15 H s
256 4.084839 11 H s 159 -3.895354 6 C s
289 3.732812 13 C pz 131 -3.177939 5 C px
132 3.114815 5 C py 237 -1.980553 10 N s
Vector 61 Occ=0.000000D+00 E= 4.040083D-02
MO Center= 9.0D-01, 9.9D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.472698 6 C s 286 -3.004112 13 C s
287 1.988817 13 C px 43 -1.885459 2 N s
217 -1.671221 9 H s 160 1.586793 6 C px
266 -1.384717 12 H s 130 1.346689 5 C s
207 1.326546 8 H s 240 1.202739 10 N pz
Vector 62 Occ=0.000000D+00 E= 5.647283D-02
MO Center= -3.8D-01, -2.5D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.512871 6 C s 188 -4.258675 7 N s
286 3.367481 13 C s 130 2.309750 5 C s
162 -2.067715 6 C pz 43 -1.972856 2 N s
256 -1.953581 11 H s 160 1.519292 6 C px
315 -1.499116 15 H s 133 1.367981 5 C pz
Vector 63 Occ=0.000000D+00 E= 6.868929D-02
MO Center= 1.5D-02, 6.2D-01, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.179121 6 C s 188 -3.967937 7 N s
266 -3.864335 12 H s 130 3.634063 5 C s
162 -3.140093 6 C pz 217 2.307222 9 H s
133 -2.277103 5 C pz 14 -2.194851 1 N s
315 -2.175523 15 H s 335 -1.794629 16 N s
Vector 64 Occ=0.000000D+00 E= 7.408945D-02
MO Center= -8.2D-01, 1.4D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.839453 5 C s 237 -5.304629 10 N s
14 -4.011520 1 N s 315 3.908401 15 H s
289 3.607784 13 C pz 217 -3.545080 9 H s
305 -3.398693 14 H s 159 3.159741 6 C s
286 3.013382 13 C s 422 -3.021003 19 O s
Vector 65 Occ=0.000000D+00 E= 8.427478D-02
MO Center= -2.7D-01, 3.6D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.307613 5 C s 237 -4.897893 10 N s
207 -4.471017 8 H s 131 -4.297267 5 C px
160 -3.758310 6 C px 188 -3.493111 7 N s
266 -3.094618 12 H s 286 3.014372 13 C s
14 -2.878444 1 N s 256 2.519439 11 H s
Vector 66 Occ=0.000000D+00 E= 8.834087D-02
MO Center= -4.6D-01, 5.9D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.757214 13 C s 130 9.194706 5 C s
315 -5.969505 15 H s 188 -5.282024 7 N s
14 -4.972377 1 N s 237 -4.967625 10 N s
43 3.563838 2 N s 305 3.305585 14 H s
289 -3.113035 13 C pz 335 -2.614172 16 N s
Vector 67 Occ=0.000000D+00 E= 9.033679D-02
MO Center= 1.1D-01, 5.1D-01, 9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.121185 6 C s 130 -11.313401 5 C s
160 7.363582 6 C px 217 -5.909056 9 H s
286 5.097624 13 C s 237 -4.633791 10 N s
207 4.601779 8 H s 43 -3.937495 2 N s
188 -3.071883 7 N s 133 -2.431900 5 C pz
Vector 68 Occ=0.000000D+00 E= 9.586881D-02
MO Center= 1.1D-02, -2.3D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.302015 6 C s 335 7.960563 16 N s
130 -7.332570 5 C s 207 -4.846478 8 H s
256 -4.720050 11 H s 131 4.635991 5 C px
43 4.477209 2 N s 305 -4.054937 14 H s
237 -4.008606 10 N s 266 3.501785 12 H s
Vector 69 Occ=0.000000D+00 E= 9.943724D-02
MO Center= 4.9D-01, 6.4D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.347670 6 C s 188 -5.999151 7 N s
266 5.882308 12 H s 43 -4.586167 2 N s
237 4.223651 10 N s 288 4.034516 13 C py
286 -3.850663 13 C s 305 -3.857515 14 H s
133 3.237659 5 C pz 217 -2.991372 9 H s
Vector 70 Occ=0.000000D+00 E= 1.027214D-01
MO Center= -2.5D-01, -6.8D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.533895 1 N s 130 6.670118 5 C s
132 5.871672 5 C py 335 -4.397609 16 N s
256 4.341918 11 H s 286 -4.060642 13 C s
72 -3.793482 3 O s 159 -3.794404 6 C s
44 -3.738656 2 N px 45 -3.026800 2 N py
Vector 71 Occ=0.000000D+00 E= 1.056855D-01
MO Center= 4.1D-01, 1.3D+00, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.555886 13 C s 130 -15.827545 5 C s
14 8.598672 1 N s 159 -7.307609 6 C s
288 -5.128235 13 C py 315 -4.148115 15 H s
132 -3.999631 5 C py 188 -3.988502 7 N s
239 -3.771353 10 N py 393 -3.208443 18 O s
Vector 72 Occ=0.000000D+00 E= 1.124419D-01
MO Center= -3.7D-01, 1.3D+00, 4.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.267230 6 C s 237 13.768209 10 N s
286 -13.279010 13 C s 130 -11.125115 5 C s
335 -5.973889 16 N s 43 -5.286131 2 N s
133 -3.974513 5 C pz 305 3.811859 14 H s
422 -3.626653 19 O s 162 -3.457581 6 C pz
Vector 73 Occ=0.000000D+00 E= 1.143267D-01
MO Center= -3.6D-01, 8.9D-01, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.225708 5 C s 43 8.768107 2 N s
217 -8.001175 9 H s 14 -7.705659 1 N s
162 6.597872 6 C pz 188 4.897318 7 N s
286 2.933234 13 C s 393 -2.498531 18 O s
131 -2.264888 5 C px 190 -2.221248 7 N py
Vector 74 Occ=0.000000D+00 E= 1.163104D-01
MO Center= 1.1D+00, 2.6D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.894056 5 C s 256 -6.974359 11 H s
159 -6.111989 6 C s 133 5.365245 5 C pz
43 4.510372 2 N s 286 -4.309249 13 C s
131 3.940012 5 C px 266 3.750843 12 H s
337 3.399504 16 N py 237 -3.079712 10 N s
Vector 75 Occ=0.000000D+00 E= 1.214168D-01
MO Center= -7.3D-01, 2.2D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.053832 5 C s 217 5.331214 9 H s
207 -5.116330 8 H s 160 -4.458987 6 C px
315 -3.807205 15 H s 188 3.764438 7 N s
43 -3.306312 2 N s 288 2.680755 13 C py
16 -2.473780 1 N py 14 2.307567 1 N s
Vector 76 Occ=0.000000D+00 E= 1.229540D-01
MO Center= -8.2D-01, -4.2D-02, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.016473 5 C s 286 -9.265417 13 C s
207 7.924421 8 H s 160 7.062114 6 C px
266 -5.598949 12 H s 43 -4.575277 2 N s
289 -4.386384 13 C pz 237 4.070711 10 N s
161 3.417021 6 C py 15 -3.209114 1 N px
Vector 77 Occ=0.000000D+00 E= 1.295630D-01
MO Center= -4.8D-01, -1.8D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.479776 5 C s 159 -9.054133 6 C s
160 -6.505831 6 C px 237 -5.569831 10 N s
286 5.329163 13 C s 289 5.112081 13 C pz
207 -5.059941 8 H s 335 5.072546 16 N s
266 -4.792642 12 H s 315 3.995215 15 H s
Vector 78 Occ=0.000000D+00 E= 1.321220D-01
MO Center= -1.1D-01, 4.2D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.506471 5 C s 159 -9.370568 6 C s
315 8.282985 15 H s 188 8.056153 7 N s
289 7.457939 13 C pz 266 -7.407631 12 H s
305 -6.305678 14 H s 133 -4.399694 5 C pz
43 3.980757 2 N s 422 -3.485471 19 O s
Vector 79 Occ=0.000000D+00 E= 1.376502D-01
MO Center= 3.8D-01, -2.6D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.412127 11 H s 159 -6.547960 6 C s
131 -5.386344 5 C px 132 5.075945 5 C py
188 4.971692 7 N s 305 -4.557872 14 H s
337 4.181056 16 N py 364 3.747833 17 O s
126 -3.394425 5 C s 239 -3.189413 10 N py
Vector 80 Occ=0.000000D+00 E= 1.424920D-01
MO Center= 2.3D-01, 2.7D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 12.817655 13 C s 188 -7.374302 7 N s
159 -4.960002 6 C s 335 -4.918088 16 N s
72 -4.197256 3 O s 256 -4.177658 11 H s
305 -4.065313 14 H s 132 -3.659842 5 C py
237 3.537557 10 N s 46 3.364934 2 N pz
Vector 81 Occ=0.000000D+00 E= 1.522015D-01
MO Center= -3.3D-01, 3.6D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.729595 6 C s 188 -14.052231 7 N s
14 -8.499650 1 N s 422 7.249231 19 O s
286 -6.633480 13 C s 237 6.591521 10 N s
266 -5.445515 12 H s 256 4.894936 11 H s
337 4.792156 16 N py 335 -4.447858 16 N s
Vector 82 Occ=0.000000D+00 E= 1.621925D-01
MO Center= -3.1D-02, -8.2D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.618664 2 N s 14 -12.369191 1 N s
44 6.604032 2 N px 130 -5.971829 5 C s
286 5.517884 13 C s 16 5.174146 1 N py
159 -5.104546 6 C s 217 3.796022 9 H s
17 3.680618 1 N pz 72 3.566377 3 O s
Vector 83 Occ=0.000000D+00 E= 1.672838D-01
MO Center= 3.2D-01, -4.0D-02, 9.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.615460 2 N s 130 -12.580465 5 C s
14 -11.936778 1 N s 159 8.435549 6 C s
132 -6.998466 5 C py 393 6.223603 18 O s
337 -6.097943 16 N py 286 5.809411 13 C s
364 -5.806152 17 O s 46 5.585293 2 N pz
Vector 84 Occ=0.000000D+00 E= 1.699112D-01
MO Center= -1.8D-02, 5.1D-02, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.092425 5 C s 159 -14.762491 6 C s
237 -9.664022 10 N s 335 7.019799 16 N s
72 -6.585395 3 O s 43 6.319577 2 N s
101 5.481615 4 O s 46 5.434948 2 N pz
188 4.757003 7 N s 44 -4.316954 2 N px
Vector 85 Occ=0.000000D+00 E= 1.749503D-01
MO Center= -4.2D-01, 5.5D-01, 2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.832543 16 N s 130 -5.548175 5 C s
43 -4.529055 2 N s 101 3.875686 4 O s
14 3.189894 1 N s 44 -2.944707 2 N px
72 -2.925189 3 O s 393 -2.502217 18 O s
336 -2.392152 16 N px 217 2.368724 9 H s
Vector 86 Occ=0.000000D+00 E= 1.783519D-01
MO Center= -8.7D-01, -1.3D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.217279 13 C s 188 -9.750638 7 N s
130 -7.646417 5 C s 155 5.826367 6 C s
422 5.596387 19 O s 288 -5.542810 13 C py
190 4.628227 7 N py 282 3.425473 13 C s
159 -3.344528 6 C s 132 -2.767252 5 C py
Vector 87 Occ=0.000000D+00 E= 1.864078D-01
MO Center= -6.8D-02, 2.9D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.316398 10 N s 335 -9.292935 16 N s
286 -9.043235 13 C s 188 8.796231 7 N s
43 7.280413 2 N s 14 -5.874139 1 N s
130 5.159037 5 C s 282 -4.535681 13 C s
161 4.359628 6 C py 288 3.872404 13 C py
Vector 88 Occ=0.000000D+00 E= 1.968829D-01
MO Center= 7.0D-01, 2.0D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.710235 2 N s 14 -8.368444 1 N s
130 8.184431 5 C s 188 6.532866 7 N s
238 6.454399 10 N px 237 -6.021852 10 N s
126 4.834750 5 C s 217 -3.599151 9 H s
266 -3.477807 12 H s 131 -3.293008 5 C px
Vector 89 Occ=0.000000D+00 E= 2.015046D-01
MO Center= 8.6D-01, 3.8D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.600856 6 C s 130 9.761295 5 C s
43 -8.832492 2 N s 237 -8.289138 10 N s
335 8.074114 16 N s 188 -7.011963 7 N s
162 -3.943725 6 C pz 338 -3.875285 16 N pz
266 -3.805053 12 H s 286 -3.236888 13 C s
Vector 90 Occ=0.000000D+00 E= 2.060309D-01
MO Center= 2.0D-01, 7.1D-02, 9.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.111293 13 C s 130 -11.119175 5 C s
43 10.044193 2 N s 159 -7.054958 6 C s
337 -5.637674 16 N py 288 -4.755578 13 C py
393 4.200872 18 O s 364 -3.893232 17 O s
188 -3.441106 7 N s 133 -3.313386 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.098005D-01
MO Center= -1.8D-01, 1.6D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.779465 2 N s 130 -8.902906 5 C s
286 7.679131 13 C s 131 6.170508 5 C px
159 -5.166254 6 C s 15 4.318131 1 N px
256 -3.828063 11 H s 266 3.518084 12 H s
188 3.402166 7 N s 160 -3.216163 6 C px
Vector 92 Occ=0.000000D+00 E= 2.205964D-01
MO Center= -4.9D-01, -1.2D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -11.114721 13 C s 130 10.978213 5 C s
14 -6.542638 1 N s 133 5.465513 5 C pz
288 5.246943 13 C py 337 5.258837 16 N py
335 4.699368 16 N s 237 -4.231624 10 N s
132 3.695237 5 C py 393 -3.551064 18 O s
Vector 93 Occ=0.000000D+00 E= 2.229370D-01
MO Center= -4.2D-01, 7.6D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.779335 6 C s 335 -10.881749 16 N s
188 -7.529040 7 N s 160 5.292548 6 C px
286 5.126200 13 C s 43 -4.490930 2 N s
162 -4.122907 6 C pz 15 -4.080664 1 N px
240 3.344462 10 N pz 238 3.202534 10 N px
Vector 94 Occ=0.000000D+00 E= 2.307642D-01
MO Center= -2.3D-01, 1.1D-01, 7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.002892 6 C s 43 -8.904968 2 N s
335 -8.906384 16 N s 188 -6.919614 7 N s
17 -5.242535 1 N pz 237 5.051240 10 N s
160 4.939108 6 C px 161 -4.572332 6 C py
131 4.546710 5 C px 72 4.363438 3 O s
Vector 95 Occ=0.000000D+00 E= 2.374702D-01
MO Center= 1.1D-01, -1.4D-01, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.086393 6 C s 286 -12.563956 13 C s
160 8.584374 6 C px 130 -6.252570 5 C s
16 -5.591327 1 N py 43 -4.796053 2 N s
289 -4.547859 13 C pz 188 -4.237576 7 N s
132 4.077902 5 C py 207 3.912175 8 H s
Vector 96 Occ=0.000000D+00 E= 2.418464D-01
MO Center= -1.6D-01, 6.8D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.314889 6 C s 130 -17.103683 5 C s
162 -5.282991 6 C pz 132 -5.255020 5 C py
43 -5.125342 2 N s 14 4.743100 1 N s
286 -4.302787 13 C s 189 4.275268 7 N px
131 4.179783 5 C px 287 3.879960 13 C px
Vector 97 Occ=0.000000D+00 E= 2.479200D-01
MO Center= -4.4D-01, -2.6D-01, 4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.243720 5 C s 335 -10.598583 16 N s
14 -7.918630 1 N s 160 4.913915 6 C px
207 4.592195 8 H s 43 -4.184207 2 N s
217 -4.155370 9 H s 126 2.939739 5 C s
15 -2.906006 1 N px 131 -2.901609 5 C px
Vector 98 Occ=0.000000D+00 E= 2.528251D-01
MO Center= 5.6D-02, -4.4D-02, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.425716 5 C s 159 -28.523297 6 C s
132 8.874428 5 C py 286 -7.799362 13 C s
188 6.868060 7 N s 15 -6.436918 1 N px
160 -6.238222 6 C px 43 -5.856092 2 N s
217 5.356237 9 H s 266 -4.626195 12 H s
Vector 99 Occ=0.000000D+00 E= 2.570417D-01
MO Center= -2.2D-01, -6.2D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.519876 6 C s 335 -9.904927 16 N s
43 -7.937906 2 N s 160 6.015984 6 C px
237 5.909701 10 N s 16 -5.566880 1 N py
238 5.372157 10 N px 190 -5.215538 7 N py
422 -4.935679 19 O s 188 4.230506 7 N s
Vector 100 Occ=0.000000D+00 E= 2.622489D-01
MO Center= 4.6D-01, 9.6D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 39.859880 13 C s 159 -25.288199 6 C s
335 -13.153480 16 N s 14 9.972145 1 N s
288 -8.239623 13 C py 160 -7.378926 6 C px
289 4.542716 13 C pz 132 -4.478984 5 C py
238 3.914829 10 N px 240 3.866019 10 N pz
Vector 101 Occ=0.000000D+00 E= 2.651235D-01
MO Center= 4.1D-01, 2.7D-03, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.074308 5 C s 14 -8.076476 1 N s
188 7.732853 7 N s 337 -5.788552 16 N py
364 -4.429899 17 O s 393 3.814087 18 O s
159 3.710586 6 C s 16 -3.332763 1 N py
289 3.339092 13 C pz 256 -3.084918 11 H s
Vector 102 Occ=0.000000D+00 E= 2.713400D-01
MO Center= 4.7D-01, 7.3D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.559398 13 C s 237 -16.503189 10 N s
335 12.935977 16 N s 14 6.289066 1 N s
289 6.168534 13 C pz 43 -5.558497 2 N s
16 -5.157202 1 N py 305 -4.933979 14 H s
159 -4.305256 6 C s 238 -4.263203 10 N px
Vector 103 Occ=0.000000D+00 E= 2.782461D-01
MO Center= 4.0D-01, 1.7D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 6.299453 13 C pz 335 -6.131503 16 N s
315 4.768416 15 H s 237 -4.018890 10 N s
238 3.923368 10 N px 159 3.497238 6 C s
239 3.099977 10 N py 161 -3.045663 6 C py
314 3.052289 15 H s 207 -3.034726 8 H s
Vector 104 Occ=0.000000D+00 E= 2.821869D-01
MO Center= 4.9D-01, 2.2D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.199071 10 N s 335 -14.421653 16 N s
130 -12.585791 5 C s 160 8.854413 6 C px
289 6.921507 13 C pz 133 -6.788330 5 C pz
207 6.459171 8 H s 286 -6.453016 13 C s
14 5.824400 1 N s 305 -5.664146 14 H s
Vector 105 Occ=0.000000D+00 E= 2.863816D-01
MO Center= -1.5D-01, 3.7D-01, -9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.655449 13 C s 130 -17.369129 5 C s
188 -8.183430 7 N s 237 7.663512 10 N s
191 7.465217 7 N pz 239 -6.714287 10 N py
16 -5.383761 1 N py 422 5.401974 19 O s
43 -5.232398 2 N s 315 -4.923255 15 H s
Vector 106 Occ=0.000000D+00 E= 2.942066D-01
MO Center= -4.7D-01, -6.1D-02, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.770102 2 N s 130 -23.081810 5 C s
335 14.370603 16 N s 14 -13.164128 1 N s
132 -8.999556 5 C py 131 8.338831 5 C px
15 8.197028 1 N px 16 7.910644 1 N py
240 -7.597375 10 N pz 188 6.221806 7 N s
Vector 107 Occ=0.000000D+00 E= 2.961656D-01
MO Center= -2.1D-01, 7.2D-02, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.166939 13 C s 43 15.187556 2 N s
14 -15.072097 1 N s 130 -12.083255 5 C s
239 -8.233020 10 N py 160 5.821598 6 C px
132 -5.050271 5 C py 422 -4.998090 19 O s
217 -4.283403 9 H s 288 -4.294019 13 C py
Vector 108 Occ=0.000000D+00 E= 3.003783D-01
MO Center= -7.4D-02, 9.2D-02, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 35.694816 16 N s 237 -30.396657 10 N s
159 -19.072810 6 C s 188 13.297908 7 N s
240 -8.743965 10 N pz 286 8.142866 13 C s
338 -6.617566 16 N pz 336 -6.522692 16 N px
364 -5.749579 17 O s 162 5.054573 6 C pz
Vector 109 Occ=0.000000D+00 E= 3.110028D-01
MO Center= -5.6D-02, -1.4D-01, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.343490 2 N s 14 -24.943537 1 N s
188 -13.508517 7 N s 130 13.364465 5 C s
237 -11.744864 10 N s 16 9.421854 1 N py
159 8.384373 6 C s 15 7.982250 1 N px
239 6.690683 10 N py 46 5.501276 2 N pz
Vector 110 Occ=0.000000D+00 E= 3.131039D-01
MO Center= 9.6D-01, 6.1D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 32.000024 16 N s 237 -16.070651 10 N s
43 -15.169669 2 N s 130 -15.233383 5 C s
14 10.718788 1 N s 159 10.497680 6 C s
240 -9.197105 10 N pz 336 -7.923334 16 N px
364 -5.855488 17 O s 238 -5.755589 10 N px
Vector 111 Occ=0.000000D+00 E= 3.171602D-01
MO Center= -6.6D-02, -4.1D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.188348 12 H s 188 -9.676538 7 N s
131 8.960730 5 C px 133 8.675485 5 C pz
256 -8.677579 11 H s 160 8.026187 6 C px
15 -6.600879 1 N px 335 -6.262627 16 N s
159 5.682605 6 C s 207 5.401432 8 H s
Vector 112 Occ=0.000000D+00 E= 3.178667D-01
MO Center= -1.2D-02, -2.8D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.966590 2 N s 14 -12.424105 1 N s
159 -10.908515 6 C s 188 7.800383 7 N s
15 7.387953 1 N px 289 6.886380 13 C pz
132 6.803315 5 C py 72 -6.619541 3 O s
46 6.481749 2 N pz 16 6.104448 1 N py
Vector 113 Occ=0.000000D+00 E= 3.237539D-01
MO Center= 1.7D-01, -8.5D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.291877 2 N s 335 16.714393 16 N s
14 -12.982718 1 N s 237 -12.776738 10 N s
286 -8.582812 13 C s 45 6.780012 2 N py
188 6.550676 7 N s 44 6.388848 2 N px
336 -5.795167 16 N px 159 -5.754004 6 C s
Vector 114 Occ=0.000000D+00 E= 3.318586D-01
MO Center= 3.2D-01, -2.0D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 14.587021 16 N s 237 -12.201879 10 N s
43 -9.379052 2 N s 188 8.256254 7 N s
289 8.112233 13 C pz 240 -7.733435 10 N pz
14 7.659150 1 N s 315 6.328518 15 H s
131 -6.062291 5 C px 266 -6.035507 12 H s
Vector 115 Occ=0.000000D+00 E= 3.339170D-01
MO Center= 1.1D-01, -1.8D-01, 4.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.979461 16 N s 43 15.699794 2 N s
14 -13.809949 1 N s 237 -9.809699 10 N s
159 -8.550011 6 C s 130 8.181627 5 C s
160 -7.830438 6 C px 188 -7.514156 7 N s
238 -6.987950 10 N px 16 6.282983 1 N py
Vector 116 Occ=0.000000D+00 E= 3.404804D-01
MO Center= 9.7D-02, -3.6D-01, 3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.215296 7 N s 14 -11.991173 1 N s
335 -10.877450 16 N s 422 -10.714740 19 O s
43 9.913070 2 N s 286 9.647239 13 C s
130 -9.336847 5 C s 131 6.270616 5 C px
191 -5.634574 7 N pz 237 4.814405 10 N s
Vector 117 Occ=0.000000D+00 E= 3.444297D-01
MO Center= -1.0D-01, -1.5D-01, 8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.201643 6 C s 188 -10.137233 7 N s
286 7.468774 13 C s 338 -6.967934 16 N pz
14 -6.410579 1 N s 238 -5.170901 10 N px
440 4.464115 20 H s 43 4.435609 2 N s
207 -3.940947 8 H s 335 3.852670 16 N s
Vector 118 Occ=0.000000D+00 E= 3.474487D-01
MO Center= -5.1D-01, -3.1D-01, 2.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.928796 2 N s 14 -11.518692 1 N s
159 10.601237 6 C s 16 10.462193 1 N py
337 7.422260 16 N py 188 -6.027730 7 N s
237 -5.490823 10 N s 101 -5.383290 4 O s
364 5.199516 17 O s 17 4.837385 1 N pz
Vector 119 Occ=0.000000D+00 E= 3.529117D-01
MO Center= -4.4D-01, -6.2D-01, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.491233 2 N s 159 -16.478416 6 C s
101 -7.230625 4 O s 130 -6.768792 5 C s
16 6.542214 1 N py 393 -6.277830 18 O s
162 6.119166 6 C pz 335 5.959073 16 N s
17 5.401657 1 N pz 337 5.414451 16 N py
Vector 120 Occ=0.000000D+00 E= 3.604197D-01
MO Center= -6.8D-01, -2.8D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.256154 6 C s 188 -20.540384 7 N s
130 -16.117829 5 C s 237 12.183847 10 N s
43 -11.773338 2 N s 335 -8.884323 16 N s
286 8.742694 13 C s 72 8.362248 3 O s
289 -8.401858 13 C pz 126 -8.188991 5 C s
Vector 121 Occ=0.000000D+00 E= 3.643685D-01
MO Center= 5.0D-01, -1.3D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.310862 5 C s 159 -15.200170 6 C s
335 -7.636700 16 N s 188 6.737933 7 N s
133 6.533798 5 C pz 155 -6.412719 6 C s
237 -6.129186 10 N s 160 -5.585081 6 C px
43 -5.473807 2 N s 14 5.377315 1 N s
Vector 122 Occ=0.000000D+00 E= 3.718119D-01
MO Center= 9.0D-01, 3.5D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 27.399190 10 N s 335 -20.826226 16 N s
188 -11.405574 7 N s 338 11.460214 16 N pz
336 8.523183 16 N px 130 7.838850 5 C s
159 7.526509 6 C s 240 7.545736 10 N pz
238 7.150482 10 N px 393 -6.191322 18 O s
Vector 123 Occ=0.000000D+00 E= 3.787368D-01
MO Center= 2.0D-01, 5.4D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.112130 7 N s 14 -20.676098 1 N s
43 14.721679 2 N s 237 14.656464 10 N s
422 -14.627207 19 O s 282 -11.136790 13 C s
335 -10.030235 16 N s 191 -9.037592 7 N pz
190 -8.267322 7 N py 336 6.456467 16 N px
Vector 124 Occ=0.000000D+00 E= 3.907600D-01
MO Center= -1.8D-02, -5.7D-01, 5.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.167876 1 N s 43 -31.413017 2 N s
130 -13.678280 5 C s 286 12.961520 13 C s
16 -11.056496 1 N py 45 -10.392173 2 N py
188 -9.727080 7 N s 364 -9.726291 17 O s
159 9.463249 6 C s 17 -8.696234 1 N pz
Vector 125 Occ=0.000000D+00 E= 4.009058D-01
MO Center= 2.6D-01, -6.5D-01, 8.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.504014 5 C s 43 14.670616 2 N s
286 14.233251 13 C s 101 -12.829363 4 O s
237 11.781476 10 N s 393 8.473428 18 O s
337 -8.150526 16 N py 15 -6.522591 1 N px
46 -6.092929 2 N pz 44 5.780509 2 N px
Vector 126 Occ=0.000000D+00 E= 4.082426D-01
MO Center= -7.4D-02, -4.0D-01, 6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.636931 6 C s 286 -13.892503 13 C s
335 -10.784036 16 N s 188 -9.264924 7 N s
72 7.184537 3 O s 155 7.088705 6 C s
14 -7.035166 1 N s 237 6.589789 10 N s
101 -6.497022 4 O s 422 6.067920 19 O s
Vector 127 Occ=0.000000D+00 E= 4.244933D-01
MO Center= 2.8D-01, -5.5D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.758537 2 N s 14 -27.399861 1 N s
237 -17.204544 10 N s 15 15.691010 1 N px
130 -11.617983 5 C s 45 11.224844 2 N py
16 10.839516 1 N py 238 6.811047 10 N px
46 5.508250 2 N pz 286 5.277295 13 C s
Vector 128 Occ=0.000000D+00 E= 4.272177D-01
MO Center= -3.1D-01, 2.9D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 32.623259 16 N s 237 -23.625296 10 N s
43 -18.362779 2 N s 14 17.973146 1 N s
159 17.463268 6 C s 286 -15.290148 13 C s
130 13.080697 5 C s 422 -11.559401 19 O s
17 -9.145916 1 N pz 336 -8.544554 16 N px
Vector 129 Occ=0.000000D+00 E= 4.357758D-01
MO Center= -6.4D-01, 2.6D-01, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.113691 7 N s 422 -24.564517 19 O s
335 -21.434381 16 N s 14 18.875182 1 N s
43 -14.894090 2 N s 364 12.104633 17 O s
190 -8.937986 7 N py 45 -8.730746 2 N py
238 8.700840 10 N px 191 -8.369297 7 N pz
Vector 130 Occ=0.000000D+00 E= 4.555120D-01
MO Center= -1.4D-01, 6.9D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 14.511099 16 N s 188 -12.529087 7 N s
422 10.880570 19 O s 393 -9.270720 18 O s
282 7.237898 13 C s 184 -5.666912 7 N s
130 -5.596247 5 C s 286 5.446918 13 C s
101 -4.899549 4 O s 43 4.579720 2 N s
Vector 131 Occ=0.000000D+00 E= 4.714911D-01
MO Center= -6.1D-01, -9.1D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.162601 3 O s 101 -17.276671 4 O s
188 -13.817917 7 N s 44 12.115629 2 N px
46 -11.905638 2 N pz 422 10.700504 19 O s
393 -8.640879 18 O s 130 8.299665 5 C s
364 8.128308 17 O s 337 7.488242 16 N py
Vector 132 Occ=0.000000D+00 E= 4.744888D-01
MO Center= 1.2D+00, -8.4D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 19.377003 18 O s 364 -18.921041 17 O s
337 -17.430900 16 N py 286 11.349803 13 C s
130 -10.828643 5 C s 101 -10.735644 4 O s
72 9.826417 3 O s 422 -6.849700 19 O s
188 6.787269 7 N s 44 5.890643 2 N px
Vector 133 Occ=0.000000D+00 E= 4.930747D-01
MO Center= -2.6D-01, 4.5D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 16.780043 16 N s 286 -10.124547 13 C s
422 7.506962 19 O s 237 -6.839859 10 N s
43 5.958827 2 N s 101 -5.725935 4 O s
155 -5.678757 6 C s 282 -5.221648 13 C s
159 -4.933532 6 C s 240 -4.578881 10 N pz
Vector 134 Occ=0.000000D+00 E= 5.054940D-01
MO Center= 8.5D-03, 6.8D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.909958 13 C s 159 -24.072056 6 C s
237 -16.096972 10 N s 282 13.585567 13 C s
130 12.339649 5 C s 160 -6.606943 6 C px
72 -6.435775 3 O s 364 -5.691008 17 O s
43 5.549860 2 N s 46 5.428968 2 N pz
center of mass
--------------
x = 0.02641247 y = -0.05078335 z = 0.02033213
moments of inertia (a.u.)
------------------
1908.179175917369 -623.520440858352 -448.657821358318
-623.520440858352 2327.194103701309 -175.339238126596
-448.657821358318 -175.339238126596 3369.787637932895
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.551955 -0.273752 -0.273752 -0.004451
1 0 1 0 1.669858 0.695915 0.695915 0.278028
1 0 0 1 -0.436966 -0.374344 -0.374344 0.311722
2 2 0 0 -62.237899 -517.041397 -517.041397 971.844894
2 1 1 0 -7.901378 -155.805014 -155.805014 303.708649
2 1 0 1 -4.287163 -112.807316 -112.807316 221.327470
2 0 2 0 -60.157180 -414.625250 -414.625250 769.093320
2 0 1 1 -3.910522 -44.330598 -44.330598 84.750673
2 0 0 2 -55.897037 -146.145919 -146.145919 236.394802
Line search:
step= 1.00 grad=-1.1D-04 hess= 2.5D-05 energy= -768.367403 mode=downhill
new step= 2.14 predicted energy= -768.367436
--------
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 N 7.0000 -0.48652437 -0.84611419 0.19037778
2 N 7.0000 -1.31399030 -1.87184684 -0.24666931
3 O 8.0000 -2.38460147 -2.02390274 0.31989986
4 O 8.0000 -0.85885422 -2.57845527 -1.14019828
5 C 6.0000 0.62427713 -0.53214023 -0.73163279
6 C 6.0000 -1.12235447 0.30949036 0.84441667
7 N 7.0000 -1.09516537 1.49807935 0.00707280
8 H 1.0000 -2.14131776 0.03586084 1.08430485
9 H 1.0000 -0.59073297 0.54632445 1.76606068
10 N 7.0000 1.20175398 0.73039949 -0.33416329
11 H 1.0000 1.36994628 -1.31427089 -0.70139127
12 H 1.0000 0.24848557 -0.42560516 -1.74855105
13 C 6.0000 0.27857232 1.88243239 -0.33329301
14 H 1.0000 0.64925700 2.60019809 0.38896439
15 H 1.0000 0.26656020 2.32944240 -1.32214146
16 N 7.0000 2.16714116 0.68211321 0.70050155
17 O 8.0000 2.67222718 -0.40072997 0.93978250
18 O 8.0000 2.45659931 1.74507708 1.22411516
19 O 8.0000 -1.78486255 1.16485587 -1.21743513
20 H 1.0000 -2.53368385 1.77000396 -1.22537084
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 921.3042458542
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1286073752 0.1962021598 0.2796228200
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 9815.3
Time prior to 1st pass: 9815.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3670026801 -1.69D+03 1.65D-04 2.84D-03 10008.0
d= 0,ls=0.0,diis 2 -768.3674269390 -4.24D-04 5.42D-05 6.19D-05 10200.7
d= 0,ls=0.0,diis 3 -768.3674179009 9.04D-06 2.67D-05 1.86D-04 10393.5
d= 0,ls=0.0,diis 4 -768.3674336840 -1.58D-05 1.16D-05 1.55D-05 10586.2
d= 0,ls=0.0,diis 5 -768.3674350806 -1.40D-06 4.67D-06 6.35D-07 10778.9
d= 0,ls=0.0,diis 6 -768.3674351324 -5.18D-08 3.87D-06 1.23D-07 10971.6
Total DFT energy = -768.367435132392
One electron energy = -2878.693702596912
Coulomb energy = 1285.347752101819
Exchange-Corr. energy = -96.325730491548
Nuclear repulsion energy = 921.304245854249
Numeric. integr. density = 99.999969042161
Total iterative time = 1156.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028118D+01
MO Center= -1.1D+00, 3.1D-01, 8.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565315 6 C s 147 0.452747 6 C s
Vector 14 Occ=2.000000D+00 E=-1.279720D+00
MO Center= 2.3D+00, 6.7D-01, 8.2D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.403976 16 N s 356 0.252990 17 O s
385 0.253222 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265820D+00
MO Center= -1.4D+00, -2.0D+00, -2.9D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.406956 2 N s 64 0.251496 3 O s
93 0.246752 4 O s
Vector 16 Occ=2.000000D+00 E=-1.119769D+00
MO Center= -1.4D+00, 1.2D+00, -7.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422509 19 O s 180 0.286858 7 N s
418 0.283236 19 O s
Vector 17 Occ=2.000000D+00 E=-1.099673D+00
MO Center= 2.4D+00, 6.8D-01, 9.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.352266 18 O s 356 0.349617 17 O s
389 -0.251705 18 O s 360 0.250176 17 O s
329 -0.214718 16 N py 325 -0.152337 16 N py
Vector 18 Occ=2.000000D+00 E=-1.084098D+00
MO Center= -1.5D+00, -2.1D+00, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354176 3 O s 93 -0.346268 4 O s
68 0.255679 3 O s 97 -0.250600 4 O s
36 -0.155416 2 N px
Vector 19 Occ=2.000000D+00 E=-1.036188D+00
MO Center= 2.2D-01, 1.8D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.309071 10 N s 6 0.242295 1 N s
414 -0.187861 19 O s 122 0.163690 5 C s
233 0.153331 10 N s
Vector 20 Occ=2.000000D+00 E=-9.806863D-01
MO Center= 5.1D-02, -3.0D-01, 2.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.350779 1 N s 229 -0.294488 10 N s
Vector 21 Occ=2.000000D+00 E=-9.081564D-01
MO Center= -8.1D-01, 1.0D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335641 7 N s 414 -0.258970 19 O s
418 -0.198565 19 O s 151 0.173102 6 C s
278 0.165656 13 C s 184 0.161207 7 N s
Vector 22 Occ=2.000000D+00 E=-7.909698D-01
MO Center= 7.6D-01, 1.4D-02, -9.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.323048 5 C s 327 -0.198523 16 N s
Vector 23 Occ=2.000000D+00 E=-7.858679D-01
MO Center= -3.7D-01, 3.9D-01, 1.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.305765 13 C s 151 -0.265268 6 C s
35 0.162195 2 N s
Vector 24 Occ=2.000000D+00 E=-7.149270D-01
MO Center= -1.8D-01, 5.1D-01, -5.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261233 7 N s 151 -0.186123 6 C s
278 -0.175308 13 C s
Vector 25 Occ=2.000000D+00 E=-6.617951D-01
MO Center= 4.9D-03, -4.3D-02, 2.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205576 2 N s 229 0.186997 10 N s
6 -0.181249 1 N s 327 -0.170658 16 N s
64 -0.154359 3 O s
Vector 26 Occ=2.000000D+00 E=-6.150398D-01
MO Center= -2.0D-01, 5.8D-01, -4.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.171570 5 C s
Vector 27 Occ=2.000000D+00 E=-6.045291D-01
MO Center= 1.1D+00, 2.8D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.172946 16 N s 389 -0.172638 18 O s
385 -0.171220 18 O s 360 -0.169124 17 O s
328 0.162668 16 N px 356 -0.157484 17 O s
Vector 28 Occ=2.000000D+00 E=-6.014927D-01
MO Center= 5.9D-01, -9.7D-02, 2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.172651 16 N pz 360 -0.169598 17 O s
35 0.167347 2 N s 97 -0.166975 4 O s
389 -0.165613 18 O s 356 -0.158212 17 O s
93 -0.154013 4 O s
Vector 29 Occ=2.000000D+00 E=-5.847045D-01
MO Center= -9.3D-02, -7.8D-02, 4.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.135868 1 N pz 231 -0.123370 10 N py
Vector 30 Occ=2.000000D+00 E=-5.793317D-01
MO Center= -3.0D-01, -1.1D+00, -4.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.170536 4 O s 38 0.162319 2 N pz
93 0.162080 4 O s 68 0.156235 3 O s
330 0.151185 16 N pz 36 0.150181 2 N px
Vector 31 Occ=2.000000D+00 E=-5.689970D-01
MO Center= 4.2D-01, -1.7D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.154415 16 N px
Vector 32 Occ=2.000000D+00 E=-5.569045D-01
MO Center= -1.2D-02, 2.7D-01, -6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.134561 10 N s 37 0.133551 2 N py
415 -0.128589 19 O px
Vector 33 Occ=2.000000D+00 E=-5.425268D-01
MO Center= 3.9D-01, -4.1D-01, 1.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.181737 17 O s 329 0.172778 16 N py
97 0.168495 4 O s 389 -0.166326 18 O s
Vector 34 Occ=2.000000D+00 E=-5.274510D-01
MO Center= -4.7D-01, -6.5D-01, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.179206 3 O s 38 -0.162645 2 N pz
65 -0.162216 3 O px 97 -0.161804 4 O s
Vector 35 Occ=2.000000D+00 E=-5.079332D-01
MO Center= -8.4D-01, 7.9D-01, -5.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.180772 19 O s 414 0.154601 19 O s
181 0.153657 7 N px
Vector 36 Occ=2.000000D+00 E=-4.860647D-01
MO Center= -5.5D-01, -1.3D-01, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177507 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.749149D-01
MO Center= -1.2D-01, 5.2D-01, -6.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.176469 19 O py 123 -0.157583 5 C px
418 -0.153580 19 O s
Vector 38 Occ=2.000000D+00 E=-4.623144D-01
MO Center= -6.3D-02, 1.2D+00, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.206951 13 C pz 313 -0.180252 15 H s
285 0.155927 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.549734D-01
MO Center= 2.4D-01, 2.1D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.166151 5 C py 254 -0.155971 11 H s
Vector 40 Occ=2.000000D+00 E=-4.431792D-01
MO Center= -8.1D-01, 5.4D-01, 4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.218645 6 C px 205 -0.187869 8 H s
156 0.173286 6 C px 148 0.156862 6 C px
Vector 41 Occ=2.000000D+00 E=-3.765975D-01
MO Center= 5.5D-01, 1.4D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.173790 17 O pz 229 0.172322 10 N s
230 0.155280 10 N px 234 0.152941 10 N px
363 0.153064 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.591223D-01
MO Center= 8.0D-01, -3.2D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.218821 10 N s 14 -0.170178 1 N s
386 0.159908 18 O px 357 0.156089 17 O px
Vector 43 Occ=2.000000D+00 E=-3.520603D-01
MO Center= -9.9D-01, 1.1D+00, -7.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.257031 19 O py 420 0.247296 19 O py
415 0.210757 19 O px 419 0.196150 19 O px
417 -0.186670 19 O pz 421 -0.179994 19 O pz
412 0.178307 19 O py
Vector 44 Occ=2.000000D+00 E=-3.483910D-01
MO Center= 2.1D+00, 6.5D-01, 8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.239042 18 O pz 43 0.223223 2 N s
359 0.220819 17 O pz 392 -0.216536 18 O pz
357 -0.201576 17 O px 363 0.198296 17 O pz
237 -0.183425 10 N s 361 -0.182997 17 O px
286 -0.170574 13 C s 384 -0.164392 18 O pz
Vector 45 Occ=2.000000D+00 E=-3.344590D-01
MO Center= -1.2D+00, -1.9D+00, -2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.208864 3 O py 96 0.205960 4 O pz
70 0.190805 3 O py 100 0.183401 4 O pz
67 -0.181953 3 O pz 159 0.172950 6 C s
94 0.169928 4 O px 335 0.168236 16 N s
71 -0.161717 3 O pz 155 0.155174 6 C s
Vector 46 Occ=2.000000D+00 E=-3.324978D-01
MO Center= -3.3D-01, -6.4D-01, 7.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.186202 4 O py 386 -0.176096 18 O px
390 -0.168585 18 O px 99 0.162403 4 O py
Vector 47 Occ=2.000000D+00 E=-3.244621D-01
MO Center= 1.6D+00, 2.6D-01, 6.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.187239 17 O px 357 0.184516 17 O px
359 0.181869 17 O pz 363 0.176119 17 O pz
387 0.170745 18 O py 358 0.168327 17 O py
237 0.163803 10 N s
Vector 48 Occ=2.000000D+00 E=-3.170081D-01
MO Center= -1.0D+00, -1.6D+00, -3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.250747 4 O px 66 0.241325 3 O py
70 0.231259 3 O py 98 -0.225452 4 O px
90 -0.175030 4 O px 237 0.168833 10 N s
62 0.166213 3 O py
Vector 49 Occ=2.000000D+00 E=-3.082621D-01
MO Center= -3.4D-01, -6.1D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.222521 1 N pz 13 0.187871 1 N pz
67 -0.167774 3 O pz 236 0.156949 10 N pz
71 -0.151720 3 O pz 335 0.151660 16 N s
Vector 50 Occ=2.000000D+00 E=-2.870699D-01
MO Center= -6.8D-01, 7.2D-01, -4.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.249580 7 N py 182 0.240906 7 N py
185 -0.167473 7 N px 178 0.164817 7 N py
Vector 51 Occ=0.000000D+00 E=-8.801819D-02
MO Center= 2.2D+00, 6.6D-01, 7.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.480025 6 C s 334 0.318529 16 N pz
332 -0.305777 16 N px 286 -0.281807 13 C s
330 0.272176 16 N pz 328 -0.257356 16 N px
217 -0.217064 9 H s 363 -0.198106 17 O pz
237 0.196697 10 N s 390 0.195112 18 O px
Vector 52 Occ=0.000000D+00 E=-7.366999D-02
MO Center= -1.3D+00, -1.9D+00, -2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.560637 6 C s 130 0.556876 5 C s
43 0.478143 2 N s 237 -0.325093 10 N s
42 -0.302414 2 N pz 286 0.277490 13 C s
16 0.259567 1 N py 38 -0.260498 2 N pz
41 0.255374 2 N py 37 0.217348 2 N py
Vector 53 Occ=0.000000D+00 E=-2.999016D-02
MO Center= -2.0D+00, 1.9D+00, -8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.089934 13 C s 159 2.341556 6 C s
441 -0.905987 20 H s 43 -0.865591 2 N s
315 -0.734565 15 H s 207 -0.686173 8 H s
188 -0.681442 7 N s 335 -0.667796 16 N s
305 -0.572183 14 H s 266 -0.520691 12 H s
Vector 54 Occ=0.000000D+00 E=-4.328162D-03
MO Center= -1.2D-02, 1.4D+00, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.457002 13 C s 130 2.041128 5 C s
217 -1.621863 9 H s 315 -1.271058 15 H s
237 -1.246244 10 N s 256 -1.188006 11 H s
305 -1.121120 14 H s 441 0.961873 20 H s
14 -0.790489 1 N s 162 0.734469 6 C pz
Vector 55 Occ=0.000000D+00 E=-1.670841D-03
MO Center= -1.8D-02, 1.4D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.792028 6 C s 130 -3.271995 5 C s
315 3.055470 15 H s 286 -2.719702 13 C s
217 -2.029442 9 H s 266 1.746699 12 H s
289 1.711205 13 C pz 305 -1.318362 14 H s
207 -0.959034 8 H s 131 0.823767 5 C px
Vector 56 Occ=0.000000D+00 E= 8.614203D-03
MO Center= 2.3D-01, 1.1D+00, -8.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.357646 5 C s 286 -6.643499 13 C s
266 -2.363621 12 H s 305 2.054555 14 H s
315 1.712846 15 H s 256 -1.512882 11 H s
14 -1.451609 1 N s 126 1.301497 5 C s
207 -1.071118 8 H s 239 1.064192 10 N py
Vector 57 Occ=0.000000D+00 E= 1.822216D-02
MO Center= -1.4D+00, 6.1D-01, 8.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.644930 8 H s 159 -3.167651 6 C s
256 -1.717324 11 H s 130 1.645949 5 C s
286 1.593307 13 C s 188 -1.512672 7 N s
160 1.388934 6 C px 161 1.372363 6 C py
217 -1.201885 9 H s 335 -1.114645 16 N s
Vector 58 Occ=0.000000D+00 E= 2.698622D-02
MO Center= 3.8D-01, 1.1D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.957578 6 C s 188 -3.581338 7 N s
256 3.403314 11 H s 217 -3.308182 9 H s
130 -3.259832 5 C s 315 -2.356459 15 H s
160 2.217045 6 C px 305 2.194471 14 H s
286 -2.095802 13 C s 266 -1.906983 12 H s
Vector 59 Occ=0.000000D+00 E= 3.180437D-02
MO Center= -8.5D-01, 1.7D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.301825 13 C s 207 -4.563096 8 H s
160 -3.509660 6 C px 256 -2.759489 11 H s
217 2.715735 9 H s 266 2.481756 12 H s
130 -2.193660 5 C s 288 -2.169257 13 C py
237 -2.092044 10 N s 131 2.066107 5 C px
Vector 60 Occ=0.000000D+00 E= 3.815527D-02
MO Center= 3.4D-01, 1.0D+00, -6.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.458309 5 C s 266 -5.388806 12 H s
305 -5.316770 14 H s 315 4.346398 15 H s
256 4.024771 11 H s 159 -3.896398 6 C s
289 3.724778 13 C pz 131 -3.144756 5 C px
132 3.124127 5 C py 237 -1.999199 10 N s
Vector 61 Occ=0.000000D+00 E= 4.051895D-02
MO Center= 9.0D-01, 1.0D+00, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.668608 6 C s 286 -3.180184 13 C s
287 1.989650 13 C px 43 -1.916372 2 N s
217 -1.742310 9 H s 160 1.686097 6 C px
207 1.420483 8 H s 305 1.318453 14 H s
266 -1.294067 12 H s 289 -1.233848 13 C pz
Vector 62 Occ=0.000000D+00 E= 5.637085D-02
MO Center= -3.9D-01, -2.4D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.642915 6 C s 188 -4.241749 7 N s
286 3.352951 13 C s 130 2.240400 5 C s
162 -2.120512 6 C pz 43 -1.981733 2 N s
256 -1.957866 11 H s 160 1.529343 6 C px
315 -1.467179 15 H s 14 -1.347351 1 N s
Vector 63 Occ=0.000000D+00 E= 6.859943D-02
MO Center= -2.3D-02, 6.0D-01, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.042735 6 C s 188 -3.905923 7 N s
266 -3.898993 12 H s 130 3.827182 5 C s
162 -3.095543 6 C pz 217 2.309621 9 H s
14 -2.264557 1 N s 133 -2.260464 5 C pz
315 -2.028599 15 H s 132 1.758753 5 C py
Vector 64 Occ=0.000000D+00 E= 7.393291D-02
MO Center= -8.0D-01, 1.4D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.541317 5 C s 237 -5.205132 10 N s
315 3.944619 15 H s 14 -3.891855 1 N s
289 3.636288 13 C pz 217 -3.584598 9 H s
305 -3.392129 14 H s 286 3.145542 13 C s
159 3.027015 6 C s 422 -3.013427 19 O s
Vector 65 Occ=0.000000D+00 E= 8.420841D-02
MO Center= -2.6D-01, 3.8D-01, -1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.096214 5 C s 237 -4.846989 10 N s
207 -4.396389 8 H s 131 -4.269864 5 C px
160 -3.635593 6 C px 188 -3.457913 7 N s
266 -3.086972 12 H s 286 2.885320 13 C s
14 -2.776467 1 N s 159 2.530308 6 C s
Vector 66 Occ=0.000000D+00 E= 8.841764D-02
MO Center= -4.6D-01, 6.0D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.699578 13 C s 130 9.604862 5 C s
315 -5.975535 15 H s 188 -5.348746 7 N s
14 -4.980922 1 N s 237 -4.858936 10 N s
43 3.410379 2 N s 305 3.361279 14 H s
289 -3.163054 13 C pz 335 -2.770126 16 N s
Vector 67 Occ=0.000000D+00 E= 9.031398D-02
MO Center= 1.1D-01, 4.9D-01, 9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.316037 6 C s 130 -11.608462 5 C s
160 7.433372 6 C px 217 -5.921092 9 H s
286 5.015991 13 C s 207 4.603835 8 H s
237 -4.580454 10 N s 43 -3.977605 2 N s
188 -3.049842 7 N s 133 -2.534646 5 C pz
Vector 68 Occ=0.000000D+00 E= 9.598652D-02
MO Center= -1.5D-02, -2.5D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.988121 6 C s 335 7.988468 16 N s
130 -7.035139 5 C s 207 -4.937255 8 H s
256 -4.774169 11 H s 131 4.640356 5 C px
43 4.442497 2 N s 237 -4.064168 10 N s
305 -4.028423 14 H s 266 3.484833 12 H s
Vector 69 Occ=0.000000D+00 E= 9.946548D-02
MO Center= 4.8D-01, 6.4D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.624932 6 C s 188 -5.995377 7 N s
266 5.881092 12 H s 43 -4.452039 2 N s
237 4.141898 10 N s 286 -4.158180 13 C s
288 4.097141 13 C py 305 -3.837249 14 H s
133 3.253848 5 C pz 217 -3.069093 9 H s
Vector 70 Occ=0.000000D+00 E= 1.026781D-01
MO Center= -2.7D-01, -6.9D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.518912 1 N s 130 6.905993 5 C s
132 5.892554 5 C py 256 4.323445 11 H s
335 -4.211097 16 N s 159 -4.183106 6 C s
286 -3.903602 13 C s 72 -3.828836 3 O s
44 -3.711656 2 N px 45 -3.032324 2 N py
Vector 71 Occ=0.000000D+00 E= 1.057664D-01
MO Center= 4.3D-01, 1.3D+00, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.540619 13 C s 130 -15.621615 5 C s
14 8.460926 1 N s 159 -7.321266 6 C s
288 -5.041923 13 C py 315 -4.218745 15 H s
188 -4.120346 7 N s 132 -3.973499 5 C py
239 -3.785162 10 N py 393 -3.234304 18 O s
Vector 72 Occ=0.000000D+00 E= 1.123703D-01
MO Center= -4.0D-01, 1.2D+00, -4.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.974448 6 C s 237 13.866871 10 N s
286 -12.834170 13 C s 130 -12.046076 5 C s
335 -5.932110 16 N s 43 -5.500517 2 N s
133 -4.252823 5 C pz 162 -3.636818 6 C pz
305 3.642909 14 H s 422 -3.588471 19 O s
Vector 73 Occ=0.000000D+00 E= 1.142784D-01
MO Center= -3.1D-01, 8.8D-01, 7.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.860149 5 C s 43 8.494883 2 N s
217 -8.073429 9 H s 14 -7.671996 1 N s
162 6.376301 6 C pz 188 4.794843 7 N s
393 -2.544660 18 O s 286 2.310683 13 C s
131 -2.189015 5 C px 190 -2.145052 7 N py
Vector 74 Occ=0.000000D+00 E= 1.164102D-01
MO Center= 1.1D+00, 3.9D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.528027 5 C s 256 -6.797020 11 H s
133 5.070293 5 C pz 286 -5.013614 13 C s
159 -4.722308 6 C s 43 4.088835 2 N s
131 4.060728 5 C px 266 3.790388 12 H s
337 3.464718 16 N py 305 3.030999 14 H s
Vector 75 Occ=0.000000D+00 E= 1.214299D-01
MO Center= -8.8D-01, 2.1D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.586454 5 C s 207 -5.728800 8 H s
217 5.549549 9 H s 160 -5.003106 6 C px
188 3.901231 7 N s 315 -3.557601 15 H s
43 -2.782203 2 N s 16 -2.338624 1 N py
288 2.327056 13 C py 72 -2.217229 3 O s
Vector 76 Occ=0.000000D+00 E= 1.228171D-01
MO Center= -6.9D-01, -3.7D-02, -6.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.651493 5 C s 286 -9.299420 13 C s
207 7.454513 8 H s 160 6.690202 6 C px
266 -5.472116 12 H s 43 -4.801161 2 N s
289 -4.669451 13 C pz 237 4.068652 10 N s
15 -3.413972 1 N px 161 3.393775 6 C py
Vector 77 Occ=0.000000D+00 E= 1.297524D-01
MO Center= -4.8D-01, -2.5D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.086698 5 C s 159 -8.616588 6 C s
160 -6.435534 6 C px 237 -5.482621 10 N s
207 -5.038983 8 H s 335 5.033454 16 N s
286 4.725356 13 C s 289 4.668464 13 C pz
266 -4.634522 12 H s 101 -3.833005 4 O s
Vector 78 Occ=0.000000D+00 E= 1.322937D-01
MO Center= -1.1D-01, 5.4D-01, -8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.089565 6 C s 130 9.553861 5 C s
315 8.409331 15 H s 188 7.948338 7 N s
289 7.760786 13 C pz 266 -7.483686 12 H s
305 -6.612639 14 H s 133 -4.395016 5 C pz
43 4.058469 2 N s 131 -3.611529 5 C px
Vector 79 Occ=0.000000D+00 E= 1.375395D-01
MO Center= 4.0D-01, -3.0D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.400979 11 H s 159 -6.252573 6 C s
131 -5.351441 5 C px 132 5.135943 5 C py
188 4.800753 7 N s 305 -4.308555 14 H s
337 4.155197 16 N py 364 3.676214 17 O s
126 -3.420395 5 C s 239 -3.243969 10 N py
Vector 80 Occ=0.000000D+00 E= 1.424638D-01
MO Center= 2.1D-01, 2.3D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.057062 13 C s 188 -7.151274 7 N s
159 -5.213309 6 C s 335 -4.674409 16 N s
72 -4.242344 3 O s 256 -4.220602 11 H s
305 -4.028248 14 H s 132 -3.760009 5 C py
46 3.411971 2 N pz 237 3.343922 10 N s
Vector 81 Occ=0.000000D+00 E= 1.521411D-01
MO Center= -3.3D-01, 3.6D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.338263 6 C s 188 -14.171482 7 N s
14 -8.851179 1 N s 422 7.323135 19 O s
237 6.798392 10 N s 286 -6.187755 13 C s
266 -5.425014 12 H s 256 4.832745 11 H s
335 -4.777594 16 N s 337 4.754440 16 N py
Vector 82 Occ=0.000000D+00 E= 1.621648D-01
MO Center= -8.3D-03, -5.9D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.644782 2 N s 14 -12.199651 1 N s
44 6.480433 2 N px 159 -5.803972 6 C s
286 5.726871 13 C s 130 -5.600183 5 C s
16 5.238892 1 N py 217 3.793894 9 H s
17 3.665924 1 N pz 72 3.494911 3 O s
Vector 83 Occ=0.000000D+00 E= 1.671858D-01
MO Center= 3.1D-01, -5.5D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.107041 2 N s 14 -12.369684 1 N s
130 -12.392716 5 C s 159 8.217811 6 C s
132 -6.961146 5 C py 393 6.259576 18 O s
337 -6.075386 16 N py 364 -5.698432 17 O s
45 5.646984 2 N py 237 5.640357 10 N s
Vector 84 Occ=0.000000D+00 E= 1.699744D-01
MO Center= 1.6D-02, 9.7D-03, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.240428 5 C s 159 -14.727054 6 C s
237 -9.924186 10 N s 335 7.744919 16 N s
72 -6.609071 3 O s 101 5.646155 4 O s
46 5.462011 2 N pz 43 5.284063 2 N s
188 5.030066 7 N s 44 -4.502430 2 N px
Vector 85 Occ=0.000000D+00 E= 1.751533D-01
MO Center= -4.6D-01, 5.5D-01, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.391849 16 N s 130 -7.100471 5 C s
43 -4.686412 2 N s 101 3.658335 4 O s
14 3.017811 1 N s 188 -2.972012 7 N s
44 -2.713041 2 N px 72 -2.601479 3 O s
238 -2.501391 10 N px 239 -2.446257 10 N py
Vector 86 Occ=0.000000D+00 E= 1.782915D-01
MO Center= -8.4D-01, -1.2D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.119681 13 C s 188 -9.440320 7 N s
130 -6.497106 5 C s 155 5.797385 6 C s
288 -5.484007 13 C py 422 5.471444 19 O s
190 4.543288 7 N py 159 -4.051757 6 C s
282 3.452439 13 C s 132 -2.527325 5 C py
Vector 87 Occ=0.000000D+00 E= 1.862790D-01
MO Center= -3.4D-02, 3.2D-01, 7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.516319 10 N s 335 -9.539434 16 N s
286 -9.189080 13 C s 188 8.841348 7 N s
43 7.160404 2 N s 14 -5.799973 1 N s
130 5.305583 5 C s 282 -4.602693 13 C s
161 4.344107 6 C py 288 3.916079 13 C py
Vector 88 Occ=0.000000D+00 E= 1.971772D-01
MO Center= 6.7D-01, 1.9D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.740372 2 N s 14 -8.295298 1 N s
130 7.913973 5 C s 188 6.768507 7 N s
238 6.509818 10 N px 237 -5.542157 10 N s
126 4.698657 5 C s 217 -3.615099 9 H s
266 -3.478211 12 H s 131 -3.320475 5 C px
Vector 89 Occ=0.000000D+00 E= 2.015502D-01
MO Center= 8.4D-01, 3.8D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.464182 6 C s 130 10.006921 5 C s
43 -8.790719 2 N s 237 -8.434721 10 N s
335 8.043266 16 N s 188 -6.747571 7 N s
266 -3.898065 12 H s 162 -3.870155 6 C pz
338 -3.804785 16 N pz 286 -3.309813 13 C s
Vector 90 Occ=0.000000D+00 E= 2.062766D-01
MO Center= 1.9D-01, 1.3D-01, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.555579 13 C s 43 11.211820 2 N s
130 -11.266029 5 C s 159 -7.592714 6 C s
337 -5.487276 16 N py 288 -4.824784 13 C py
393 4.105628 18 O s 364 -3.720192 17 O s
160 -3.449770 6 C px 15 3.316597 1 N px
Vector 91 Occ=0.000000D+00 E= 2.095768D-01
MO Center= -1.1D-01, 1.4D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.731901 2 N s 130 -8.197871 5 C s
286 6.574259 13 C s 131 6.132199 5 C px
159 -4.325693 6 C s 15 4.042584 1 N px
256 -3.804428 11 H s 188 3.685525 7 N s
266 3.524153 12 H s 287 -3.043967 13 C px
Vector 92 Occ=0.000000D+00 E= 2.207887D-01
MO Center= -4.7D-01, -7.2D-02, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -11.294148 13 C s 130 10.779655 5 C s
14 -6.458592 1 N s 133 5.427778 5 C pz
337 5.428903 16 N py 288 5.262050 13 C py
335 5.128476 16 N s 237 -4.085968 10 N s
393 -3.734515 18 O s 132 3.596990 5 C py
Vector 93 Occ=0.000000D+00 E= 2.228977D-01
MO Center= -4.3D-01, 7.1D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.973443 6 C s 335 -10.693816 16 N s
188 -7.552636 7 N s 160 5.084546 6 C px
286 4.833498 13 C s 43 -4.457062 2 N s
162 -4.295228 6 C pz 15 -4.152378 1 N px
240 3.162668 10 N pz 238 3.105617 10 N px
Vector 94 Occ=0.000000D+00 E= 2.309469D-01
MO Center= -2.4D-01, 9.6D-02, 7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.907317 6 C s 43 -8.843173 2 N s
335 -8.716866 16 N s 188 -6.675361 7 N s
17 -5.173733 1 N pz 237 4.938416 10 N s
160 4.876871 6 C px 161 -4.598054 6 C py
131 4.470014 5 C px 130 4.437870 5 C s
Vector 95 Occ=0.000000D+00 E= 2.374976D-01
MO Center= 1.1D-01, -1.5D-01, -7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.251672 6 C s 286 -13.044613 13 C s
160 8.579628 6 C px 130 -5.825849 5 C s
16 -5.730315 1 N py 43 -5.190242 2 N s
289 -4.564933 13 C pz 132 4.255027 5 C py
188 -4.201647 7 N s 207 3.894876 8 H s
Vector 96 Occ=0.000000D+00 E= 2.417977D-01
MO Center= -1.8D-01, 6.8D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.243226 6 C s 130 -17.060236 5 C s
132 -5.408276 5 C py 162 -5.125613 6 C pz
43 -5.027585 2 N s 14 4.556444 1 N s
286 -4.329778 13 C s 189 4.245631 7 N px
131 4.065906 5 C px 287 3.912535 13 C px
Vector 97 Occ=0.000000D+00 E= 2.476904D-01
MO Center= -4.4D-01, -2.3D-01, 7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.369607 5 C s 335 -10.594482 16 N s
14 -8.518948 1 N s 160 5.322940 6 C px
207 4.740398 8 H s 217 -4.475351 9 H s
43 -3.517099 2 N s 131 -2.928657 5 C px
188 -2.871689 7 N s 126 2.815667 5 C s
Vector 98 Occ=0.000000D+00 E= 2.527992D-01
MO Center= 6.5D-02, -2.5D-02, 5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.569891 5 C s 159 -29.260582 6 C s
132 8.767222 5 C py 286 -7.496948 13 C s
188 6.767624 7 N s 15 -6.598058 1 N px
160 -6.265495 6 C px 43 -5.684487 2 N s
217 5.367247 9 H s 266 -4.584328 12 H s
Vector 99 Occ=0.000000D+00 E= 2.568222D-01
MO Center= -2.3D-01, -1.0D-01, 8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.511111 6 C s 335 -10.150597 16 N s
43 -7.882185 2 N s 237 5.765040 10 N s
160 5.722429 6 C px 16 -5.573252 1 N py
238 5.363949 10 N px 190 -5.244673 7 N py
422 -4.915450 19 O s 188 4.471062 7 N s
Vector 100 Occ=0.000000D+00 E= 2.625637D-01
MO Center= 4.5D-01, 9.7D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 40.029218 13 C s 159 -25.224497 6 C s
335 -12.855007 16 N s 14 9.654483 1 N s
288 -8.333299 13 C py 160 -7.341611 6 C px
289 4.651444 13 C pz 132 -4.453192 5 C py
238 3.894036 10 N px 240 3.787493 10 N pz
Vector 101 Occ=0.000000D+00 E= 2.654287D-01
MO Center= 4.0D-01, -2.0D-02, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.577652 5 C s 14 -8.269099 1 N s
188 7.664399 7 N s 337 -5.732301 16 N py
364 -4.398533 17 O s 393 3.777970 18 O s
159 3.570060 6 C s 16 -3.374004 1 N py
289 3.385041 13 C pz 256 -3.107838 11 H s
Vector 102 Occ=0.000000D+00 E= 2.710145D-01
MO Center= 4.6D-01, 6.9D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.185340 13 C s 237 -16.808333 10 N s
335 13.581056 16 N s 14 6.960634 1 N s
43 -6.595578 2 N s 289 6.093233 13 C pz
16 -5.395595 1 N py 305 -4.827955 14 H s
238 -4.292375 10 N px 159 -3.968615 6 C s
Vector 103 Occ=0.000000D+00 E= 2.783849D-01
MO Center= 4.3D-01, 1.9D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 6.145612 13 C pz 335 -6.167658 16 N s
315 4.701897 15 H s 238 3.946748 10 N px
237 -3.614010 10 N s 159 3.522400 6 C s
314 3.029514 15 H s 161 -3.000327 6 C py
207 -2.959723 8 H s 239 2.953128 10 N py
Vector 104 Occ=0.000000D+00 E= 2.821982D-01
MO Center= 4.8D-01, 2.3D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 18.736308 10 N s 335 -13.898962 16 N s
130 -13.583297 5 C s 160 8.849571 6 C px
289 7.022761 13 C pz 133 -6.844407 5 C pz
207 6.427369 8 H s 305 -5.775540 14 H s
286 -5.454839 13 C s 315 5.203897 15 H s
Vector 105 Occ=0.000000D+00 E= 2.859822D-01
MO Center= -1.9D-01, 3.9D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.167670 13 C s 130 -17.084974 5 C s
188 -7.796856 7 N s 191 7.572205 7 N pz
237 7.300894 10 N s 239 -6.724539 10 N py
422 5.493978 19 O s 16 -5.120314 1 N py
315 -5.035727 15 H s 282 4.423720 13 C s
Vector 106 Occ=0.000000D+00 E= 2.940720D-01
MO Center= -4.6D-01, -5.1D-02, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.458806 2 N s 130 -22.344646 5 C s
14 -13.083541 1 N s 335 11.980412 16 N s
132 -8.778761 5 C py 131 8.368554 5 C px
15 8.057167 1 N px 16 7.996418 1 N py
240 -6.924657 10 N pz 256 -6.070509 11 H s
Vector 107 Occ=0.000000D+00 E= 2.959294D-01
MO Center= -3.1D-01, -9.9D-02, 3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 19.840104 13 C s 14 -15.972108 1 N s
43 14.877755 2 N s 130 -10.635279 5 C s
335 -10.113462 16 N s 239 -8.072123 10 N py
237 7.506821 10 N s 160 5.235922 6 C px
422 -4.576555 19 O s 132 -4.430886 5 C py
Vector 108 Occ=0.000000D+00 E= 3.003500D-01
MO Center= 3.8D-02, 2.1D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 36.178388 16 N s 237 -29.704170 10 N s
159 -18.451661 6 C s 188 13.611788 7 N s
286 11.023790 13 C s 240 -9.464410 10 N pz
130 -8.170965 5 C s 338 -6.763005 16 N pz
336 -6.498032 16 N px 43 6.110710 2 N s
Vector 109 Occ=0.000000D+00 E= 3.109594D-01
MO Center= -1.6D-01, -2.3D-01, -6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.651154 2 N s 14 -25.691540 1 N s
130 15.387565 5 C s 188 -13.020335 7 N s
16 9.775108 1 N py 237 -9.301695 10 N s
15 8.257045 1 N px 335 -7.060506 16 N s
159 6.714130 6 C s 46 6.354443 2 N pz
Vector 110 Occ=0.000000D+00 E= 3.127580D-01
MO Center= 9.5D-01, 6.7D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 30.792086 16 N s 237 -16.550762 10 N s
130 -13.703908 5 C s 159 12.316077 6 C s
43 -12.160069 2 N s 240 -9.065433 10 N pz
14 8.110148 1 N s 336 -7.479851 16 N px
188 -6.850114 7 N s 337 -6.122978 16 N py
Vector 111 Occ=0.000000D+00 E= 3.169874D-01
MO Center= -4.5D-02, -4.4D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 10.219938 12 H s 188 -9.781729 7 N s
131 9.162790 5 C px 256 -8.869776 11 H s
133 8.391973 5 C pz 160 8.094161 6 C px
15 -7.165970 1 N px 159 6.600734 6 C s
132 -5.828222 5 C py 207 5.418131 8 H s
Vector 112 Occ=0.000000D+00 E= 3.176577D-01
MO Center= 6.7D-02, -1.9D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.116443 2 N s 14 -10.718499 1 N s
159 -9.597213 6 C s 289 7.175486 13 C pz
188 6.690000 7 N s 72 -6.392385 3 O s
15 6.357450 1 N px 132 6.185786 5 C py
46 6.125468 2 N pz 126 -6.061933 5 C s
Vector 113 Occ=0.000000D+00 E= 3.240396D-01
MO Center= 2.1D-01, -8.0D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.600410 2 N s 335 16.734547 16 N s
14 -13.596512 1 N s 237 -13.317551 10 N s
286 -8.858342 13 C s 45 6.870492 2 N py
44 6.189005 2 N px 188 6.144169 7 N s
336 -5.929401 16 N px 16 5.832525 1 N py
Vector 114 Occ=0.000000D+00 E= 3.316874D-01
MO Center= 3.6D-01, -1.6D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 15.109134 16 N s 237 -12.418625 10 N s
43 -8.833309 2 N s 289 8.123406 13 C pz
188 7.815245 7 N s 240 -7.843063 10 N pz
14 7.123688 1 N s 315 6.353914 15 H s
131 -6.176136 5 C px 266 -6.122638 12 H s
Vector 115 Occ=0.000000D+00 E= 3.340687D-01
MO Center= 9.9D-02, -2.6D-01, 3.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.452968 16 N s 43 15.767262 2 N s
14 -13.599540 1 N s 237 -9.533693 10 N s
159 -9.136298 6 C s 160 -7.883863 6 C px
188 -7.437091 7 N s 130 7.256202 5 C s
238 -7.085394 10 N px 45 6.047852 2 N py
Vector 116 Occ=0.000000D+00 E= 3.404185D-01
MO Center= 1.0D-01, -3.4D-01, 4.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.154146 7 N s 14 12.592166 1 N s
335 11.037995 16 N s 422 10.922209 19 O s
43 -10.105482 2 N s 286 -9.799166 13 C s
130 9.547226 5 C s 131 -6.410490 5 C px
191 5.697876 7 N pz 237 -5.418669 10 N s
Vector 117 Occ=0.000000D+00 E= 3.443677D-01
MO Center= -1.2D-01, -1.1D-01, 7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.809269 6 C s 188 -10.555160 7 N s
338 -7.056607 16 N pz 286 6.900409 13 C s
238 -5.339031 10 N px 14 -4.961383 1 N s
335 4.917676 16 N s 440 4.356142 20 H s
207 -3.719721 8 H s 132 -3.355337 5 C py
Vector 118 Occ=0.000000D+00 E= 3.474835D-01
MO Center= -5.0D-01, -2.6D-01, 1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.166175 2 N s 14 -12.505923 1 N s
159 11.725469 6 C s 16 10.382268 1 N py
337 7.206238 16 N py 188 -7.075990 7 N s
237 -5.757808 10 N s 101 -5.360183 4 O s
364 4.986771 17 O s 17 4.628019 1 N pz
Vector 119 Occ=0.000000D+00 E= 3.529896D-01
MO Center= -4.5D-01, -6.7D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.229930 2 N s 159 -16.165263 6 C s
101 -7.282751 4 O s 16 6.880282 1 N py
130 -6.339441 5 C s 393 -6.322324 18 O s
162 5.935406 6 C pz 337 5.753954 16 N py
335 5.713183 16 N s 17 5.419746 1 N pz
Vector 120 Occ=0.000000D+00 E= 3.605556D-01
MO Center= -6.9D-01, -2.9D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.637836 6 C s 188 -20.714306 7 N s
130 -16.995919 5 C s 237 12.778083 10 N s
43 -12.274306 2 N s 335 -8.768912 16 N s
286 8.715590 13 C s 289 -8.482974 13 C pz
72 8.416397 3 O s 126 -8.096578 5 C s
Vector 121 Occ=0.000000D+00 E= 3.643397D-01
MO Center= 5.1D-01, -1.2D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.719659 5 C s 159 -14.384171 6 C s
335 -6.921622 16 N s 237 -6.675551 10 N s
133 6.567525 5 C pz 155 -6.422043 6 C s
43 -6.098080 2 N s 188 5.877515 7 N s
14 5.487456 1 N s 160 -5.454311 6 C px
Vector 122 Occ=0.000000D+00 E= 3.720782D-01
MO Center= 9.6D-01, 3.2D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 27.673956 10 N s 335 -21.551448 16 N s
338 11.571955 16 N pz 188 -9.770604 7 N s
130 9.271770 5 C s 336 8.788641 16 N px
240 7.731645 10 N pz 238 7.267773 10 N px
159 6.699994 6 C s 393 -6.157832 18 O s
Vector 123 Occ=0.000000D+00 E= 3.785532D-01
MO Center= 9.9D-02, 5.0D-01, 8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.610917 7 N s 14 -21.078216 1 N s
43 15.510992 2 N s 422 -14.355792 19 O s
237 13.217344 10 N s 282 -11.192811 13 C s
335 -9.158577 16 N s 191 -9.006641 7 N pz
190 -8.344909 7 N py 17 6.452869 1 N pz
Vector 124 Occ=0.000000D+00 E= 3.913716D-01
MO Center= 3.3D-02, -5.4D-01, 9.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.395803 1 N s 43 -31.778733 2 N s
130 -13.903888 5 C s 286 13.238509 13 C s
16 -11.327253 1 N py 45 -10.334606 2 N py
364 -10.074476 17 O s 159 9.908270 6 C s
188 -9.777354 7 N s 17 -8.951825 1 N pz
Vector 125 Occ=0.000000D+00 E= 4.012381D-01
MO Center= 2.2D-01, -6.9D-01, 6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.514297 5 C s 43 15.254664 2 N s
286 13.663201 13 C s 101 -13.282850 4 O s
237 12.696978 10 N s 393 8.307858 18 O s
337 -8.116577 16 N py 15 -6.572399 1 N px
46 -6.381905 2 N pz 44 6.203184 2 N px
Vector 126 Occ=0.000000D+00 E= 4.086365D-01
MO Center= -7.2D-02, -3.7D-01, 7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.958487 6 C s 286 -14.261840 13 C s
188 -10.086141 7 N s 335 -9.739278 16 N s
155 7.505671 6 C s 72 7.159627 3 O s
422 6.838485 19 O s 14 -6.075772 1 N s
43 -6.013445 2 N s 101 -5.808122 4 O s
Vector 127 Occ=0.000000D+00 E= 4.247800D-01
MO Center= 1.6D-01, -5.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.798782 2 N s 14 -31.459235 1 N s
15 17.334125 1 N px 130 -14.244020 5 C s
16 12.702788 1 N py 45 11.927875 2 N py
237 -10.961901 10 N s 286 8.755777 13 C s
238 8.086740 10 N px 17 6.159770 1 N pz
Vector 128 Occ=0.000000D+00 E= 4.259500D-01
MO Center= -2.6D-01, 2.7D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 31.936340 16 N s 237 -27.228264 10 N s
159 16.596190 6 C s 286 -13.386276 13 C s
422 -13.347328 19 O s 130 10.055498 5 C s
14 9.965515 1 N s 336 -9.211574 16 N px
43 -7.400538 2 N s 17 -7.304736 1 N pz
Vector 129 Occ=0.000000D+00 E= 4.353371D-01
MO Center= -5.3D-01, 2.2D-01, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.358179 7 N s 422 -23.813168 19 O s
335 -22.840605 16 N s 14 17.735298 1 N s
43 -13.441374 2 N s 364 12.326848 17 O s
238 8.986169 10 N px 190 -8.756479 7 N py
45 -8.448665 2 N py 191 -8.064119 7 N pz
Vector 130 Occ=0.000000D+00 E= 4.552308D-01
MO Center= -1.1D-01, 7.3D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 13.362528 16 N s 188 -12.126230 7 N s
422 10.883335 19 O s 393 -9.329145 18 O s
282 7.336891 13 C s 43 5.804291 2 N s
184 -5.692129 7 N s 130 -5.636428 5 C s
286 5.608168 13 C s 101 -4.578710 4 O s
Vector 131 Occ=0.000000D+00 E= 4.711002D-01
MO Center= -6.7D-01, -9.5D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.253439 3 O s 101 -17.501337 4 O s
188 -14.062949 7 N s 44 12.252294 2 N px
46 -12.023251 2 N pz 422 10.917159 19 O s
393 -8.263386 18 O s 130 8.144353 5 C s
364 7.586630 17 O s 126 7.077426 5 C s
Vector 132 Occ=0.000000D+00 E= 4.745830D-01
MO Center= 1.2D+00, -6.3D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 19.359063 18 O s 364 -18.902356 17 O s
337 -17.435567 16 N py 286 10.910159 13 C s
130 -10.738634 5 C s 101 -10.586723 4 O s
72 9.533438 3 O s 188 7.109331 7 N s
422 -7.014663 19 O s 44 5.673729 2 N px
Vector 133 Occ=0.000000D+00 E= 4.931913D-01
MO Center= -2.4D-01, 4.6D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 16.922745 16 N s 286 -10.313402 13 C s
422 7.464093 19 O s 237 -6.973869 10 N s
43 6.307357 2 N s 155 -5.652932 6 C s
101 -5.331142 4 O s 282 -5.249421 13 C s
159 -4.944542 6 C s 240 -4.632385 10 N pz
Vector 134 Occ=0.000000D+00 E= 5.057121D-01
MO Center= 3.0D-02, 6.9D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 28.173330 13 C s 159 -23.802562 6 C s
237 -15.875585 10 N s 282 13.590102 13 C s
130 11.649685 5 C s 160 -6.608962 6 C px
72 -6.240313 3 O s 364 -5.967545 17 O s
337 -5.589364 16 N py 238 5.482656 10 N px
center of mass
--------------
x = 0.02787107 y = -0.05168321 z = 0.01997594
moments of inertia (a.u.)
------------------
1912.605825922889 -623.953688224951 -448.117843794283
-623.953688224951 2324.592222375442 -173.255020607804
-448.117843794283 -173.255020607804 3368.345930082654
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.565056 -0.346831 -0.346831 0.128607
1 0 1 0 1.670366 0.737082 0.737082 0.196202
1 0 0 1 -0.435492 -0.357557 -0.357557 0.279623
2 2 0 0 -62.185553 -515.960194 -515.960194 969.734834
2 1 1 0 -7.926602 -155.940128 -155.940128 303.953654
2 1 0 1 -4.273752 -112.670339 -112.670339 221.066926
2 0 2 0 -60.199324 -415.348976 -415.348976 770.498629
2 0 1 1 -3.854054 -43.812845 -43.812845 83.771636
2 0 0 2 -55.930586 -146.573635 -146.573635 237.216685
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.919398 -1.598924 0.359762 0.001397 0.000024 -0.000692
2 N -2.483082 -3.537278 -0.466137 -0.001799 0.000765 0.000712
3 O -4.506243 -3.824622 0.604523 0.001224 0.000004 -0.000849
4 O -1.622999 -4.872574 -2.154662 0.000628 -0.000875 -0.000779
5 C 1.179713 -1.005599 -1.382585 -0.000897 0.000796 0.000915
6 C -2.120942 0.584852 1.595716 0.000310 -0.000509 -0.000047
7 N -2.069562 2.830959 0.013366 -0.000039 0.000231 0.001220
8 H -4.046504 0.067767 2.049039 0.000452 0.000149 0.000024
9 H -1.116323 1.032404 3.337371 -0.000052 0.000327 0.000291
10 N 2.270986 1.380255 -0.631477 -0.000362 -0.001384 -0.000396
11 H 2.588823 -2.483612 -1.325437 -0.000238 -0.000150 -0.000077
12 H 0.469570 -0.804277 -3.304282 -0.000293 -0.000568 -0.000112
13 C 0.526425 3.557281 -0.629832 -0.001326 0.001607 -0.001117
14 H 1.226918 4.913662 0.735036 -0.000309 0.000297 -0.000409
15 H 0.503726 4.402008 -2.498485 0.000592 -0.000457 0.000089
16 N 4.095303 1.289007 1.323756 0.000531 0.000707 0.001598
17 O 5.049777 -0.757270 1.775931 0.000767 -0.000210 0.000365
18 O 4.642300 3.297718 2.313242 -0.000850 -0.001125 -0.000987
19 O -3.372901 2.201258 -2.300619 -0.000088 0.000287 0.000468
20 H -4.787968 3.344822 -2.315615 0.000350 0.000082 -0.000218
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.48 | 512.28 |
----------------------------------------
| WALL | 0.47 | 512.25 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -768.36743513 -1.1D-04 0.00170 0.00043 0.01595 0.04781 11553.9
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 1.38847 0.00034
2 Stretch 1 5 1.47735 -0.00170
3 Stretch 1 6 1.47223 0.00074
4 Stretch 2 3 1.22079 -0.00147
5 Stretch 2 4 1.22672 0.00130
6 Stretch 5 10 1.44411 -0.00041
7 Stretch 5 11 1.08105 -0.00006
8 Stretch 5 12 1.08935 0.00015
9 Stretch 6 7 1.45418 0.00013
10 Stretch 6 8 1.08199 -0.00046
11 Stretch 6 9 1.09002 0.00029
12 Stretch 7 13 1.46654 -0.00068
13 Stretch 7 19 1.44435 -0.00042
14 Stretch 10 13 1.47629 0.00124
15 Stretch 10 16 1.41592 0.00104
16 Stretch 13 14 1.08363 -0.00018
17 Stretch 13 15 1.08526 -0.00028
18 Stretch 16 17 1.21857 0.00058
19 Stretch 16 18 1.21977 -0.00161
20 Stretch 19 20 0.96281 -0.00022
21 Bend 1 2 3 117.94178 0.00022
22 Bend 1 2 4 115.70236 -0.00015
23 Bend 1 5 10 108.34256 0.00012
24 Bend 1 5 11 110.32878 -0.00025
25 Bend 1 5 12 110.12114 -0.00006
26 Bend 1 6 7 112.19081 -0.00002
27 Bend 1 6 8 107.86125 0.00009
28 Bend 1 6 9 109.60520 0.00007
29 Bend 2 1 5 114.12001 -0.00064
30 Bend 2 1 6 117.53724 0.00035
31 Bend 3 2 4 126.27611 -0.00008
32 Bend 5 1 6 115.79571 0.00032
33 Bend 5 10 13 115.61600 0.00021
34 Bend 5 10 16 116.35632 0.00014
35 Bend 6 7 13 111.43043 -0.00009
36 Bend 6 7 19 106.89841 0.00000
37 Bend 7 6 8 110.60844 -0.00015
38 Bend 7 6 9 107.46733 0.00007
39 Bend 7 13 10 112.41962 -0.00050
40 Bend 7 13 14 109.83645 0.00003
41 Bend 7 13 15 108.00212 0.00041
42 Bend 7 19 20 103.49540 0.00005
43 Bend 8 6 9 109.07422 -0.00005
44 Bend 10 5 11 110.42617 0.00007
45 Bend 10 5 12 108.02181 0.00019
46 Bend 10 13 14 107.65981 0.00022
47 Bend 10 13 15 109.13572 -0.00005
48 Bend 10 16 17 117.15475 0.00073
49 Bend 10 16 18 116.47207 -0.00074
50 Bend 11 5 12 109.56133 -0.00006
51 Bend 13 7 19 108.11953 -0.00017
52 Bend 13 10 16 116.90684 -0.00033
53 Bend 14 13 15 109.77133 -0.00011
54 Bend 17 16 18 126.27959 0.00000
55 Torsion 1 5 10 13 -59.00453 -0.00019
56 Torsion 1 5 10 16 83.90100 -0.00029
57 Torsion 1 6 7 13 -59.30813 0.00018
58 Torsion 1 6 7 19 58.62349 -0.00008
59 Torsion 2 1 5 10 166.45196 0.00013
60 Torsion 2 1 5 11 -72.55498 0.00014
61 Torsion 2 1 5 12 48.50907 -0.00014
62 Torsion 2 1 6 7 -108.39601 0.00037
63 Torsion 2 1 6 8 13.66557 0.00023
64 Torsion 2 1 6 9 132.30196 0.00026
65 Torsion 3 2 1 5 -166.50261 -0.00006
66 Torsion 3 2 1 6 -26.04468 0.00010
67 Torsion 4 2 1 5 16.53920 0.00006
68 Torsion 4 2 1 6 156.99714 0.00021
69 Torsion 5 1 6 7 31.41054 0.00016
70 Torsion 5 1 6 8 153.47212 0.00002
71 Torsion 5 1 6 9 -87.89149 0.00005
72 Torsion 5 10 13 7 32.28143 0.00016
73 Torsion 5 10 13 14 153.38496 0.00003
74 Torsion 5 10 13 15 -87.52220 -0.00001
75 Torsion 5 10 16 17 17.66007 0.00009
76 Torsion 5 10 16 18 -165.63394 0.00000
77 Torsion 6 1 5 10 25.28102 -0.00005
78 Torsion 6 1 5 11 146.27408 -0.00004
79 Torsion 6 1 5 12 -92.66187 -0.00032
80 Torsion 6 7 13 10 27.22865 -0.00027
81 Torsion 6 7 13 14 -92.61934 -0.00024
82 Torsion 6 7 13 15 147.68840 -0.00037
83 Torsion 6 7 19 20 117.95149 0.00027
84 Torsion 7 13 10 16 -110.41456 0.00008
85 Torsion 8 6 7 13 -179.79126 0.00019
86 Torsion 8 6 7 19 -61.85964 -0.00007
87 Torsion 9 6 7 13 61.23934 0.00030
88 Torsion 9 6 7 19 179.17097 0.00004
89 Torsion 10 13 7 19 -89.96490 -0.00012
90 Torsion 11 5 10 13 -179.93730 0.00000
91 Torsion 11 5 10 16 -37.03178 -0.00010
92 Torsion 12 5 10 13 60.26919 -0.00009
93 Torsion 12 5 10 16 -156.82528 -0.00019
94 Torsion 13 7 19 20 -121.96953 0.00007
95 Torsion 13 10 16 17 160.07974 0.00020
96 Torsion 13 10 16 18 -23.21427 0.00011
97 Torsion 14 13 7 19 150.18711 -0.00008
98 Torsion 14 13 10 16 10.68897 -0.00005
99 Torsion 15 13 7 19 30.49484 -0.00021
100 Torsion 15 13 10 16 129.78181 -0.00009
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 11555.4
Time prior to 1st pass: 11555.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3670382582 -1.69D+03 1.68D-04 3.12D-03 11748.1
d= 0,ls=0.0,diis 2 -768.3674954899 -4.57D-04 4.62D-05 8.14D-05 11940.7
d= 0,ls=0.0,diis 3 -768.3674768817 1.86D-05 2.82D-05 3.10D-04 12133.4
d= 0,ls=0.0,diis 4 -768.3675040515 -2.72D-05 1.86D-05 1.46D-05 12326.1
d= 0,ls=0.0,diis 5 -768.3675053149 -1.26D-06 9.84D-06 1.64D-06 12518.7
d= 0,ls=0.0,diis 6 -768.3675054632 -1.48D-07 7.78D-06 2.30D-07 12711.4
Total DFT energy = -768.367505463172
One electron energy = -2878.431558667263
Coulomb energy = 1285.212523300010
Exchange-Corr. energy = -96.324714727483
Nuclear repulsion energy = 921.176244631564
Numeric. integr. density = 99.999973620078
Total iterative time = 1156.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028123D+01
MO Center= -1.1D+00, 3.1D-01, 8.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565316 6 C s 147 0.452748 6 C s
Vector 14 Occ=2.000000D+00 E=-1.279387D+00
MO Center= 2.3D+00, 6.6D-01, 8.2D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404117 16 N s 356 0.254312 17 O s
385 0.251277 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265885D+00
MO Center= -1.4D+00, -2.0D+00, -2.8D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407038 2 N s 64 0.249784 3 O s
93 0.248139 4 O s
Vector 16 Occ=2.000000D+00 E=-1.119716D+00
MO Center= -1.4D+00, 1.2D+00, -7.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422374 19 O s 180 0.286824 7 N s
418 0.283213 19 O s
Vector 17 Occ=2.000000D+00 E=-1.099221D+00
MO Center= 2.4D+00, 6.8D-01, 9.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353875 18 O s 356 0.348094 17 O s
389 -0.252613 18 O s 360 0.249304 17 O s
329 -0.214727 16 N py 325 -0.152282 16 N py
Vector 18 Occ=2.000000D+00 E=-1.084220D+00
MO Center= -1.5D+00, -2.1D+00, -3.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354467 3 O s 93 -0.346259 4 O s
68 0.255541 3 O s 97 -0.250846 4 O s
36 -0.152987 2 N px
Vector 19 Occ=2.000000D+00 E=-1.036389D+00
MO Center= 2.3D-01, 2.0D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.310334 10 N s 6 0.240599 1 N s
414 -0.188393 19 O s 122 0.163447 5 C s
233 0.154052 10 N s
Vector 20 Occ=2.000000D+00 E=-9.810903D-01
MO Center= 4.1D-02, -3.1D-01, 2.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.351747 1 N s 229 -0.292877 10 N s
Vector 21 Occ=2.000000D+00 E=-9.084461D-01
MO Center= -8.1D-01, 1.0D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335664 7 N s 414 -0.258788 19 O s
418 -0.198317 19 O s 151 0.172370 6 C s
278 0.166198 13 C s 184 0.160865 7 N s
Vector 22 Occ=2.000000D+00 E=-7.913980D-01
MO Center= 7.6D-01, 8.5D-03, -9.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.324059 5 C s 327 -0.198154 16 N s
Vector 23 Occ=2.000000D+00 E=-7.860649D-01
MO Center= -3.7D-01, 4.0D-01, 2.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.305906 13 C s 151 -0.266400 6 C s
35 0.161448 2 N s
Vector 24 Occ=2.000000D+00 E=-7.151920D-01
MO Center= -1.8D-01, 5.1D-01, -6.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261509 7 N s 151 -0.186177 6 C s
278 -0.175003 13 C s
Vector 25 Occ=2.000000D+00 E=-6.618252D-01
MO Center= 2.5D-03, -4.3D-02, 2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205313 2 N s 229 0.186717 10 N s
6 -0.181405 1 N s 327 -0.170388 16 N s
64 -0.154169 3 O s
Vector 26 Occ=2.000000D+00 E=-6.152081D-01
MO Center= -2.2D-01, 5.8D-01, -5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.170585 5 C s
Vector 27 Occ=2.000000D+00 E=-6.045278D-01
MO Center= 1.0D+00, 2.6D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.170036 16 N s 385 -0.168091 18 O s
389 -0.168830 18 O s 360 -0.165882 17 O s
328 0.162585 16 N px 356 -0.154148 17 O s
Vector 28 Occ=2.000000D+00 E=-6.014852D-01
MO Center= 6.4D-01, -8.2D-02, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 -0.173775 17 O s 330 0.172497 16 N pz
389 -0.170195 18 O s 35 0.165596 2 N s
97 -0.166034 4 O s 356 -0.161758 17 O s
93 -0.153101 4 O s
Vector 29 Occ=2.000000D+00 E=-5.846337D-01
MO Center= -8.3D-02, -6.1D-02, 5.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.134760 1 N pz 231 -0.123053 10 N py
Vector 30 Occ=2.000000D+00 E=-5.792998D-01
MO Center= -3.3D-01, -1.1D+00, -6.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.171574 4 O s 38 0.164148 2 N pz
93 0.163674 4 O s 68 0.153118 3 O s
36 0.152156 2 N px
Vector 31 Occ=2.000000D+00 E=-5.691470D-01
MO Center= 4.3D-01, -1.8D-01, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.155062 16 N px
Vector 32 Occ=2.000000D+00 E=-5.569954D-01
MO Center= -2.5D-02, 2.7D-01, -6.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.135771 10 N s 37 0.132550 2 N py
415 -0.130210 19 O px
Vector 33 Occ=2.000000D+00 E=-5.424729D-01
MO Center= 3.9D-01, -4.2D-01, 1.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.181220 17 O s 329 0.173010 16 N py
97 0.168314 4 O s 389 -0.167122 18 O s
Vector 34 Occ=2.000000D+00 E=-5.275205D-01
MO Center= -4.4D-01, -6.3D-01, 4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.179290 3 O s 38 -0.162392 2 N pz
65 -0.160557 3 O px 97 -0.160756 4 O s
Vector 35 Occ=2.000000D+00 E=-5.082122D-01
MO Center= -8.4D-01, 8.0D-01, -5.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181564 19 O s 414 0.155405 19 O s
181 0.153531 7 N px
Vector 36 Occ=2.000000D+00 E=-4.860279D-01
MO Center= -5.6D-01, -1.4D-01, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177883 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.747323D-01
MO Center= -1.0D-01, 5.3D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.174733 19 O py 123 -0.157332 5 C px
418 -0.152676 19 O s
Vector 38 Occ=2.000000D+00 E=-4.623794D-01
MO Center= -7.3D-02, 1.2D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.205324 13 C pz 313 -0.179357 15 H s
285 0.155045 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.550203D-01
MO Center= 2.4D-01, 2.1D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.166492 5 C py 254 -0.156447 11 H s
Vector 40 Occ=2.000000D+00 E=-4.431272D-01
MO Center= -8.1D-01, 5.4D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.218320 6 C px 205 -0.187642 8 H s
156 0.172811 6 C px 148 0.156592 6 C px
Vector 41 Occ=2.000000D+00 E=-3.766340D-01
MO Center= 5.6D-01, 1.4D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.174357 17 O pz 229 0.172411 10 N s
230 0.154692 10 N px 363 0.153649 17 O pz
234 0.152468 10 N px
Vector 42 Occ=2.000000D+00 E=-3.590725D-01
MO Center= 8.1D-01, -3.2D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.219258 10 N s 14 -0.170430 1 N s
386 0.161075 18 O px 357 0.156462 17 O px
Vector 43 Occ=2.000000D+00 E=-3.522289D-01
MO Center= -1.0D+00, 1.1D+00, -7.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.260462 19 O py 420 0.250469 19 O py
415 0.210118 19 O px 419 0.195727 19 O px
417 -0.187542 19 O pz 412 0.180689 19 O py
421 -0.180699 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.482343D-01
MO Center= 2.1D+00, 6.4D-01, 8.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.239928 18 O pz 43 0.224328 2 N s
359 0.221010 17 O pz 392 -0.217201 18 O pz
357 -0.201989 17 O px 363 0.198494 17 O pz
237 -0.184985 10 N s 361 -0.183597 17 O px
286 -0.173085 13 C s 386 0.167610 18 O px
Vector 45 Occ=2.000000D+00 E=-3.345152D-01
MO Center= -1.2D+00, -1.9D+00, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.204251 4 O pz 66 0.201755 3 O py
67 -0.187107 3 O pz 70 0.184079 3 O py
100 0.182527 4 O pz 94 0.173318 4 O px
159 0.171899 6 C s 71 -0.166520 3 O pz
335 0.166966 16 N s 98 0.156710 4 O px
Vector 46 Occ=2.000000D+00 E=-3.326112D-01
MO Center= -2.8D-01, -5.8D-01, 9.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.181158 4 O py 386 -0.179808 18 O px
390 -0.172166 18 O px 99 0.157626 4 O py
Vector 47 Occ=2.000000D+00 E=-3.243351D-01
MO Center= 1.6D+00, 2.6D-01, 6.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.188081 17 O px 357 0.185557 17 O px
359 0.182115 17 O pz 363 0.176315 17 O pz
387 0.171976 18 O py 358 0.166655 17 O py
237 0.164959 10 N s
Vector 48 Occ=2.000000D+00 E=-3.174027D-01
MO Center= -1.0D+00, -1.6D+00, -3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.244849 4 O px 66 0.242270 3 O py
70 0.232160 3 O py 98 -0.220055 4 O px
90 -0.170943 4 O px 62 0.166902 3 O py
237 0.163909 10 N s
Vector 49 Occ=2.000000D+00 E=-3.080572D-01
MO Center= -3.7D-01, -6.3D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.221171 1 N pz 13 0.186061 1 N pz
67 -0.170184 3 O pz 236 0.156094 10 N pz
71 -0.153796 3 O pz 335 0.154414 16 N s
Vector 50 Occ=2.000000D+00 E=-2.872992D-01
MO Center= -6.8D-01, 7.1D-01, -4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.249059 7 N py 182 0.240545 7 N py
185 -0.167469 7 N px 178 0.164546 7 N py
Vector 51 Occ=0.000000D+00 E=-8.808438D-02
MO Center= 2.2D+00, 6.6D-01, 7.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.479465 6 C s 334 0.319565 16 N pz
332 -0.305443 16 N px 286 -0.277838 13 C s
330 0.273081 16 N pz 328 -0.257115 16 N px
217 -0.213384 9 H s 363 -0.198995 17 O pz
390 0.194774 18 O px 237 0.192379 10 N s
Vector 52 Occ=0.000000D+00 E=-7.367608D-02
MO Center= -1.3D+00, -1.9D+00, -2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.550858 5 C s 159 -0.545233 6 C s
43 0.476338 2 N s 237 -0.320424 10 N s
42 -0.298484 2 N pz 286 0.276887 13 C s
16 0.260104 1 N py 38 -0.257666 2 N pz
41 0.255478 2 N py 37 0.217176 2 N py
Vector 53 Occ=0.000000D+00 E=-3.010140D-02
MO Center= -2.0D+00, 1.9D+00, -8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.067855 13 C s 159 2.346903 6 C s
441 -0.904307 20 H s 43 -0.867196 2 N s
315 -0.728810 15 H s 207 -0.691159 8 H s
188 -0.666776 7 N s 335 -0.655395 16 N s
305 -0.569196 14 H s 266 -0.518217 12 H s
Vector 54 Occ=0.000000D+00 E=-4.432082D-03
MO Center= -1.6D-02, 1.4D+00, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.492233 13 C s 130 1.978573 5 C s
217 -1.609966 9 H s 315 -1.302317 15 H s
237 -1.236009 10 N s 256 -1.188537 11 H s
305 -1.112015 14 H s 441 0.961328 20 H s
14 -0.797276 1 N s 162 0.723779 6 C pz
Vector 55 Occ=0.000000D+00 E=-1.634310D-03
MO Center= -2.0D-02, 1.4D+00, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.746001 6 C s 130 -3.267053 5 C s
315 3.046890 15 H s 286 -2.655355 13 C s
217 -2.030181 9 H s 266 1.750315 12 H s
289 1.725305 13 C pz 305 -1.337686 14 H s
207 -0.965183 8 H s 131 0.820032 5 C px
Vector 56 Occ=0.000000D+00 E= 8.587369D-03
MO Center= 2.5D-01, 1.1D+00, -8.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.436442 5 C s 286 -6.642501 13 C s
266 -2.353923 12 H s 305 2.016948 14 H s
315 1.744716 15 H s 256 -1.540590 11 H s
14 -1.458597 1 N s 126 1.319658 5 C s
239 1.077749 10 N py 207 -1.060903 8 H s
Vector 57 Occ=0.000000D+00 E= 1.805798D-02
MO Center= -1.4D+00, 6.3D-01, 8.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.649906 8 H s 159 -3.011850 6 C s
256 -1.654303 11 H s 286 1.604649 13 C s
188 -1.571667 7 N s 130 1.526235 5 C s
160 1.422821 6 C px 161 1.374809 6 C py
217 -1.231947 9 H s 335 -1.122108 16 N s
Vector 58 Occ=0.000000D+00 E= 2.695411D-02
MO Center= 4.0D-01, 9.6D-02, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.920086 6 C s 188 -3.518828 7 N s
256 3.486968 11 H s 217 -3.296500 9 H s
130 -3.042258 5 C s 315 -2.301302 15 H s
160 2.189786 6 C px 286 -2.197766 13 C s
305 2.166893 14 H s 266 -2.012778 12 H s
Vector 59 Occ=0.000000D+00 E= 3.179815D-02
MO Center= -8.5D-01, 1.7D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.272057 13 C s 207 -4.496465 8 H s
160 -3.419660 6 C px 256 -2.767774 11 H s
217 2.622392 9 H s 266 2.507105 12 H s
130 -2.320592 5 C s 288 -2.183049 13 C py
131 2.098154 5 C px 237 -2.006937 10 N s
Vector 60 Occ=0.000000D+00 E= 3.820091D-02
MO Center= 3.2D-01, 1.1D+00, -6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.531822 5 C s 266 -5.323526 12 H s
305 -5.347349 14 H s 315 4.345014 15 H s
159 -4.110971 6 C s 256 3.951045 11 H s
289 3.755121 13 C pz 131 -3.130624 5 C px
132 3.092675 5 C py 237 -2.083929 10 N s
Vector 61 Occ=0.000000D+00 E= 4.047429D-02
MO Center= 9.0D-01, 1.0D+00, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.678489 6 C s 286 -3.183438 13 C s
287 1.990020 13 C px 43 -1.920629 2 N s
217 -1.731139 9 H s 160 1.672533 6 C px
207 1.407090 8 H s 266 -1.384281 12 H s
305 1.271596 14 H s 130 1.217218 5 C s
Vector 62 Occ=0.000000D+00 E= 5.616073D-02
MO Center= -4.1D-01, -2.4D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.790346 6 C s 188 -4.199620 7 N s
286 3.338557 13 C s 162 -2.162893 6 C pz
130 2.076178 5 C s 43 -1.992649 2 N s
256 -1.972062 11 H s 160 1.547129 6 C px
315 -1.488916 15 H s 14 -1.360447 1 N s
Vector 63 Occ=0.000000D+00 E= 6.880856D-02
MO Center= -8.1D-02, 6.1D-01, -5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.093337 6 C s 130 4.067910 5 C s
266 -3.935167 12 H s 188 -3.884329 7 N s
162 -3.048289 6 C pz 14 -2.373917 1 N s
133 -2.248262 5 C pz 217 2.205554 9 H s
315 -1.880036 15 H s 132 1.786274 5 C py
Vector 64 Occ=0.000000D+00 E= 7.378749D-02
MO Center= -7.5D-01, 1.4D+00, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.303226 5 C s 237 -5.314701 10 N s
315 3.980848 15 H s 14 -3.887147 1 N s
217 -3.695023 9 H s 289 3.664483 13 C pz
305 -3.359030 14 H s 286 3.236880 13 C s
422 -2.992251 19 O s 159 2.914891 6 C s
Vector 65 Occ=0.000000D+00 E= 8.420129D-02
MO Center= -2.6D-01, 4.0D-01, -3.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.598121 5 C s 237 -4.904499 10 N s
207 -4.403808 8 H s 131 -4.187745 5 C px
160 -3.586667 6 C px 188 -3.473740 7 N s
266 -3.014559 12 H s 159 2.896276 6 C s
286 2.896401 13 C s 14 -2.646277 1 N s
Vector 66 Occ=0.000000D+00 E= 8.860521D-02
MO Center= -4.6D-01, 6.0D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.118878 5 C s 286 9.466978 13 C s
315 -5.948981 15 H s 188 -5.324192 7 N s
14 -5.029557 1 N s 237 -4.826071 10 N s
43 3.421557 2 N s 305 3.385489 14 H s
289 -3.199688 13 C pz 335 -2.758598 16 N s
Vector 67 Occ=0.000000D+00 E= 9.023456D-02
MO Center= 1.2D-01, 4.8D-01, 9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.143756 6 C s 130 -11.504667 5 C s
160 7.448678 6 C px 217 -5.913325 9 H s
286 5.133262 13 C s 237 -4.727487 10 N s
207 4.623346 8 H s 43 -3.830920 2 N s
188 -2.999182 7 N s 133 -2.605560 5 C pz
Vector 68 Occ=0.000000D+00 E= 9.606691D-02
MO Center= 1.5D-03, -2.7D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.005697 16 N s 159 7.869052 6 C s
130 -6.765599 5 C s 207 -4.939784 8 H s
256 -4.851019 11 H s 131 4.677167 5 C px
43 4.451338 2 N s 237 -4.206436 10 N s
305 -3.985985 14 H s 266 3.482432 12 H s
Vector 69 Occ=0.000000D+00 E= 9.943579D-02
MO Center= 4.9D-01, 6.7D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.793992 6 C s 188 -6.029648 7 N s
266 5.835309 12 H s 43 -4.369670 2 N s
286 -4.171135 13 C s 288 4.106361 13 C py
305 -3.918418 14 H s 237 3.893565 10 N s
133 3.208339 5 C pz 217 -3.152033 9 H s
Vector 70 Occ=0.000000D+00 E= 1.025859D-01
MO Center= -2.8D-01, -7.2D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.662643 1 N s 130 6.329869 5 C s
132 5.784568 5 C py 256 4.410944 11 H s
159 -4.291232 6 C s 335 -4.245170 16 N s
72 -3.764674 3 O s 44 -3.656566 2 N px
286 -3.178135 13 C s 45 -3.051157 2 N py
Vector 71 Occ=0.000000D+00 E= 1.057191D-01
MO Center= 4.4D-01, 1.3D+00, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.602113 13 C s 130 -16.006875 5 C s
14 8.291802 1 N s 159 -6.911244 6 C s
288 -4.985191 13 C py 315 -4.323813 15 H s
188 -4.194050 7 N s 132 -4.149559 5 C py
239 -3.848067 10 N py 393 -3.231438 18 O s
Vector 72 Occ=0.000000D+00 E= 1.124180D-01
MO Center= -5.2D-01, 1.2D+00, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.120583 6 C s 237 13.524683 10 N s
130 -12.797447 5 C s 286 -12.730265 13 C s
43 -6.456182 2 N s 335 -5.674928 16 N s
133 -4.329812 5 C pz 162 -4.224512 6 C pz
422 -3.508599 19 O s 305 3.473608 14 H s
Vector 73 Occ=0.000000D+00 E= 1.143235D-01
MO Center= -2.4D-01, 8.8D-01, 9.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.369850 9 H s 43 -7.804891 2 N s
14 7.501554 1 N s 130 -7.456820 5 C s
162 -5.938675 6 C pz 159 -4.610472 6 C s
188 -4.563288 7 N s 393 2.543870 18 O s
131 2.391144 5 C px 15 -2.039152 1 N px
Vector 74 Occ=0.000000D+00 E= 1.164830D-01
MO Center= 1.1D+00, 4.0D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.711877 5 C s 256 -6.757199 11 H s
286 -5.266092 13 C s 133 4.899710 5 C pz
159 -4.418674 6 C s 43 3.964684 2 N s
131 3.937358 5 C px 266 3.560734 12 H s
337 3.492937 16 N py 305 3.124531 14 H s
Vector 75 Occ=0.000000D+00 E= 1.214060D-01
MO Center= -8.9D-01, 2.0D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.497853 5 C s 207 -5.910898 8 H s
217 5.523054 9 H s 160 -5.235794 6 C px
188 3.845285 7 N s 315 -3.502243 15 H s
43 -2.687724 2 N s 286 2.536266 13 C s
16 -2.290247 1 N py 288 2.157349 13 C py
Vector 76 Occ=0.000000D+00 E= 1.227267D-01
MO Center= -6.1D-01, -5.0D-02, -7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.944800 5 C s 286 -9.066030 13 C s
207 7.060801 8 H s 160 6.289929 6 C px
266 -5.714999 12 H s 43 -4.754905 2 N s
289 -4.420464 13 C pz 237 3.778635 10 N s
288 3.481556 13 C py 15 -3.418035 1 N px
Vector 77 Occ=0.000000D+00 E= 1.296836D-01
MO Center= -5.2D-01, -2.0D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.372050 5 C s 159 -8.933877 6 C s
160 -6.673398 6 C px 237 -5.769759 10 N s
286 5.271915 13 C s 207 -5.225756 8 H s
335 5.173330 16 N s 289 4.853106 13 C pz
266 -4.330029 12 H s 315 3.758884 15 H s
Vector 78 Occ=0.000000D+00 E= 1.321801D-01
MO Center= -9.5D-02, 5.1D-01, -8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.227327 6 C s 130 9.793428 5 C s
315 8.332541 15 H s 188 7.926090 7 N s
289 7.711994 13 C pz 266 -7.477391 12 H s
305 -6.548108 14 H s 133 -4.344082 5 C pz
43 4.218537 2 N s 131 -3.549583 5 C px
Vector 79 Occ=0.000000D+00 E= 1.375139D-01
MO Center= 3.7D-01, -2.6D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.260334 11 H s 159 6.731958 6 C s
131 5.373925 5 C px 132 -5.033505 5 C py
188 -4.765804 7 N s 305 4.503688 14 H s
337 -4.084329 16 N py 364 -3.580550 17 O s
126 3.413452 5 C s 239 3.264823 10 N py
Vector 80 Occ=0.000000D+00 E= 1.423078D-01
MO Center= 2.3D-01, 2.0D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.165263 13 C s 188 -6.852077 7 N s
159 -5.324305 6 C s 335 -4.673954 16 N s
256 -4.439072 11 H s 72 -4.338390 3 O s
132 -3.973935 5 C py 305 -3.927127 14 H s
237 3.448477 10 N s 46 3.415312 2 N pz
Vector 81 Occ=0.000000D+00 E= 1.521504D-01
MO Center= -3.4D-01, 3.6D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.214719 7 N s 159 13.763785 6 C s
14 -8.879840 1 N s 422 7.367921 19 O s
237 6.469198 10 N s 286 -5.741629 13 C s
266 -5.387058 12 H s 337 4.834924 16 N py
256 4.762476 11 H s 335 -4.546366 16 N s
Vector 82 Occ=0.000000D+00 E= 1.622964D-01
MO Center= -1.9D-02, -6.5D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.628502 2 N s 14 -12.147594 1 N s
44 6.450000 2 N px 159 -6.003793 6 C s
286 5.864515 13 C s 130 -5.481378 5 C s
16 5.284495 1 N py 217 3.692045 9 H s
17 3.620483 1 N pz 72 3.513352 3 O s
Vector 83 Occ=0.000000D+00 E= 1.671848D-01
MO Center= 2.8D-01, -7.7D-02, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.319472 2 N s 14 -12.427688 1 N s
130 -12.010704 5 C s 159 7.849704 6 C s
132 -6.858657 5 C py 393 6.075853 18 O s
337 -5.917379 16 N py 45 5.712259 2 N py
46 5.723095 2 N pz 237 5.609987 10 N s
Vector 84 Occ=0.000000D+00 E= 1.700160D-01
MO Center= 7.5D-02, -4.7D-03, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.053844 5 C s 159 -14.659475 6 C s
237 -10.251720 10 N s 335 8.537817 16 N s
72 -6.592749 3 O s 101 5.721428 4 O s
46 5.392893 2 N pz 188 5.092013 7 N s
44 -4.600725 2 N px 337 4.542827 16 N py
Vector 85 Occ=0.000000D+00 E= 1.753020D-01
MO Center= -4.8D-01, 5.9D-01, 1.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.916166 5 C s 335 -7.801019 16 N s
43 5.113258 2 N s 101 -3.235618 4 O s
14 -3.149550 1 N s 188 3.077767 7 N s
238 2.502026 10 N px 239 2.412107 10 N py
44 2.331371 2 N px 132 2.306892 5 C py
Vector 86 Occ=0.000000D+00 E= 1.779925D-01
MO Center= -8.3D-01, -1.1D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.263698 13 C s 188 -9.509222 7 N s
130 -6.518076 5 C s 155 5.792915 6 C s
288 -5.524808 13 C py 422 5.539930 19 O s
190 4.561234 7 N py 159 -4.357984 6 C s
282 3.520772 13 C s 132 -2.544741 5 C py
Vector 87 Occ=0.000000D+00 E= 1.864191D-01
MO Center= -1.8D-02, 3.2D-01, 6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.601110 10 N s 335 -9.419237 16 N s
286 -9.117355 13 C s 188 8.791712 7 N s
43 7.190825 2 N s 14 -5.536837 1 N s
130 4.954268 5 C s 282 -4.646665 13 C s
161 4.306137 6 C py 288 3.874866 13 C py
Vector 88 Occ=0.000000D+00 E= 1.970949D-01
MO Center= 6.6D-01, 1.9D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.979577 2 N s 14 -8.471245 1 N s
130 8.038761 5 C s 188 7.037999 7 N s
238 6.478057 10 N px 237 -5.213521 10 N s
126 4.591235 5 C s 217 -3.649129 9 H s
266 -3.413619 12 H s 131 -3.327169 5 C px
Vector 89 Occ=0.000000D+00 E= 2.014970D-01
MO Center= 8.5D-01, 3.9D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.235802 6 C s 130 9.806612 5 C s
237 -8.697913 10 N s 43 -8.317664 2 N s
335 8.147403 16 N s 188 -6.628400 7 N s
266 -4.012845 12 H s 162 -3.783906 6 C pz
338 -3.798988 16 N pz 315 3.105480 15 H s
Vector 90 Occ=0.000000D+00 E= 2.065114D-01
MO Center= 1.7D-01, 1.5D-01, 7.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.720577 13 C s 43 11.851463 2 N s
130 -11.296324 5 C s 159 -7.976104 6 C s
337 -5.445490 16 N py 288 -4.831344 13 C py
393 4.128838 18 O s 364 -3.619028 17 O s
160 -3.572218 6 C px 15 3.463606 1 N px
Vector 91 Occ=0.000000D+00 E= 2.092993D-01
MO Center= -7.6D-02, 1.5D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.853922 2 N s 130 -7.571078 5 C s
286 6.146910 13 C s 131 6.052438 5 C px
159 -3.846037 6 C s 256 -3.809746 11 H s
15 3.783112 1 N px 188 3.764515 7 N s
266 3.420257 12 H s 287 -3.048707 13 C px
Vector 92 Occ=0.000000D+00 E= 2.206395D-01
MO Center= -4.0D-01, 9.8D-02, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.663287 13 C s 130 -10.576901 5 C s
335 -6.412842 16 N s 14 6.261738 1 N s
337 -5.671453 16 N py 288 -5.386318 13 C py
133 -5.350919 5 C pz 393 4.078998 18 O s
160 4.018330 6 C px 207 3.783176 8 H s
Vector 93 Occ=0.000000D+00 E= 2.227651D-01
MO Center= -4.9D-01, 5.4D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.294238 6 C s 335 -9.692834 16 N s
188 -7.486516 7 N s 160 4.661863 6 C px
162 -4.563337 6 C pz 43 -4.401318 2 N s
15 -4.262811 1 N px 286 3.489067 13 C s
237 -3.019275 10 N s 282 3.008866 13 C s
Vector 94 Occ=0.000000D+00 E= 2.309960D-01
MO Center= -2.7D-01, 9.2D-02, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.438018 6 C s 43 8.724568 2 N s
335 8.637608 16 N s 188 6.525966 7 N s
17 5.054619 1 N pz 160 -4.825611 6 C px
237 -4.764738 10 N s 161 4.605445 6 C py
130 -4.397498 5 C s 131 -4.383643 5 C px
Vector 95 Occ=0.000000D+00 E= 2.374132D-01
MO Center= 1.4D-01, -1.5D-01, -8.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.010781 6 C s 286 -13.348755 13 C s
160 8.526591 6 C px 16 -5.737866 1 N py
43 -5.380315 2 N s 130 -5.343548 5 C s
289 -4.565170 13 C pz 132 4.427649 5 C py
188 -4.185799 7 N s 207 3.879075 8 H s
Vector 96 Occ=0.000000D+00 E= 2.417989D-01
MO Center= -2.1D-01, 6.9D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.546393 6 C s 130 -16.612683 5 C s
132 -5.363123 5 C py 43 -5.076865 2 N s
162 -4.988379 6 C pz 286 -4.728488 13 C s
189 4.188768 7 N px 14 4.149526 1 N s
131 3.938770 5 C px 287 3.929132 13 C px
Vector 97 Occ=0.000000D+00 E= 2.474805D-01
MO Center= -4.1D-01, -2.1D-01, 8.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.928357 5 C s 335 -9.946037 16 N s
14 -9.144392 1 N s 160 5.534333 6 C px
207 4.824973 8 H s 217 -4.762063 9 H s
131 -3.171690 5 C px 43 -3.091626 2 N s
188 -2.859992 7 N s 126 2.837561 5 C s
Vector 98 Occ=0.000000D+00 E= 2.527382D-01
MO Center= 7.4D-02, -1.7D-03, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.902256 5 C s 159 -29.190838 6 C s
132 8.727339 5 C py 286 -8.216633 13 C s
188 6.838636 7 N s 15 -6.694530 1 N px
160 -6.244420 6 C px 217 5.352806 9 H s
43 -5.257591 2 N s 266 -4.604334 12 H s
Vector 99 Occ=0.000000D+00 E= 2.567471D-01
MO Center= -2.4D-01, -1.6D-01, 6.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.611641 6 C s 335 -9.878458 16 N s
43 -7.716406 2 N s 16 -5.494644 1 N py
160 5.470970 6 C px 190 -5.294904 7 N py
238 5.299389 10 N px 237 5.109531 10 N s
422 -4.932847 19 O s 188 4.695827 7 N s
Vector 100 Occ=0.000000D+00 E= 2.627048D-01
MO Center= 3.8D-01, 9.6D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 39.933222 13 C s 159 -25.646533 6 C s
335 -13.521079 16 N s 14 10.372480 1 N s
288 -8.360961 13 C py 160 -7.009430 6 C px
289 4.416301 13 C pz 132 -4.336062 5 C py
238 4.065660 10 N px 240 3.973795 10 N pz
Vector 101 Occ=0.000000D+00 E= 2.653135D-01
MO Center= 4.3D-01, -4.4D-02, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.982506 5 C s 14 -7.568058 1 N s
188 7.248414 7 N s 337 -5.677547 16 N py
364 -4.374167 17 O s 289 3.716580 13 C pz
393 3.659716 18 O s 256 -3.341235 11 H s
16 -3.311369 1 N py 207 -3.091473 8 H s
Vector 102 Occ=0.000000D+00 E= 2.707537D-01
MO Center= 4.6D-01, 6.8D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.633857 13 C s 237 -16.582881 10 N s
335 13.447543 16 N s 14 7.092193 1 N s
43 -6.510149 2 N s 289 5.957498 13 C pz
16 -5.239135 1 N py 305 -4.745264 14 H s
159 -4.531992 6 C s 238 -4.291539 10 N px
Vector 103 Occ=0.000000D+00 E= 2.785283D-01
MO Center= 4.6D-01, 2.1D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.783716 16 N s 289 -6.104961 13 C pz
315 -4.643066 15 H s 238 -4.088294 10 N px
159 -3.604974 6 C s 161 3.037109 6 C py
314 -2.988366 15 H s 239 -2.871918 10 N py
337 2.821575 16 N py 207 2.796418 8 H s
Vector 104 Occ=0.000000D+00 E= 2.819037D-01
MO Center= 4.6D-01, 1.8D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.427936 10 N s 130 -14.681814 5 C s
335 -13.852921 16 N s 160 8.953157 6 C px
133 -7.049877 5 C pz 289 6.606450 13 C pz
207 6.424305 8 H s 305 -5.574549 14 H s
315 4.797632 15 H s 336 4.761825 16 N px
Vector 105 Occ=0.000000D+00 E= 2.856319D-01
MO Center= -2.0D-01, 4.4D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.402059 13 C s 130 -15.184894 5 C s
191 7.722508 7 N pz 188 -7.501896 7 N s
239 -6.888081 10 N py 237 6.533290 10 N s
422 5.640614 19 O s 315 -5.475479 15 H s
16 -5.099928 1 N py 289 -4.858752 13 C pz
Vector 106 Occ=0.000000D+00 E= 2.939775D-01
MO Center= -4.8D-01, -1.1D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.213283 2 N s 130 -22.403281 5 C s
14 -14.034823 1 N s 335 9.676797 16 N s
132 -8.805990 5 C py 131 8.374574 5 C px
16 8.201870 1 N py 15 8.090396 1 N px
240 -6.393073 10 N pz 256 -6.033533 11 H s
Vector 107 Occ=0.000000D+00 E= 2.955685D-01
MO Center= -2.9D-01, -7.4D-02, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 19.695134 13 C s 14 -15.246230 1 N s
43 13.336659 2 N s 335 -12.053374 16 N s
130 -9.591573 5 C s 237 8.625653 10 N s
239 -8.064014 10 N py 160 5.130506 6 C px
422 -4.392928 19 O s 288 -4.355168 13 C py
Vector 108 Occ=0.000000D+00 E= 3.006767D-01
MO Center= -1.6D-05, 2.0D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 35.711556 16 N s 237 -29.604361 10 N s
159 -18.407798 6 C s 188 13.437319 7 N s
286 11.573602 13 C s 240 -9.502515 10 N pz
43 8.385284 2 N s 130 -8.268652 5 C s
338 -6.672579 16 N pz 336 -6.376926 16 N px
Vector 109 Occ=0.000000D+00 E= 3.106242D-01
MO Center= -1.5D-01, -2.2D-01, -3.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.791652 2 N s 14 -25.912483 1 N s
130 15.457146 5 C s 188 -13.700707 7 N s
16 9.878027 1 N py 237 -9.621179 10 N s
15 8.054561 1 N px 159 7.241611 6 C s
335 -6.599850 16 N s 239 6.482036 10 N py
Vector 110 Occ=0.000000D+00 E= 3.127684D-01
MO Center= 9.4D-01, 6.2D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 30.601636 16 N s 237 -15.968074 10 N s
130 -14.742885 5 C s 43 -12.767021 2 N s
159 11.862115 6 C s 240 -9.063149 10 N pz
14 8.812842 1 N s 336 -7.462397 16 N px
188 -6.265676 7 N s 364 -6.017038 17 O s
Vector 111 Occ=0.000000D+00 E= 3.169545D-01
MO Center= 1.2D-02, -4.9D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.352642 7 N s 266 -9.715577 12 H s
131 -9.324028 5 C px 256 9.357222 11 H s
160 -8.736185 6 C px 159 -8.185296 6 C s
15 7.844669 1 N px 133 -7.609036 5 C pz
132 6.702863 5 C py 207 -5.790528 8 H s
Vector 112 Occ=0.000000D+00 E= 3.176570D-01
MO Center= 2.7D-02, -9.9D-02, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.510944 2 N s 14 -9.695072 1 N s
159 -8.442961 6 C s 289 7.179349 13 C pz
72 -6.306449 3 O s 126 -6.121510 5 C s
46 5.936044 2 N pz 16 5.481080 1 N py
132 5.222474 5 C py 15 4.998677 1 N px
Vector 113 Occ=0.000000D+00 E= 3.236821D-01
MO Center= 1.9D-01, -8.1D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.849256 2 N s 335 16.591416 16 N s
14 -13.649154 1 N s 237 -13.086247 10 N s
286 -9.017391 13 C s 45 6.906935 2 N py
44 6.088461 2 N px 188 6.013723 7 N s
16 5.909590 1 N py 336 -5.822295 16 N px
Vector 114 Occ=0.000000D+00 E= 3.315005D-01
MO Center= 3.1D-01, -6.9D-02, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.526304 16 N s 237 -13.690903 10 N s
289 8.583305 13 C pz 240 -8.426238 10 N pz
188 6.873664 7 N s 43 -6.562607 2 N s
315 6.523617 15 H s 131 -6.024701 5 C px
266 -5.886893 12 H s 133 -5.380073 5 C pz
Vector 115 Occ=0.000000D+00 E= 3.339789D-01
MO Center= 2.0D-01, -3.0D-01, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.313437 16 N s 43 15.197257 2 N s
14 -13.098727 1 N s 159 -8.975052 6 C s
188 -8.221137 7 N s 160 -7.937100 6 C px
237 -7.959063 10 N s 238 -7.111988 10 N px
130 6.606071 5 C s 45 5.788884 2 N py
Vector 116 Occ=0.000000D+00 E= 3.404639D-01
MO Center= 1.2D-01, -3.4D-01, -2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.260299 7 N s 14 12.471964 1 N s
335 11.018588 16 N s 422 10.975349 19 O s
43 -9.525406 2 N s 130 9.474982 5 C s
286 -9.450687 13 C s 131 -6.414826 5 C px
237 -5.811481 10 N s 191 5.748587 7 N pz
Vector 117 Occ=0.000000D+00 E= 3.442714D-01
MO Center= -1.3D-01, -9.9D-02, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.376822 7 N s 159 10.236215 6 C s
338 -7.092120 16 N pz 286 6.343973 13 C s
238 -5.331232 10 N px 335 5.264096 16 N s
440 4.279761 20 H s 14 -3.834968 1 N s
132 -3.506736 5 C py 155 3.470008 6 C s
Vector 118 Occ=0.000000D+00 E= 3.476220D-01
MO Center= -4.5D-01, -2.3D-01, 3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.921550 2 N s 159 12.987940 6 C s
14 -12.821177 1 N s 16 9.998609 1 N py
188 -8.154875 7 N s 337 7.075169 16 N py
237 -5.603253 10 N s 101 -5.362241 4 O s
364 4.917739 17 O s 286 4.487004 13 C s
Vector 119 Occ=0.000000D+00 E= 3.529412D-01
MO Center= -4.3D-01, -6.9D-01, 8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.049462 2 N s 159 -16.269808 6 C s
101 -7.271381 4 O s 16 7.069637 1 N py
393 -6.309849 18 O s 337 5.938441 16 N py
162 5.788126 6 C pz 17 5.628992 1 N pz
130 -5.608253 5 C s 188 5.253289 7 N s
Vector 120 Occ=0.000000D+00 E= 3.605301D-01
MO Center= -6.5D-01, -2.5D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.187641 6 C s 188 -21.128304 7 N s
130 -16.525994 5 C s 43 -13.247815 2 N s
237 12.847764 10 N s 335 -8.905304 16 N s
286 8.749237 13 C s 289 -8.493553 13 C pz
72 8.127643 3 O s 126 -7.986570 5 C s
Vector 121 Occ=0.000000D+00 E= 3.643726D-01
MO Center= 4.7D-01, -1.2D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.147579 5 C s 159 -14.683622 6 C s
237 -7.367814 10 N s 155 -6.538572 6 C s
335 -6.548549 16 N s 133 6.469131 5 C pz
188 6.317244 7 N s 43 -5.983463 2 N s
160 -5.600015 6 C px 14 5.280073 1 N s
Vector 122 Occ=0.000000D+00 E= 3.726405D-01
MO Center= 9.0D-01, 2.5D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 27.599446 10 N s 335 -22.118258 16 N s
338 11.538948 16 N pz 130 10.429746 5 C s
188 -10.164645 7 N s 336 8.736186 16 N px
240 7.721343 10 N pz 238 7.272728 10 N px
159 6.643164 6 C s 393 -6.040665 18 O s
Vector 123 Occ=0.000000D+00 E= 3.787172D-01
MO Center= 1.0D-01, 4.8D-01, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.724465 7 N s 14 -21.461225 1 N s
43 15.371835 2 N s 422 -14.084359 19 O s
237 13.763732 10 N s 282 -11.034502 13 C s
335 -10.041274 16 N s 191 -8.819238 7 N pz
190 -8.097382 7 N py 336 6.315980 16 N px
Vector 124 Occ=0.000000D+00 E= 3.916319D-01
MO Center= 5.1D-02, -5.6D-01, 8.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.975296 1 N s 43 -31.075206 2 N s
130 -15.141378 5 C s 286 14.311250 13 C s
16 -11.263143 1 N py 45 -10.426136 2 N py
364 -10.467367 17 O s 188 -9.078870 7 N s
17 -8.660654 1 N pz 159 8.573614 6 C s
Vector 125 Occ=0.000000D+00 E= 4.013444D-01
MO Center= 1.9D-01, -7.0D-01, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.003528 2 N s 130 -14.714580 5 C s
101 -13.690389 4 O s 237 13.152502 10 N s
286 12.349215 13 C s 393 8.075565 18 O s
337 -7.974014 16 N py 44 6.796307 2 N px
46 -6.712135 2 N pz 15 -6.589912 1 N px
Vector 126 Occ=0.000000D+00 E= 4.087317D-01
MO Center= -9.4D-02, -3.5D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.900995 6 C s 286 -14.676594 13 C s
188 -11.278098 7 N s 335 -8.626000 16 N s
43 -8.521949 2 N s 155 8.028889 6 C s
422 7.674219 19 O s 72 7.072169 3 O s
130 6.548973 5 C s 16 -6.094917 1 N py
Vector 127 Occ=0.000000D+00 E= 4.242898D-01
MO Center= 5.1D-02, -4.8D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.169465 2 N s 14 -32.990349 1 N s
15 17.525715 1 N px 130 -14.924203 5 C s
16 13.149877 1 N py 45 12.271867 2 N py
286 10.294269 13 C s 238 8.089161 10 N px
237 -7.926184 10 N s 17 6.710562 1 N pz
Vector 128 Occ=0.000000D+00 E= 4.249907D-01
MO Center= -1.7D-01, 1.8D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 32.464180 16 N s 237 -28.326869 10 N s
159 15.557345 6 C s 422 -12.796471 19 O s
286 -11.902268 13 C s 336 -9.507892 16 N px
130 8.220340 5 C s 338 -7.077724 16 N pz
72 -6.626535 3 O s 393 -6.558986 18 O s
Vector 129 Occ=0.000000D+00 E= 4.349276D-01
MO Center= -4.8D-01, 2.5D-01, -4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.310209 7 N s 422 -23.900068 19 O s
335 -22.312062 16 N s 14 15.869110 1 N s
364 12.427074 17 O s 43 -11.025236 2 N s
238 9.121462 10 N px 190 -8.731823 7 N py
191 -8.039787 7 N pz 337 7.833544 16 N py
Vector 130 Occ=0.000000D+00 E= 4.549102D-01
MO Center= -7.7D-02, 7.5D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -12.296430 16 N s 188 11.767598 7 N s
422 -10.773783 19 O s 393 9.485257 18 O s
282 -7.402938 13 C s 43 -5.860247 2 N s
286 -5.733675 13 C s 184 5.668317 7 N s
130 5.326137 5 C s 337 -4.680453 16 N py
Vector 131 Occ=0.000000D+00 E= 4.705622D-01
MO Center= -7.4D-01, -1.0D+00, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.461376 3 O s 101 -17.613666 4 O s
188 -14.130825 7 N s 44 12.261383 2 N px
46 -12.188849 2 N pz 422 11.004239 19 O s
130 7.962044 5 C s 393 -7.755198 18 O s
126 7.014156 5 C s 364 7.001355 17 O s
Vector 132 Occ=0.000000D+00 E= 4.743989D-01
MO Center= 1.2D+00, -3.6D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 19.282056 18 O s 364 -18.982588 17 O s
337 -17.458719 16 N py 130 -10.684879 5 C s
286 10.532829 13 C s 101 -10.311704 4 O s
72 9.161731 3 O s 188 7.282387 7 N s
422 -7.091631 19 O s 44 5.390781 2 N px
Vector 133 Occ=0.000000D+00 E= 4.933741D-01
MO Center= -2.2D-01, 4.7D-01, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.174777 16 N s 286 -10.832167 13 C s
422 7.378801 19 O s 237 -6.934722 10 N s
43 6.406113 2 N s 155 -5.509957 6 C s
282 -5.448658 13 C s 101 -4.963625 4 O s
240 -4.697405 10 N pz 159 -4.632168 6 C s
Vector 134 Occ=0.000000D+00 E= 5.060758D-01
MO Center= 4.2D-02, 6.7D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.835176 13 C s 159 -23.287613 6 C s
237 -15.559933 10 N s 282 13.446769 13 C s
130 11.118243 5 C s 160 -6.636282 6 C px
364 -6.228091 17 O s 72 -6.133253 3 O s
337 -5.801119 16 N py 43 5.503860 2 N s
center of mass
--------------
x = 0.02900094 y = -0.05290915 z = 0.02057101
moments of inertia (a.u.)
------------------
1914.400114105618 -626.140359335639 -446.636005341136
-626.140359335639 2325.953197846232 -169.444290773455
-446.636005341136 -169.444290773455 3368.898083748212
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.569033 -0.400132 -0.400132 0.231232
1 0 1 0 1.667477 0.791501 0.791501 0.084476
1 0 0 1 -0.443528 -0.388546 -0.388546 0.333564
2 2 0 0 -62.157162 -515.996085 -515.996085 969.835008
2 1 1 0 -7.971231 -156.526452 -156.526452 305.081672
2 1 0 1 -4.247327 -112.296323 -112.296323 220.345320
2 0 2 0 -60.247020 -415.472264 -415.472264 770.697509
2 0 1 1 -3.776344 -42.841159 -42.841159 81.905975
2 0 0 2 -55.972085 -146.918305 -146.918305 237.864525
Line search:
step= 1.00 grad=-1.1D-04 hess= 3.8D-05 energy= -768.367505 mode=downhill
new step= 1.43 predicted energy= -768.367512
--------
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 N 7.0000 -0.48921555 -0.84457602 0.18886032
2 N 7.0000 -1.31284876 -1.87529205 -0.23908499
3 O 8.0000 -2.37188230 -2.03404748 0.35036405
4 O 8.0000 -0.87222017 -2.57351794 -1.14436901
5 C 6.0000 0.62451204 -0.52762991 -0.73219209
6 C 6.0000 -1.12731463 0.31051197 0.83885447
7 N 7.0000 -1.09702475 1.49814283 -0.00064836
8 H 1.0000 -2.14739633 0.03718086 1.07821704
9 H 1.0000 -0.59888084 0.55016589 1.76096088
10 N 7.0000 1.20271398 0.73334710 -0.33137659
11 H 1.0000 1.37084815 -1.31012733 -0.70899264
12 H 1.0000 0.24998293 -0.41512129 -1.74903872
13 C 6.0000 0.27907324 1.88370931 -0.32830286
14 H 1.0000 0.64671501 2.59363487 0.40433315
15 H 1.0000 0.27349503 2.33997597 -1.31329535
16 N 7.0000 2.16956946 0.68082129 0.69841407
17 O 8.0000 2.66489523 -0.40665355 0.93454336
18 O 8.0000 2.47193411 1.74203783 1.22342891
19 O 8.0000 -1.77809261 1.16229186 -1.23033529
20 H 1.0000 -2.53613042 1.75635801 -1.23569054
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 921.1225302197
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2753182076 0.0370440917 0.3568902262
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 12723.6
Time prior to 1st pass: 12723.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3674261791 -1.69D+03 7.78D-05 5.76D-04 12916.3
d= 0,ls=0.0,diis 2 -768.3675105683 -8.44D-05 3.04D-05 1.52D-05 13108.9
d= 0,ls=0.0,diis 3 -768.3675070800 3.49D-06 1.33D-05 5.78D-05 13301.5
d= 0,ls=0.0,diis 4 -768.3675121428 -5.06D-06 7.63D-06 2.84D-06 13494.1
d= 0,ls=0.0,diis 5 -768.3675123964 -2.54D-07 1.01D-05 2.61D-07 13686.7
d= 0,ls=0.0,diis 6 -768.3675124255 -2.91D-08 3.79D-06 4.07D-08 13879.3
Total DFT energy = -768.367512425496
One electron energy = -2878.321349117055
Coulomb energy = 1285.155620759980
Exchange-Corr. energy = -96.324314288105
Nuclear repulsion energy = 921.122530219684
Numeric. integr. density = 99.999975606668
Total iterative time = 1155.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028126D+01
MO Center= -1.1D+00, 3.1D-01, 8.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565317 6 C s 147 0.452749 6 C s
Vector 14 Occ=2.000000D+00 E=-1.279248D+00
MO Center= 2.3D+00, 6.6D-01, 8.2D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404172 16 N s 356 0.254879 17 O s
385 0.250438 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265913D+00
MO Center= -1.4D+00, -2.0D+00, -2.8D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407071 2 N s 64 0.249038 3 O s
93 0.248738 4 O s
Vector 16 Occ=2.000000D+00 E=-1.119698D+00
MO Center= -1.4D+00, 1.2D+00, -7.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422318 19 O s 180 0.286815 7 N s
418 0.283198 19 O s
Vector 17 Occ=2.000000D+00 E=-1.099026D+00
MO Center= 2.4D+00, 6.9D-01, 9.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.354562 18 O s 356 0.347441 17 O s
389 -0.253004 18 O s 360 0.248935 17 O s
329 -0.214723 16 N py 325 -0.152253 16 N py
Vector 18 Occ=2.000000D+00 E=-1.084268D+00
MO Center= -1.5D+00, -2.1D+00, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354576 3 O s 93 -0.346245 4 O s
68 0.255466 3 O s 97 -0.250937 4 O s
36 -0.151923 2 N px
Vector 19 Occ=2.000000D+00 E=-1.036472D+00
MO Center= 2.3D-01, 2.0D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.310879 10 N s 6 0.239848 1 N s
414 -0.188615 19 O s 122 0.163348 5 C s
233 0.154328 10 N s
Vector 20 Occ=2.000000D+00 E=-9.812597D-01
MO Center= 3.7D-02, -3.1D-01, 2.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.352155 1 N s 229 -0.292167 10 N s
Vector 21 Occ=2.000000D+00 E=-9.085743D-01
MO Center= -8.1D-01, 1.0D+00, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335671 7 N s 414 -0.258706 19 O s
418 -0.198214 19 O s 151 0.172066 6 C s
278 0.166440 13 C s 184 0.160730 7 N s
Vector 22 Occ=2.000000D+00 E=-7.915774D-01
MO Center= 7.6D-01, 7.0D-03, -9.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.324385 5 C s 327 -0.198034 16 N s
Vector 23 Occ=2.000000D+00 E=-7.861513D-01
MO Center= -3.7D-01, 4.0D-01, 2.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.305885 13 C s 151 -0.266800 6 C s
35 0.161212 2 N s
Vector 24 Occ=2.000000D+00 E=-7.153082D-01
MO Center= -1.8D-01, 5.1D-01, -6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261620 7 N s 151 -0.186176 6 C s
278 -0.174893 13 C s
Vector 25 Occ=2.000000D+00 E=-6.618357D-01
MO Center= 1.5D-03, -4.4D-02, 2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205188 2 N s 229 0.186595 10 N s
6 -0.181458 1 N s 327 -0.170274 16 N s
64 -0.154076 3 O s
Vector 26 Occ=2.000000D+00 E=-6.152816D-01
MO Center= -2.3D-01, 5.8D-01, -5.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.170483 5 C s
Vector 27 Occ=2.000000D+00 E=-6.045281D-01
MO Center= 1.0D+00, 2.5D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.168825 16 N s 385 -0.166768 18 O s
389 -0.167194 18 O s 360 -0.164545 17 O s
328 0.162518 16 N px 356 -0.152778 17 O s
Vector 28 Occ=2.000000D+00 E=-6.014822D-01
MO Center= 6.6D-01, -7.6D-02, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 -0.175469 17 O s 330 0.172425 16 N pz
389 -0.172057 18 O s 35 0.164841 2 N s
97 -0.165623 4 O s 356 -0.163173 17 O s
93 -0.152712 4 O s 327 0.150104 16 N s
385 -0.150152 18 O s
Vector 29 Occ=2.000000D+00 E=-5.846049D-01
MO Center= -7.9D-02, -5.5D-02, 5.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.134242 1 N pz 231 -0.122909 10 N py
Vector 30 Occ=2.000000D+00 E=-5.792834D-01
MO Center= -3.4D-01, -1.2D+00, -6.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.172002 4 O s 38 0.164875 2 N pz
93 0.164353 4 O s 36 0.152967 2 N px
68 0.151736 3 O s
Vector 31 Occ=2.000000D+00 E=-5.692120D-01
MO Center= 4.4D-01, -1.8D-01, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.155322 16 N px
Vector 32 Occ=2.000000D+00 E=-5.570342D-01
MO Center= -3.1D-02, 2.7D-01, -7.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.136282 10 N s 37 0.132120 2 N py
415 -0.130889 19 O px
Vector 33 Occ=2.000000D+00 E=-5.424494D-01
MO Center= 3.9D-01, -4.2D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.180996 17 O s 329 0.173105 16 N py
97 0.168207 4 O s 389 -0.167466 18 O s
Vector 34 Occ=2.000000D+00 E=-5.275475D-01
MO Center= -4.4D-01, -6.3D-01, 5.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.179374 3 O s 38 -0.162285 2 N pz
65 -0.159843 3 O px 97 -0.160308 4 O s
Vector 35 Occ=2.000000D+00 E=-5.083336D-01
MO Center= -8.4D-01, 8.0D-01, -5.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181903 19 O s 414 0.155758 19 O s
181 0.153459 7 N px
Vector 36 Occ=2.000000D+00 E=-4.860115D-01
MO Center= -5.6D-01, -1.4D-01, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.178036 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.746520D-01
MO Center= -9.2D-02, 5.3D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.173930 19 O py 123 -0.157206 5 C px
418 -0.152252 19 O s
Vector 38 Occ=2.000000D+00 E=-4.624092D-01
MO Center= -7.7D-02, 1.2D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.204597 13 C pz 313 -0.178960 15 H s
285 0.154647 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.550368D-01
MO Center= 2.4D-01, 2.1D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.166642 5 C py 254 -0.156675 11 H s
Vector 40 Occ=2.000000D+00 E=-4.431088D-01
MO Center= -8.1D-01, 5.4D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.218173 6 C px 205 -0.187546 8 H s
156 0.172580 6 C px 148 0.156472 6 C px
Vector 41 Occ=2.000000D+00 E=-3.766505D-01
MO Center= 5.6D-01, 1.5D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.174604 17 O pz 229 0.172464 10 N s
230 0.154435 10 N px 363 0.153909 17 O pz
234 0.152261 10 N px
Vector 42 Occ=2.000000D+00 E=-3.590503D-01
MO Center= 8.2D-01, -3.2D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.219486 10 N s 14 -0.170507 1 N s
386 0.161558 18 O px 357 0.156633 17 O px
Vector 43 Occ=2.000000D+00 E=-3.523081D-01
MO Center= -1.1D+00, 1.1D+00, -7.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.261855 19 O py 420 0.251753 19 O py
415 0.209742 19 O px 419 0.195449 19 O px
417 -0.187819 19 O pz 412 0.181656 19 O py
421 -0.180910 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.481694D-01
MO Center= 2.2D+00, 6.4D-01, 8.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.240276 18 O pz 43 0.224615 2 N s
359 0.221042 17 O pz 392 -0.217460 18 O pz
357 -0.202100 17 O px 363 0.198536 17 O pz
237 -0.185393 10 N s 361 -0.183790 17 O px
286 -0.173806 13 C s 386 0.168739 18 O px
Vector 45 Occ=2.000000D+00 E=-3.345337D-01
MO Center= -1.2D+00, -1.9D+00, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.203355 4 O pz 66 0.198470 3 O py
67 -0.189195 3 O pz 100 0.182020 4 O pz
70 0.180978 3 O py 94 0.174664 4 O px
159 0.171080 6 C s 71 -0.168472 3 O pz
335 0.166466 16 N s 98 0.157737 4 O px
Vector 46 Occ=2.000000D+00 E=-3.326541D-01
MO Center= -2.6D-01, -5.6D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.181349 18 O px 95 0.178882 4 O py
390 -0.173656 18 O px 99 0.155490 4 O py
Vector 47 Occ=2.000000D+00 E=-3.242810D-01
MO Center= 1.6D+00, 2.6D-01, 6.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.188417 17 O px 357 0.185981 17 O px
359 0.182180 17 O pz 363 0.176359 17 O pz
387 0.172472 18 O py 237 0.165402 10 N s
358 0.165899 17 O py
Vector 48 Occ=2.000000D+00 E=-3.175666D-01
MO Center= -1.0D+00, -1.5D+00, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.242730 3 O py 94 -0.242281 4 O px
70 0.232598 3 O py 98 -0.217704 4 O px
90 -0.169162 4 O px 62 0.167235 3 O py
237 0.161715 10 N s
Vector 49 Occ=2.000000D+00 E=-3.079624D-01
MO Center= -3.8D-01, -6.4D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.220561 1 N pz 13 0.185254 1 N pz
67 -0.171120 3 O pz 236 0.155784 10 N pz
71 -0.154602 3 O pz 335 0.155182 16 N s
Vector 50 Occ=2.000000D+00 E=-2.873949D-01
MO Center= -6.8D-01, 7.1D-01, -4.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.248803 7 N py 182 0.240368 7 N py
185 -0.167433 7 N px 178 0.164413 7 N py
Vector 51 Occ=0.000000D+00 E=-8.811392D-02
MO Center= 2.2D+00, 6.6D-01, 7.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.481006 6 C s 334 0.319995 16 N pz
332 -0.305288 16 N px 286 -0.277398 13 C s
330 0.273462 16 N pz 328 -0.257001 16 N px
217 -0.212075 9 H s 363 -0.199369 17 O pz
390 0.194629 18 O px 361 0.193095 17 O px
Vector 52 Occ=0.000000D+00 E=-7.367973D-02
MO Center= -1.3D+00, -1.9D+00, -2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.548936 5 C s 159 -0.540632 6 C s
43 0.476731 2 N s 237 -0.318864 10 N s
42 -0.296742 2 N pz 286 0.278218 13 C s
16 0.260896 1 N py 38 -0.256416 2 N pz
41 0.255504 2 N py 37 0.217083 2 N py
Vector 53 Occ=0.000000D+00 E=-3.015044D-02
MO Center= -2.0D+00, 1.9D+00, -8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.057064 13 C s 159 2.344404 6 C s
441 -0.903647 20 H s 43 -0.865501 2 N s
315 -0.725780 15 H s 207 -0.694425 8 H s
188 -0.659349 7 N s 335 -0.654284 16 N s
305 -0.567905 14 H s 266 -0.517236 12 H s
Vector 54 Occ=0.000000D+00 E=-4.475859D-03
MO Center= -1.8D-02, 1.4D+00, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.502754 13 C s 130 1.960498 5 C s
217 -1.601021 9 H s 315 -1.314540 15 H s
237 -1.227531 10 N s 256 -1.188594 11 H s
305 -1.107734 14 H s 441 0.961034 20 H s
14 -0.801741 1 N s 162 0.719288 6 C pz
Vector 55 Occ=0.000000D+00 E=-1.622082D-03
MO Center= -2.1D-02, 1.4D+00, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.739406 6 C s 130 -3.265950 5 C s
315 3.043421 15 H s 286 -2.646103 13 C s
217 -2.034078 9 H s 266 1.752208 12 H s
289 1.729023 13 C pz 305 -1.343358 14 H s
207 -0.964596 8 H s 131 0.819080 5 C px
Vector 56 Occ=0.000000D+00 E= 8.578631D-03
MO Center= 2.5D-01, 1.1D+00, -8.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.456874 5 C s 286 -6.625502 13 C s
266 -2.348442 12 H s 305 2.004444 14 H s
315 1.754714 15 H s 256 -1.551827 11 H s
14 -1.460297 1 N s 126 1.323006 5 C s
239 1.080376 10 N py 207 -1.050578 8 H s
Vector 57 Occ=0.000000D+00 E= 1.798584D-02
MO Center= -1.4D+00, 6.4D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.650601 8 H s 159 -2.941960 6 C s
256 -1.626583 11 H s 188 -1.590053 7 N s
286 1.595025 13 C s 130 1.484234 5 C s
160 1.436547 6 C px 161 1.376379 6 C py
217 -1.242520 9 H s 335 -1.123318 16 N s
Vector 58 Occ=0.000000D+00 E= 2.693932D-02
MO Center= 4.1D-01, 8.9D-02, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.914936 6 C s 256 3.520168 11 H s
188 -3.478133 7 N s 217 -3.297088 9 H s
130 -2.958406 5 C s 286 -2.278307 13 C s
315 -2.279872 15 H s 160 2.187453 6 C px
305 2.162639 14 H s 266 -2.051504 12 H s
Vector 59 Occ=0.000000D+00 E= 3.178525D-02
MO Center= -8.5D-01, 1.7D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.290148 13 C s 207 -4.475792 8 H s
160 -3.392061 6 C px 256 -2.764177 11 H s
217 2.587641 9 H s 266 2.508030 12 H s
130 -2.368816 5 C s 288 -2.192369 13 C py
131 2.106568 5 C px 188 -2.000780 7 N s
Vector 60 Occ=0.000000D+00 E= 3.821198D-02
MO Center= 3.2D-01, 1.1D+00, -6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.572635 5 C s 305 -5.366661 14 H s
266 -5.297809 12 H s 315 4.347898 15 H s
159 -4.276134 6 C s 256 3.928945 11 H s
289 3.778826 13 C pz 131 -3.134473 5 C px
132 3.079927 5 C py 237 -2.122918 10 N s
Vector 61 Occ=0.000000D+00 E= 4.045082D-02
MO Center= 9.0D-01, 1.0D+00, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.686248 6 C s 286 -3.185870 13 C s
287 1.990612 13 C px 43 -1.934693 2 N s
217 -1.723817 9 H s 160 1.667641 6 C px
266 -1.435255 12 H s 207 1.398152 8 H s
130 1.256242 5 C s 305 1.237703 14 H s
Vector 62 Occ=0.000000D+00 E= 5.606574D-02
MO Center= -4.2D-01, -2.4D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.869828 6 C s 188 -4.186134 7 N s
286 3.322338 13 C s 162 -2.185230 6 C pz
43 -1.997620 2 N s 130 1.993097 5 C s
256 -1.978364 11 H s 160 1.559021 6 C px
315 -1.499244 15 H s 14 -1.372755 1 N s
Vector 63 Occ=0.000000D+00 E= 6.889289D-02
MO Center= -1.1D-01, 6.1D-01, -5.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.088960 6 C s 130 4.160610 5 C s
266 -3.948320 12 H s 188 -3.870630 7 N s
162 -3.021974 6 C pz 14 -2.437766 1 N s
133 -2.242119 5 C pz 217 2.158407 9 H s
315 -1.819088 15 H s 132 1.791909 5 C py
Vector 64 Occ=0.000000D+00 E= 7.373158D-02
MO Center= -7.2D-01, 1.4D+00, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.186821 5 C s 237 -5.319779 10 N s
315 4.001157 15 H s 14 -3.881975 1 N s
217 -3.735946 9 H s 289 3.678196 13 C pz
305 -3.341036 14 H s 286 3.279386 13 C s
422 -2.983669 19 O s 159 2.834136 6 C s
Vector 65 Occ=0.000000D+00 E= 8.419199D-02
MO Center= -2.6D-01, 4.1D-01, -3.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.512152 5 C s 237 -4.915423 10 N s
207 -4.429982 8 H s 131 -4.170970 5 C px
160 -3.621313 6 C px 188 -3.455807 7 N s
266 -2.996546 12 H s 286 2.976649 13 C s
159 2.857225 6 C s 14 -2.623858 1 N s
Vector 66 Occ=0.000000D+00 E= 8.866968D-02
MO Center= -4.7D-01, 5.9D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.594752 5 C s 286 9.286623 13 C s
315 -5.894109 15 H s 188 -5.216284 7 N s
14 -5.064335 1 N s 237 -4.690446 10 N s
43 3.530914 2 N s 305 3.397672 14 H s
289 -3.193440 13 C pz 335 -2.810165 16 N s
Vector 67 Occ=0.000000D+00 E= 9.022862D-02
MO Center= 1.4D-01, 4.9D-01, 9.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.075228 6 C s 130 -11.207383 5 C s
160 7.435674 6 C px 217 -5.933113 9 H s
286 5.299931 13 C s 237 -4.900060 10 N s
207 4.589024 8 H s 43 -3.693141 2 N s
188 -3.082051 7 N s 133 -2.592809 5 C pz
Vector 68 Occ=0.000000D+00 E= 9.609850D-02
MO Center= 5.4D-03, -2.8D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.029586 16 N s 159 7.816503 6 C s
130 -6.770194 5 C s 207 -4.948289 8 H s
256 -4.891409 11 H s 131 4.704344 5 C px
43 4.453281 2 N s 237 -4.237042 10 N s
305 -3.968736 14 H s 266 3.497214 12 H s
Vector 69 Occ=0.000000D+00 E= 9.939594D-02
MO Center= 4.8D-01, 6.7D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.999514 6 C s 188 -6.069064 7 N s
266 5.810034 12 H s 43 -4.407149 2 N s
286 -4.335060 13 C s 288 4.130136 13 C py
305 -3.915231 14 H s 237 3.854320 10 N s
133 3.190190 5 C pz 217 -3.201771 9 H s
Vector 70 Occ=0.000000D+00 E= 1.025235D-01
MO Center= -2.9D-01, -7.2D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.647939 1 N s 130 6.277364 5 C s
132 5.775525 5 C py 256 4.429776 11 H s
159 -4.285307 6 C s 335 -4.264144 16 N s
72 -3.753478 3 O s 44 -3.640668 2 N px
286 -3.117809 13 C s 45 -3.055041 2 N py
Vector 71 Occ=0.000000D+00 E= 1.057305D-01
MO Center= 4.5D-01, 1.3D+00, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.591461 13 C s 130 -16.021564 5 C s
14 8.241405 1 N s 159 -6.870448 6 C s
288 -4.941597 13 C py 315 -4.353558 15 H s
188 -4.239379 7 N s 132 -4.159567 5 C py
239 -3.846910 10 N py 393 -3.231182 18 O s
Vector 72 Occ=0.000000D+00 E= 1.123921D-01
MO Center= -5.5D-01, 1.2D+00, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.805676 6 C s 237 13.421175 10 N s
130 -12.913673 5 C s 286 -12.649403 13 C s
43 -6.698575 2 N s 335 -5.581287 16 N s
133 -4.351589 5 C pz 162 -4.333549 6 C pz
422 -3.486074 19 O s 305 3.444365 14 H s
Vector 73 Occ=0.000000D+00 E= 1.143537D-01
MO Center= -2.3D-01, 8.8D-01, 9.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.440597 9 H s 43 -7.618723 2 N s
14 7.444466 1 N s 130 -7.080505 5 C s
162 -5.825858 6 C pz 159 -5.263842 6 C s
188 -4.465209 7 N s 393 2.527653 18 O s
131 2.469861 5 C px 266 2.191978 12 H s
Vector 74 Occ=0.000000D+00 E= 1.165097D-01
MO Center= 1.1D+00, 4.0D-01, -9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.805138 5 C s 256 -6.747895 11 H s
286 -5.369068 13 C s 133 4.832712 5 C pz
159 -4.298054 6 C s 43 3.877125 2 N s
131 3.887609 5 C px 337 3.505438 16 N py
266 3.468093 12 H s 305 3.159050 14 H s
Vector 75 Occ=0.000000D+00 E= 1.213918D-01
MO Center= -8.9D-01, 1.9D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.526300 5 C s 207 -5.951471 8 H s
217 5.492295 9 H s 160 -5.293865 6 C px
188 3.795537 7 N s 315 -3.481968 15 H s
43 -2.671154 2 N s 286 2.669751 13 C s
16 -2.279819 1 N py 288 2.097355 13 C py
Vector 76 Occ=0.000000D+00 E= 1.226876D-01
MO Center= -5.9D-01, -4.9D-02, -7.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.979068 5 C s 286 -8.947980 13 C s
207 6.959853 8 H s 160 6.188123 6 C px
266 -5.770044 12 H s 43 -4.713823 2 N s
289 -4.344899 13 C pz 237 3.708006 10 N s
288 3.512687 13 C py 15 -3.412233 1 N px
Vector 77 Occ=0.000000D+00 E= 1.296441D-01
MO Center= -5.3D-01, -1.7D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.201550 5 C s 159 -9.200937 6 C s
160 -6.776923 6 C px 237 -5.872752 10 N s
286 5.510402 13 C s 207 -5.278917 8 H s
335 5.196593 16 N s 289 4.994244 13 C pz
266 -4.284401 12 H s 315 3.879871 15 H s
Vector 78 Occ=0.000000D+00 E= 1.321041D-01
MO Center= -9.8D-02, 4.9D-01, -8.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.247975 6 C s 130 9.837705 5 C s
315 8.274247 15 H s 188 7.947501 7 N s
289 7.661787 13 C pz 266 -7.443879 12 H s
305 -6.515631 14 H s 43 4.309357 2 N s
133 -4.314055 5 C pz 131 -3.517778 5 C px
Vector 79 Occ=0.000000D+00 E= 1.374868D-01
MO Center= 3.6D-01, -2.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.201253 11 H s 159 6.937271 6 C s
131 5.373298 5 C px 132 -4.992077 5 C py
188 -4.776930 7 N s 305 4.566567 14 H s
337 -4.070591 16 N py 364 -3.552018 17 O s
126 3.407758 5 C s 239 3.275737 10 N py
Vector 80 Occ=0.000000D+00 E= 1.422374D-01
MO Center= 2.3D-01, 1.9D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.176142 13 C s 188 -6.770545 7 N s
159 -5.306232 6 C s 335 -4.698245 16 N s
256 -4.513430 11 H s 72 -4.371657 3 O s
132 -4.048729 5 C py 305 -3.880808 14 H s
237 3.509189 10 N s 46 3.419558 2 N pz
Vector 81 Occ=0.000000D+00 E= 1.521560D-01
MO Center= -3.4D-01, 3.6D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.209065 7 N s 159 13.528055 6 C s
14 -8.900976 1 N s 422 7.378065 19 O s
237 6.391554 10 N s 286 -5.564834 13 C s
266 -5.372949 12 H s 337 4.863601 16 N py
256 4.742113 11 H s 335 -4.514825 16 N s
Vector 82 Occ=0.000000D+00 E= 1.623529D-01
MO Center= -2.1D-02, -6.5D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.588930 2 N s 14 -12.080248 1 N s
44 6.428412 2 N px 159 -6.113867 6 C s
286 5.957191 13 C s 130 -5.441255 5 C s
16 5.301847 1 N py 217 3.660183 9 H s
17 3.596639 1 N pz 72 3.516294 3 O s
Vector 83 Occ=0.000000D+00 E= 1.671686D-01
MO Center= 2.6D-01, -8.5D-02, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.366663 2 N s 14 -12.428375 1 N s
130 -11.967620 5 C s 159 7.766432 6 C s
132 -6.838819 5 C py 393 6.003274 18 O s
337 -5.863955 16 N py 45 5.729271 2 N py
46 5.754362 2 N pz 237 5.586536 10 N s
Vector 84 Occ=0.000000D+00 E= 1.700290D-01
MO Center= 9.4D-02, -1.0D-02, 7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.900606 5 C s 159 -14.634869 6 C s
237 -10.321531 10 N s 335 8.746128 16 N s
72 -6.580862 3 O s 101 5.746113 4 O s
46 5.363856 2 N pz 188 5.085388 7 N s
44 -4.633833 2 N px 337 4.582270 16 N py
Vector 85 Occ=0.000000D+00 E= 1.753592D-01
MO Center= -4.8D-01, 6.1D-01, -1.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.265980 5 C s 335 -7.647063 16 N s
43 5.288204 2 N s 14 -3.220793 1 N s
188 3.147337 7 N s 101 -3.061659 4 O s
238 2.512637 10 N px 239 2.401694 10 N py
422 -2.327235 19 O s 132 2.299045 5 C py
Vector 86 Occ=0.000000D+00 E= 1.778873D-01
MO Center= -8.3D-01, -1.1D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.305556 13 C s 188 -9.532544 7 N s
130 -6.531740 5 C s 155 5.797959 6 C s
288 -5.544907 13 C py 422 5.563133 19 O s
190 4.568642 7 N py 159 -4.456723 6 C s
282 3.538272 13 C s 132 -2.548528 5 C py
Vector 87 Occ=0.000000D+00 E= 1.864718D-01
MO Center= -1.1D-02, 3.3D-01, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.676656 10 N s 335 -9.420559 16 N s
286 -9.132057 13 C s 188 8.708964 7 N s
43 7.066271 2 N s 14 -5.395980 1 N s
130 4.858760 5 C s 282 -4.665609 13 C s
161 4.294039 6 C py 288 3.865420 13 C py
Vector 88 Occ=0.000000D+00 E= 1.970591D-01
MO Center= 6.5D-01, 1.8D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.055217 2 N s 14 -8.505475 1 N s
130 8.087937 5 C s 188 7.175587 7 N s
238 6.480324 10 N px 237 -5.001836 10 N s
126 4.523884 5 C s 217 -3.662670 9 H s
335 -3.422849 16 N s 266 -3.378029 12 H s
Vector 89 Occ=0.000000D+00 E= 2.015295D-01
MO Center= 8.6D-01, 3.9D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.048495 6 C s 130 9.608297 5 C s
237 -8.748038 10 N s 335 8.070199 16 N s
43 -7.978521 2 N s 188 -6.541332 7 N s
266 -4.072907 12 H s 338 -3.764473 16 N pz
162 -3.718933 6 C pz 315 3.100528 15 H s
Vector 90 Occ=0.000000D+00 E= 2.065877D-01
MO Center= 1.5D-01, 1.6D-01, 7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.826557 13 C s 43 12.329281 2 N s
130 -11.369504 5 C s 159 -8.300880 6 C s
337 -5.398129 16 N py 288 -4.823183 13 C py
393 4.098543 18 O s 160 -3.685111 6 C px
16 3.590136 1 N py 15 3.572080 1 N px
Vector 91 Occ=0.000000D+00 E= 2.091966D-01
MO Center= -5.8D-02, 1.5D-01, -4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.413080 2 N s 130 -7.249195 5 C s
131 6.010272 5 C px 286 5.847176 13 C s
188 3.824461 7 N s 256 -3.801366 11 H s
15 3.650968 1 N px 159 -3.590905 6 C s
266 3.389529 12 H s 287 -3.039558 13 C px
Vector 92 Occ=0.000000D+00 E= 2.205925D-01
MO Center= -3.7D-01, 1.7D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.686948 13 C s 130 -10.456746 5 C s
335 -6.787409 16 N s 14 6.115729 1 N s
337 -5.753470 16 N py 288 -5.399410 13 C py
133 -5.300511 5 C pz 160 4.213204 6 C px
393 4.192823 18 O s 207 3.879390 8 H s
Vector 93 Occ=0.000000D+00 E= 2.227322D-01
MO Center= -5.2D-01, 4.7D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.325668 6 C s 335 -9.339333 16 N s
188 -7.440638 7 N s 162 -4.657015 6 C pz
160 4.473304 6 C px 43 -4.399204 2 N s
15 -4.313357 1 N px 237 -3.192422 10 N s
287 3.090751 13 C px 161 2.964977 6 C py
Vector 94 Occ=0.000000D+00 E= 2.309992D-01
MO Center= -2.9D-01, 8.9D-02, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.274603 6 C s 43 8.688809 2 N s
335 8.709535 16 N s 188 6.442499 7 N s
17 5.009979 1 N pz 160 -4.821319 6 C px
237 -4.802531 10 N s 161 4.608228 6 C py
130 -4.420329 5 C s 131 -4.343935 5 C px
Vector 95 Occ=0.000000D+00 E= 2.373616D-01
MO Center= 1.5D-01, -1.5D-01, -8.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.113112 6 C s 286 -13.569857 13 C s
160 8.549098 6 C px 16 -5.754561 1 N py
43 -5.493176 2 N s 130 -5.329251 5 C s
289 -4.591184 13 C pz 132 4.452954 5 C py
188 -4.180650 7 N s 207 3.882547 8 H s
Vector 96 Occ=0.000000D+00 E= 2.417723D-01
MO Center= -2.2D-01, 6.9D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.703332 6 C s 130 -16.431186 5 C s
132 -5.368948 5 C py 43 -5.060468 2 N s
286 -4.975088 13 C s 162 -4.921515 6 C pz
189 4.170223 7 N px 14 3.930478 1 N s
287 3.945452 13 C px 131 3.858068 5 C px
Vector 97 Occ=0.000000D+00 E= 2.473722D-01
MO Center= -4.0D-01, -1.9D-01, 7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.615061 5 C s 335 -9.870263 16 N s
14 -9.402565 1 N s 160 5.566171 6 C px
207 4.844033 8 H s 217 -4.834857 9 H s
131 -3.327922 5 C px 43 -2.999177 2 N s
126 2.883667 5 C s 188 -2.769398 7 N s
Vector 98 Occ=0.000000D+00 E= 2.526730D-01
MO Center= 7.1D-02, -2.1D-03, 6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.950661 5 C s 159 -29.326537 6 C s
132 8.686726 5 C py 286 -8.000012 13 C s
188 6.903625 7 N s 15 -6.710999 1 N px
160 -6.314438 6 C px 217 5.379576 9 H s
43 -5.210215 2 N s 266 -4.618510 12 H s
Vector 99 Occ=0.000000D+00 E= 2.566980D-01
MO Center= -2.4D-01, -1.8D-01, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.716703 6 C s 335 -9.793671 16 N s
43 -7.625717 2 N s 16 -5.452374 1 N py
160 5.467789 6 C px 190 -5.271310 7 N py
238 5.292223 10 N px 237 4.999018 10 N s
422 -4.956126 19 O s 188 4.767667 7 N s
Vector 100 Occ=0.000000D+00 E= 2.627630D-01
MO Center= 3.7D-01, 9.6D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 39.979490 13 C s 159 -25.309271 6 C s
335 -13.591781 16 N s 14 10.401282 1 N s
288 -8.410196 13 C py 160 -6.843447 6 C px
132 -4.390972 5 C py 289 4.320210 13 C pz
130 -4.194048 5 C s 238 4.148039 10 N px
Vector 101 Occ=0.000000D+00 E= 2.652707D-01
MO Center= 4.4D-01, -5.1D-02, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.738785 5 C s 14 -7.384989 1 N s
188 7.094843 7 N s 337 -5.634421 16 N py
364 -4.342674 17 O s 289 3.787050 13 C pz
393 3.623133 18 O s 256 -3.384024 11 H s
16 -3.352987 1 N py 207 -3.143003 8 H s
Vector 102 Occ=0.000000D+00 E= 2.706353D-01
MO Center= 4.6D-01, 6.7D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.653126 13 C s 237 -16.566948 10 N s
335 13.541611 16 N s 14 6.932929 1 N s
43 -6.306510 2 N s 289 5.862444 13 C pz
16 -5.171166 1 N py 305 -4.680786 14 H s
159 -4.632853 6 C s 238 -4.302871 10 N px
Vector 103 Occ=0.000000D+00 E= 2.785868D-01
MO Center= 4.7D-01, 2.2D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.035613 16 N s 289 -6.046693 13 C pz
315 -4.596012 15 H s 238 -4.165220 10 N px
159 -3.731551 6 C s 161 3.036382 6 C py
314 -2.969041 15 H s 337 2.876530 16 N py
239 -2.843050 10 N py 207 2.731360 8 H s
Vector 104 Occ=0.000000D+00 E= 2.817899D-01
MO Center= 4.5D-01, 1.8D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.399070 10 N s 130 -14.799366 5 C s
335 -13.687456 16 N s 160 8.943677 6 C px
133 -7.073605 5 C pz 289 6.560647 13 C pz
207 6.405181 8 H s 305 -5.551046 14 H s
315 4.739492 15 H s 336 4.745465 16 N px
Vector 105 Occ=0.000000D+00 E= 2.855003D-01
MO Center= -2.2D-01, 4.5D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.979878 13 C s 130 -14.855707 5 C s
191 7.754723 7 N pz 188 -7.185775 7 N s
239 -6.879033 10 N py 237 6.194999 10 N s
422 5.643071 19 O s 315 -5.559180 15 H s
289 -5.035116 13 C pz 16 -4.992953 1 N py
Vector 106 Occ=0.000000D+00 E= 2.938928D-01
MO Center= -5.0D-01, -1.6D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.668934 2 N s 130 -22.691841 5 C s
14 -14.533633 1 N s 335 9.332569 16 N s
132 -8.952671 5 C py 131 8.387191 5 C px
16 8.272480 1 N py 15 8.097091 1 N px
240 -6.370026 10 N pz 256 -6.064884 11 H s
Vector 107 Occ=0.000000D+00 E= 2.954455D-01
MO Center= -2.8D-01, -4.2D-02, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 19.818120 13 C s 14 -14.734356 1 N s
335 -12.832529 16 N s 43 12.266654 2 N s
130 -8.883827 5 C s 237 8.913905 10 N s
239 -8.038125 10 N py 160 5.087421 6 C px
288 -4.355635 13 C py 422 -4.297551 19 O s
Vector 108 Occ=0.000000D+00 E= 3.006352D-01
MO Center= 3.0D-02, 2.0D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 35.955796 16 N s 237 -29.915889 10 N s
159 -18.396215 6 C s 188 13.430342 7 N s
286 11.566236 13 C s 240 -9.568839 10 N pz
43 8.608179 2 N s 130 -8.023502 5 C s
338 -6.733492 16 N pz 336 -6.458027 16 N px
Vector 109 Occ=0.000000D+00 E= 3.104742D-01
MO Center= -1.8D-01, -2.6D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.400424 2 N s 14 -26.335256 1 N s
130 15.964389 5 C s 188 -13.527733 7 N s
16 10.014995 1 N py 237 -9.221031 10 N s
15 8.189768 1 N px 335 -7.469381 16 N s
159 6.870685 6 C s 46 6.457626 2 N pz
Vector 110 Occ=0.000000D+00 E= 3.126718D-01
MO Center= 9.5D-01, 6.4D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 29.929655 16 N s 237 -15.891969 10 N s
130 -14.244873 5 C s 159 12.104165 6 C s
43 -11.911672 2 N s 240 -8.911425 10 N pz
14 8.103758 1 N s 336 -7.369668 16 N px
188 -6.748630 7 N s 337 -6.080277 16 N py
Vector 111 Occ=0.000000D+00 E= 3.168614D-01
MO Center= 4.3D-02, -5.1D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.772009 7 N s 256 9.606090 11 H s
131 -9.345690 5 C px 266 -9.284195 12 H s
160 -9.132131 6 C px 159 -9.024874 6 C s
15 8.160532 1 N px 132 7.184587 5 C py
133 -7.061699 5 C pz 207 -6.029639 8 H s
Vector 112 Occ=0.000000D+00 E= 3.176534D-01
MO Center= -2.1D-03, -4.8D-02, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.498835 2 N s 14 -9.031675 1 N s
159 -7.572107 6 C s 289 7.052796 13 C pz
72 -6.196449 3 O s 126 -6.083848 5 C s
46 5.761697 2 N pz 133 5.606293 5 C pz
16 5.502863 1 N py 335 -5.273695 16 N s
Vector 113 Occ=0.000000D+00 E= 3.235588D-01
MO Center= 1.8D-01, -8.1D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.983543 2 N s 335 16.377361 16 N s
14 -13.706801 1 N s 237 -12.893389 10 N s
286 -9.237553 13 C s 45 6.917195 2 N py
44 6.081425 2 N px 16 5.984902 1 N py
188 5.851102 7 N s 336 -5.755109 16 N px
Vector 114 Occ=0.000000D+00 E= 3.313874D-01
MO Center= 2.9D-01, -2.9D-02, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.364862 16 N s 237 -14.089045 10 N s
289 8.770593 13 C pz 240 -8.605111 10 N pz
315 6.590380 15 H s 188 6.492505 7 N s
131 -5.867259 5 C px 266 -5.719027 12 H s
43 -5.561771 2 N s 133 -5.168895 5 C pz
Vector 115 Occ=0.000000D+00 E= 3.339625D-01
MO Center= 2.4D-01, -3.3D-01, 5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 16.622668 16 N s 43 14.950176 2 N s
14 -12.887844 1 N s 159 -8.789770 6 C s
188 -8.597243 7 N s 160 -7.886118 6 C px
237 -7.142753 10 N s 238 -7.093140 10 N px
130 6.243494 5 C s 45 5.647406 2 N py
Vector 116 Occ=0.000000D+00 E= 3.405179D-01
MO Center= 1.3D-01, -3.3D-01, -3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.092468 7 N s 14 12.409369 1 N s
335 11.179602 16 N s 422 11.004484 19 O s
130 9.513206 5 C s 286 -9.313537 13 C s
43 -9.182062 2 N s 131 -6.467113 5 C px
237 -6.148835 10 N s 191 5.767054 7 N pz
Vector 117 Occ=0.000000D+00 E= 3.442067D-01
MO Center= -1.4D-01, -1.1D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.467317 7 N s 159 10.100442 6 C s
338 -7.094673 16 N pz 286 6.009568 13 C s
335 5.484879 16 N s 238 -5.326784 10 N px
440 4.181078 20 H s 155 3.564535 6 C s
132 -3.536746 5 C py 190 3.363209 7 N py
Vector 118 Occ=0.000000D+00 E= 3.476834D-01
MO Center= -4.4D-01, -2.1D-01, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.659421 2 N s 159 13.580704 6 C s
14 -12.877754 1 N s 16 9.811960 1 N py
188 -8.617871 7 N s 337 6.977762 16 N py
237 -5.503854 10 N s 101 -5.312850 4 O s
364 4.851149 17 O s 286 4.684758 13 C s
Vector 119 Occ=0.000000D+00 E= 3.529596D-01
MO Center= -4.3D-01, -7.1D-01, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.451868 2 N s 159 -16.173448 6 C s
101 -7.292961 4 O s 16 7.164555 1 N py
393 -6.277560 18 O s 337 6.064532 16 N py
17 5.712877 1 N pz 162 5.700128 6 C pz
130 -5.426453 5 C s 188 5.249459 7 N s
Vector 120 Occ=0.000000D+00 E= 3.605388D-01
MO Center= -6.3D-01, -2.4D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.997929 6 C s 188 -21.227074 7 N s
130 -16.233009 5 C s 43 -13.756475 2 N s
237 12.997185 10 N s 335 -9.084197 16 N s
286 8.814160 13 C s 289 -8.468202 13 C pz
72 7.994224 3 O s 126 -7.938686 5 C s
Vector 121 Occ=0.000000D+00 E= 3.643157D-01
MO Center= 4.6D-01, -1.1D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.307100 5 C s 159 -14.825872 6 C s
237 -7.617249 10 N s 155 -6.591378 6 C s
188 6.522105 7 N s 133 6.411000 5 C pz
335 -6.350649 16 N s 43 -5.869374 2 N s
160 -5.687544 6 C px 14 5.136224 1 N s
Vector 122 Occ=0.000000D+00 E= 3.727842D-01
MO Center= 8.9D-01, 2.2D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 27.581811 10 N s 335 -22.204513 16 N s
338 11.547335 16 N pz 130 10.816553 5 C s
188 -9.966632 7 N s 336 8.732039 16 N px
240 7.717071 10 N pz 238 7.281133 10 N px
159 6.529342 6 C s 393 -6.071956 18 O s
Vector 123 Occ=0.000000D+00 E= 3.787973D-01
MO Center= 9.2D-02, 4.7D-01, 9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.530758 7 N s 14 -21.540980 1 N s
43 15.365783 2 N s 422 -13.951340 19 O s
237 13.720053 10 N s 282 -10.988386 13 C s
335 -10.157309 16 N s 191 -8.759301 7 N pz
190 -8.044298 7 N py 336 6.308663 16 N px
Vector 124 Occ=0.000000D+00 E= 3.917711D-01
MO Center= 5.5D-02, -5.6D-01, 8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.155703 1 N s 43 -30.858930 2 N s
130 -15.503740 5 C s 286 14.683032 13 C s
16 -11.257939 1 N py 364 -10.611370 17 O s
45 -10.442518 2 N py 188 -8.860572 7 N s
335 8.904238 16 N s 17 -8.562843 1 N pz
Vector 125 Occ=0.000000D+00 E= 4.013560D-01
MO Center= 1.6D-01, -7.1D-01, 2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.106275 2 N s 130 -14.399402 5 C s
101 -13.872770 4 O s 237 13.386844 10 N s
286 11.775861 13 C s 337 -7.927401 16 N py
393 7.930740 18 O s 44 6.986034 2 N px
46 -6.854414 2 N pz 15 -6.603902 1 N px
Vector 126 Occ=0.000000D+00 E= 4.088065D-01
MO Center= -9.1D-02, -3.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.197477 6 C s 286 -14.912073 13 C s
188 -11.706690 7 N s 43 -9.779693 2 N s
155 8.205818 6 C s 335 -8.069712 16 N s
422 8.005810 19 O s 72 7.057377 3 O s
130 6.931931 5 C s 16 -6.275466 1 N py
Vector 127 Occ=0.000000D+00 E= 4.240794D-01
MO Center= 4.2D-02, -5.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.364593 2 N s 14 -33.010803 1 N s
15 17.318114 1 N px 130 -14.300394 5 C s
16 12.981053 1 N py 45 12.525006 2 N py
286 9.640930 13 C s 237 -9.315468 10 N s
238 7.639026 10 N px 17 6.273124 1 N pz
Vector 128 Occ=0.000000D+00 E= 4.247780D-01
MO Center= -1.7D-01, 1.9D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 33.063121 16 N s 237 -27.992694 10 N s
159 15.514113 6 C s 422 -12.720820 19 O s
286 -12.356176 13 C s 336 -9.523839 16 N px
130 9.067624 5 C s 14 7.666222 1 N s
338 -7.223118 16 N pz 393 -6.714471 18 O s
Vector 129 Occ=0.000000D+00 E= 4.347125D-01
MO Center= -4.6D-01, 2.6D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.210138 7 N s 422 -23.902601 19 O s
335 -22.031068 16 N s 14 14.943394 1 N s
364 12.431298 17 O s 43 -9.782479 2 N s
238 9.181807 10 N px 190 -8.705302 7 N py
191 -8.009948 7 N pz 337 7.885662 16 N py
Vector 130 Occ=0.000000D+00 E= 4.547838D-01
MO Center= -6.5D-02, 7.6D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -11.729626 16 N s 188 11.566916 7 N s
422 -10.692078 19 O s 393 9.511655 18 O s
282 -7.407279 13 C s 43 -5.798522 2 N s
286 -5.751241 13 C s 184 5.660378 7 N s
130 5.180413 5 C s 337 -4.819502 16 N py
Vector 131 Occ=0.000000D+00 E= 4.703399D-01
MO Center= -7.6D-01, -1.0D+00, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.541806 3 O s 101 -17.671023 4 O s
188 -14.186264 7 N s 44 12.260329 2 N px
46 -12.256005 2 N pz 422 11.055943 19 O s
130 7.901693 5 C s 393 -7.539904 18 O s
126 6.982662 5 C s 364 6.729674 17 O s
Vector 132 Occ=0.000000D+00 E= 4.742956D-01
MO Center= 1.2D+00, -2.0D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 19.270035 18 O s 364 -19.015804 17 O s
337 -17.471676 16 N py 130 -10.627660 5 C s
286 10.338666 13 C s 101 -10.160879 4 O s
72 8.989393 3 O s 188 7.414009 7 N s
422 -7.159879 19 O s 44 5.242171 2 N px
Vector 133 Occ=0.000000D+00 E= 4.934332D-01
MO Center= -2.1D-01, 4.8D-01, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.241044 16 N s 286 -11.059167 13 C s
422 7.334451 19 O s 237 -6.903741 10 N s
43 6.424388 2 N s 282 -5.520793 13 C s
155 -5.445987 6 C s 101 -4.807204 4 O s
240 -4.731481 10 N pz 233 4.548378 10 N s
Vector 134 Occ=0.000000D+00 E= 5.061341D-01
MO Center= 4.6D-02, 6.6D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.661431 13 C s 159 -23.036733 6 C s
237 -15.424518 10 N s 282 13.395724 13 C s
130 10.914380 5 C s 160 -6.634782 6 C px
364 -6.364726 17 O s 72 -6.097877 3 O s
337 -5.904346 16 N py 43 5.508945 2 N s
center of mass
--------------
x = 0.02948630 y = -0.05342953 z = 0.02082832
moments of inertia (a.u.)
------------------
1915.175528783487 -627.072845669608 -446.011605543588
-627.072845669608 2326.533587613565 -167.801463098647
-446.011605543588 -167.801463098647 3369.111500961822
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.570938 -0.423128 -0.423128 0.275318
1 0 1 0 1.666208 0.814582 0.814582 0.037044
1 0 0 1 -0.447029 -0.401959 -0.401959 0.356890
2 2 0 0 -62.144464 -516.007030 -516.007030 969.869595
2 1 1 0 -7.989133 -156.775992 -156.775992 305.562851
2 1 0 1 -4.236394 -112.138971 -112.138971 220.041548
2 0 2 0 -60.267565 -415.523302 -415.523302 770.779039
2 0 1 1 -3.742814 -42.422239 -42.422239 81.101664
2 0 0 2 -55.990122 -147.069580 -147.069580 238.149038
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.924483 -1.596017 0.356894 -0.001084 -0.000233 0.000142
2 N -2.480924 -3.543788 -0.451805 0.000072 -0.000764 -0.000912
3 O -4.482208 -3.843792 0.662092 0.000556 0.000790 0.000429
4 O -1.648257 -4.863244 -2.162544 -0.000036 -0.000020 -0.000299
5 C 1.180157 -0.997076 -1.383642 0.000037 0.001405 0.001646
6 C -2.130316 0.586783 1.585205 0.001174 -0.000847 -0.000434
7 N -2.073076 2.831079 -0.001225 -0.000181 0.000775 0.000965
8 H -4.057991 0.070262 2.037535 -0.000112 0.000042 0.000284
9 H -1.131721 1.039663 3.327734 -0.000201 0.000223 -0.000100
10 N 2.272800 1.385825 -0.626211 0.000386 -0.001113 -0.000069
11 H 2.590527 -2.475782 -1.339802 0.000367 -0.000221 -0.000580
12 H 0.472399 -0.784465 -3.305204 0.000026 -0.000447 -0.000215
13 C 0.527372 3.559694 -0.620402 -0.001324 0.000357 -0.001015
14 H 1.222114 4.901259 0.764079 0.000082 0.000187 -0.000060
15 H 0.516831 4.421913 -2.481768 0.000511 -0.000520 -0.000127
16 N 4.099892 1.286566 1.319811 -0.000248 -0.000543 0.000317
17 O 5.035922 -0.768464 1.766031 -0.000296 0.000163 -0.000480
18 O 4.671278 3.291974 2.311945 0.000561 0.000705 0.000662
19 O -3.360108 2.196413 -2.324997 -0.000354 -0.000077 -0.000032
20 H -4.792592 3.319035 -2.335117 0.000065 0.000138 -0.000122
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.48 | 511.91 |
----------------------------------------
| WALL | 0.47 | 511.94 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -768.36751243 -7.7D-05 0.00103 0.00023 0.01436 0.05749 14462.2
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38704 -0.00011
2 Stretch 1 5 1.47959 -0.00012
3 Stretch 1 6 1.47102 -0.00006
4 Stretch 2 3 1.22238 -0.00038
5 Stretch 2 4 1.22524 0.00022
6 Stretch 5 10 1.44396 -0.00057
7 Stretch 5 11 1.08160 0.00040
8 Stretch 5 12 1.08945 0.00015
9 Stretch 6 7 1.45470 0.00034
10 Stretch 6 8 1.08285 0.00016
11 Stretch 6 9 1.08948 -0.00013
12 Stretch 7 13 1.46617 -0.00014
13 Stretch 7 19 1.44526 0.00025
14 Stretch 10 13 1.47528 0.00052
15 Stretch 10 16 1.41352 0.00037
16 Stretch 13 14 1.08439 0.00011
17 Stretch 13 15 1.08555 -0.00011
18 Stretch 16 17 1.21807 -0.00036
19 Stretch 16 18 1.22198 0.00103
20 Stretch 19 20 0.96310 0.00003
21 Bend 1 2 3 117.52842 -0.00082
22 Bend 1 2 4 115.96905 0.00043
23 Bend 1 5 10 108.40208 0.00021
24 Bend 1 5 11 110.55325 0.00004
25 Bend 1 5 12 110.14336 -0.00006
26 Bend 1 6 7 112.15031 0.00006
27 Bend 1 6 8 107.94495 0.00008
28 Bend 1 6 9 109.65257 0.00004
29 Bend 2 1 5 114.46227 0.00012
30 Bend 2 1 6 117.53280 -0.00004
31 Bend 3 2 4 126.43070 0.00039
32 Bend 5 1 6 115.68212 -0.00005
33 Bend 5 10 13 115.51977 -0.00005
34 Bend 5 10 16 116.33820 -0.00019
35 Bend 6 7 13 111.29718 -0.00023
36 Bend 6 7 19 106.94703 -0.00004
37 Bend 7 6 8 110.68669 -0.00014
38 Bend 7 6 9 107.38284 0.00001
39 Bend 7 13 10 112.52107 -0.00002
40 Bend 7 13 14 109.83909 -0.00004
41 Bend 7 13 15 107.96779 0.00029
42 Bend 7 19 20 103.43238 0.00003
43 Bend 8 6 9 108.98697 -0.00006
44 Bend 10 5 11 110.45804 -0.00008
45 Bend 10 5 12 107.85172 0.00005
46 Bend 10 13 14 107.43578 -0.00004
47 Bend 10 13 15 109.21209 -0.00022
48 Bend 10 16 17 116.90758 -0.00053
49 Bend 10 16 18 116.74267 0.00052
50 Bend 11 5 12 109.38711 -0.00016
51 Bend 13 7 19 108.25573 0.00009
52 Bend 13 10 16 117.10988 0.00027
53 Bend 14 13 15 109.85309 0.00002
54 Bend 17 16 18 126.25765 0.00001
55 Torsion 1 5 10 13 -58.96011 -0.00012
56 Torsion 1 5 10 16 84.15070 0.00000
57 Torsion 1 6 7 13 -59.62741 0.00007
58 Torsion 1 6 7 19 58.42448 0.00002
59 Torsion 2 1 5 10 167.02240 0.00000
60 Torsion 2 1 5 11 -71.76994 0.00006
61 Torsion 2 1 5 12 49.23715 -0.00015
62 Torsion 2 1 6 7 -108.94919 0.00018
63 Torsion 2 1 6 8 13.24195 0.00010
64 Torsion 2 1 6 9 131.84893 0.00009
65 Torsion 3 2 1 5 -167.73511 -0.00003
66 Torsion 3 2 1 6 -27.01352 -0.00002
67 Torsion 4 2 1 5 15.14657 -0.00011
68 Torsion 4 2 1 6 155.86817 -0.00009
69 Torsion 5 1 6 7 31.30171 0.00026
70 Torsion 5 1 6 8 153.49285 0.00018
71 Torsion 5 1 6 9 -87.90017 0.00018
72 Torsion 5 10 13 7 31.80340 0.00014
73 Torsion 5 10 13 14 152.82210 0.00006
74 Torsion 5 10 13 15 -88.07347 -0.00006
75 Torsion 5 10 16 17 17.11313 0.00007
76 Torsion 5 10 16 18 -166.15540 -0.00003
77 Torsion 6 1 5 10 25.55260 -0.00002
78 Torsion 6 1 5 11 146.76026 0.00004
79 Torsion 6 1 5 12 -92.23265 -0.00017
80 Torsion 6 7 13 10 27.77718 -0.00021
81 Torsion 6 7 13 14 -91.85572 -0.00012
82 Torsion 6 7 13 15 148.37211 -0.00030
83 Torsion 6 7 19 20 117.02041 0.00022
84 Torsion 7 13 10 16 -111.01425 0.00019
85 Torsion 8 6 7 13 179.75576 0.00002
86 Torsion 8 6 7 19 -62.19235 -0.00002
87 Torsion 9 6 7 13 60.89858 0.00016
88 Torsion 9 6 7 19 178.95047 0.00012
89 Torsion 10 13 7 19 -89.48240 -0.00008
90 Torsion 11 5 10 13 179.77353 -0.00026
91 Torsion 11 5 10 16 -37.11567 -0.00013
92 Torsion 12 5 10 13 60.27766 -0.00006
93 Torsion 12 5 10 16 -156.61153 0.00007
94 Torsion 13 7 19 20 -122.95757 -0.00004
95 Torsion 13 10 16 17 159.62727 0.00008
96 Torsion 13 10 16 18 -23.64126 -0.00002
97 Torsion 14 13 7 19 150.88470 0.00001
98 Torsion 14 13 10 16 10.00445 0.00010
99 Torsion 15 13 7 19 31.11253 -0.00017
100 Torsion 15 13 10 16 129.10887 -0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 14463.2
Time prior to 1st pass: 14463.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3674062916 -1.69D+03 1.15D-04 9.09D-04 14655.9
d= 0,ls=0.0,diis 2 -768.3675453577 -1.39D-04 4.31D-05 2.18D-05 14848.4
d= 0,ls=0.0,diis 3 -768.3675433692 1.99D-06 1.65D-05 5.25D-05 15041.0
d= 0,ls=0.0,diis 4 -768.3675475195 -4.15D-06 1.51D-05 7.51D-06 15233.6
d= 0,ls=0.0,diis 5 -768.3675481797 -6.60D-07 6.55D-06 6.29D-07 15426.2
Total DFT energy = -768.367548179719
One electron energy = -2878.271441994740
Coulomb energy = 1285.128308472582
Exchange-Corr. energy = -96.325265340475
Nuclear repulsion energy = 921.100850682914
Numeric. integr. density = 99.999981777575
Total iterative time = 962.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028141D+01
MO Center= -1.1D+00, 3.1D-01, 8.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565316 6 C s 147 0.452748 6 C s
Vector 14 Occ=2.000000D+00 E=-1.279431D+00
MO Center= 2.3D+00, 6.6D-01, 8.2D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404258 16 N s 356 0.254153 17 O s
385 0.250769 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265824D+00
MO Center= -1.4D+00, -2.0D+00, -2.8D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407115 2 N s 93 0.250212 4 O s
64 0.247529 3 O s
Vector 16 Occ=2.000000D+00 E=-1.119941D+00
MO Center= -1.4D+00, 1.2D+00, -7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422178 19 O s 180 0.286768 7 N s
418 0.283135 19 O s
Vector 17 Occ=2.000000D+00 E=-1.099037D+00
MO Center= 2.4D+00, 6.8D-01, 9.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353700 18 O s 356 0.348202 17 O s
389 -0.252493 18 O s 360 0.249472 17 O s
329 -0.214918 16 N py 325 -0.152386 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083909D+00
MO Center= -1.5D+00, -2.1D+00, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.356028 3 O s 93 -0.344881 4 O s
68 0.256226 3 O s 97 -0.250036 4 O s
36 -0.151646 2 N px
Vector 19 Occ=2.000000D+00 E=-1.036606D+00
MO Center= 2.4D-01, 2.1D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.311773 10 N s 6 0.238701 1 N s
414 -0.188892 19 O s 122 0.162686 5 C s
233 0.154524 10 N s
Vector 20 Occ=2.000000D+00 E=-9.816589D-01
MO Center= 3.2D-02, -3.1D-01, 3.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.352663 1 N s 229 -0.290986 10 N s
Vector 21 Occ=2.000000D+00 E=-9.087736D-01
MO Center= -8.0D-01, 1.0D+00, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335601 7 N s 414 -0.258553 19 O s
418 -0.198146 19 O s 151 0.171648 6 C s
278 0.166446 13 C s 184 0.160422 7 N s
Vector 22 Occ=2.000000D+00 E=-7.919666D-01
MO Center= 7.6D-01, 5.7D-03, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.324979 5 C s 327 -0.197362 16 N s
Vector 23 Occ=2.000000D+00 E=-7.863404D-01
MO Center= -3.7D-01, 4.0D-01, 2.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.305918 13 C s 151 -0.266792 6 C s
35 0.160990 2 N s
Vector 24 Occ=2.000000D+00 E=-7.154409D-01
MO Center= -1.8D-01, 5.1D-01, -6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261653 7 N s 151 -0.186419 6 C s
278 -0.174139 13 C s
Vector 25 Occ=2.000000D+00 E=-6.618246D-01
MO Center= -1.8D-03, -4.5D-02, 2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205355 2 N s 229 0.186542 10 N s
6 -0.181851 1 N s 327 -0.169546 16 N s
64 -0.153959 3 O s
Vector 26 Occ=2.000000D+00 E=-6.155206D-01
MO Center= -2.3D-01, 5.8D-01, -6.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.168936 5 C s
Vector 27 Occ=2.000000D+00 E=-6.045426D-01
MO Center= 1.0D+00, 2.6D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.168950 16 N s 385 -0.166244 18 O s
389 -0.166813 18 O s 360 -0.165003 17 O s
328 0.163583 16 N px 356 -0.153214 17 O s
Vector 28 Occ=2.000000D+00 E=-6.014354D-01
MO Center= 6.8D-01, -6.2D-02, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 -0.176441 17 O s 330 0.173522 16 N pz
389 -0.172888 18 O s 97 -0.164492 4 O s
35 0.163544 2 N s 356 -0.164293 17 O s
93 -0.151218 4 O s 327 0.150872 16 N s
385 -0.150545 18 O s
Vector 29 Occ=2.000000D+00 E=-5.847452D-01
MO Center= -7.9D-02, -4.5D-02, 6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.133326 1 N pz 68 -0.122638 3 O s
231 -0.122967 10 N py 64 -0.121089 3 O s
Vector 30 Occ=2.000000D+00 E=-5.791768D-01
MO Center= -3.6D-01, -1.2D+00, -7.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.173537 4 O s 38 0.166497 2 N pz
93 0.165767 4 O s 36 0.153718 2 N px
68 0.150450 3 O s
Vector 31 Occ=2.000000D+00 E=-5.693946D-01
MO Center= 4.5D-01, -1.8D-01, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.156410 16 N px
Vector 32 Occ=2.000000D+00 E=-5.570791D-01
MO Center= -3.6D-02, 2.6D-01, -7.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.136831 10 N s 37 0.133017 2 N py
415 -0.130942 19 O px
Vector 33 Occ=2.000000D+00 E=-5.423396D-01
MO Center= 3.9D-01, -4.1D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.181289 17 O s 329 0.173230 16 N py
97 0.167654 4 O s 389 -0.167103 18 O s
Vector 34 Occ=2.000000D+00 E=-5.275954D-01
MO Center= -4.4D-01, -6.4D-01, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.180319 3 O s 38 -0.162905 2 N pz
65 -0.159796 3 O px 97 -0.160589 4 O s
Vector 35 Occ=2.000000D+00 E=-5.086497D-01
MO Center= -8.4D-01, 8.0D-01, -5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.182303 19 O s 414 0.156223 19 O s
181 0.153047 7 N px
Vector 36 Occ=2.000000D+00 E=-4.860972D-01
MO Center= -5.6D-01, -1.5D-01, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177451 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.745746D-01
MO Center= -8.2D-02, 5.2D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.172684 19 O py 123 0.158387 5 C px
418 0.151348 19 O s
Vector 38 Occ=2.000000D+00 E=-4.624015D-01
MO Center= -7.8D-02, 1.2D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.201920 13 C pz 313 -0.177856 15 H s
285 0.152789 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.552390D-01
MO Center= 2.4D-01, 2.4D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.165650 5 C py 254 -0.155050 11 H s
Vector 40 Occ=2.000000D+00 E=-4.433654D-01
MO Center= -8.1D-01, 5.4D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.217538 6 C px 205 -0.187074 8 H s
156 0.171975 6 C px 148 0.156018 6 C px
Vector 41 Occ=2.000000D+00 E=-3.766359D-01
MO Center= 5.6D-01, 1.5D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.174828 17 O pz 229 0.172059 10 N s
230 0.153676 10 N px 363 0.154056 17 O pz
234 0.151475 10 N px
Vector 42 Occ=2.000000D+00 E=-3.590816D-01
MO Center= 8.3D-01, -3.2D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.222426 10 N s 14 -0.171539 1 N s
386 0.162132 18 O px 357 0.157153 17 O px
Vector 43 Occ=2.000000D+00 E=-3.525453D-01
MO Center= -1.1D+00, 1.1D+00, -7.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.263992 19 O py 420 0.253775 19 O py
415 0.209470 19 O px 419 0.195347 19 O px
417 -0.187671 19 O pz 412 0.183138 19 O py
421 -0.180646 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.481159D-01
MO Center= 2.2D+00, 6.3D-01, 8.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.240528 18 O pz 43 0.223798 2 N s
359 0.221857 17 O pz 392 -0.217734 18 O pz
357 -0.202488 17 O px 363 0.199291 17 O pz
237 -0.186127 10 N s 361 -0.184149 17 O px
286 -0.175173 13 C s 386 0.170044 18 O px
Vector 45 Occ=2.000000D+00 E=-3.343750D-01
MO Center= -1.2D+00, -1.9D+00, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.203453 3 O py 96 0.199923 4 O pz
70 0.185520 3 O py 67 -0.183566 3 O pz
100 0.178638 4 O pz 94 0.175765 4 O px
335 0.173004 16 N s 159 0.171564 6 C s
71 -0.163270 3 O pz 98 0.158940 4 O px
Vector 46 Occ=2.000000D+00 E=-3.326450D-01
MO Center= -3.2D-01, -6.2D-01, 8.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183807 4 O py 386 -0.177661 18 O px
390 -0.170061 18 O px 99 0.160012 4 O py
Vector 47 Occ=2.000000D+00 E=-3.242059D-01
MO Center= 1.6D+00, 2.7D-01, 6.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.187435 17 O px 357 0.184921 17 O px
359 0.181976 17 O pz 363 0.176257 17 O pz
387 0.172881 18 O py 358 0.166925 17 O py
237 0.163987 10 N s
Vector 48 Occ=2.000000D+00 E=-3.175659D-01
MO Center= -9.5D-01, -1.5D+00, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.239792 3 O py 94 -0.238147 4 O px
70 0.229932 3 O py 98 -0.214045 4 O px
90 -0.166277 4 O px 62 0.165179 3 O py
237 0.158910 10 N s
Vector 49 Occ=2.000000D+00 E=-3.079189D-01
MO Center= -4.1D-01, -6.9D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218779 1 N pz 13 0.183316 1 N pz
67 -0.174410 3 O pz 335 0.158295 16 N s
71 -0.157275 3 O pz 236 0.152823 10 N pz
Vector 50 Occ=2.000000D+00 E=-2.874502D-01
MO Center= -6.9D-01, 7.0D-01, -4.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.249006 7 N py 182 0.240529 7 N py
185 -0.167820 7 N px 178 0.164513 7 N py
Vector 51 Occ=0.000000D+00 E=-8.798419D-02
MO Center= 2.2D+00, 6.6D-01, 7.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.483547 6 C s 334 0.320997 16 N pz
332 -0.305040 16 N px 286 -0.274536 13 C s
330 0.274185 16 N pz 328 -0.256718 16 N px
217 -0.210711 9 H s 363 -0.199818 17 O pz
390 0.194635 18 O px 237 0.192606 10 N s
Vector 52 Occ=0.000000D+00 E=-7.362370D-02
MO Center= -1.3D+00, -1.9D+00, -2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.543134 5 C s 159 -0.530735 6 C s
43 0.477872 2 N s 237 -0.319674 10 N s
42 -0.295005 2 N pz 286 0.276331 13 C s
16 0.262157 1 N py 38 -0.255129 2 N pz
41 0.255292 2 N py 40 -0.218255 2 N px
Vector 53 Occ=0.000000D+00 E=-3.023547D-02
MO Center= -2.0D+00, 1.9D+00, -8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.040203 13 C s 159 2.343204 6 C s
441 -0.902272 20 H s 43 -0.869350 2 N s
315 -0.723590 15 H s 207 -0.697216 8 H s
335 -0.661071 16 N s 188 -0.642129 7 N s
305 -0.564301 14 H s 266 -0.515808 12 H s
Vector 54 Occ=0.000000D+00 E=-4.492611D-03
MO Center= -2.7D-02, 1.4D+00, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.499631 13 C s 130 1.918545 5 C s
217 -1.613285 9 H s 315 -1.305148 15 H s
237 -1.218311 10 N s 256 -1.191368 11 H s
305 -1.116789 14 H s 441 0.963349 20 H s
14 -0.806448 1 N s 162 0.717622 6 C pz
Vector 55 Occ=0.000000D+00 E=-1.567152D-03
MO Center= -2.1D-02, 1.4D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.748326 6 C s 130 -3.319045 5 C s
315 3.051074 15 H s 286 -2.642136 13 C s
217 -2.021844 9 H s 266 1.765108 12 H s
289 1.735943 13 C pz 305 -1.341782 14 H s
207 -0.976662 8 H s 131 0.827912 5 C px
Vector 56 Occ=0.000000D+00 E= 8.545974D-03
MO Center= 2.6D-01, 1.1D+00, -9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.498650 5 C s 286 -6.598667 13 C s
266 -2.339478 12 H s 305 1.977493 14 H s
315 1.778000 15 H s 256 -1.563990 11 H s
14 -1.460338 1 N s 126 1.329650 5 C s
239 1.086300 10 N py 207 -1.045418 8 H s
Vector 57 Occ=0.000000D+00 E= 1.792506D-02
MO Center= -1.4D+00, 6.5D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.669859 8 H s 159 -2.823237 6 C s
188 -1.615483 7 N s 256 -1.574916 11 H s
286 1.558617 13 C s 160 1.469418 6 C px
130 1.437878 5 C s 161 1.386303 6 C py
217 -1.279657 9 H s 335 -1.127541 16 N s
Vector 58 Occ=0.000000D+00 E= 2.691730D-02
MO Center= 4.2D-01, 8.4D-02, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.911169 6 C s 256 3.551769 11 H s
188 -3.456898 7 N s 217 -3.267166 9 H s
130 -2.885847 5 C s 286 -2.291938 13 C s
315 -2.277307 15 H s 305 2.167683 14 H s
160 2.155459 6 C px 266 -2.093014 12 H s
Vector 59 Occ=0.000000D+00 E= 3.177693D-02
MO Center= -8.3D-01, 1.5D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.268863 13 C s 207 -4.416184 8 H s
160 -3.336683 6 C px 256 -2.810498 11 H s
217 2.546694 9 H s 266 2.541095 12 H s
130 -2.427518 5 C s 288 -2.199925 13 C py
131 2.137997 5 C px 188 -2.014394 7 N s
Vector 60 Occ=0.000000D+00 E= 3.824903D-02
MO Center= 3.1D-01, 1.1D+00, -6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.575629 5 C s 305 -5.382470 14 H s
266 -5.267714 12 H s 159 -4.376865 6 C s
315 4.330587 15 H s 256 3.893541 11 H s
289 3.792994 13 C pz 131 -3.112473 5 C px
132 3.067135 5 C py 237 -2.162435 10 N s
Vector 61 Occ=0.000000D+00 E= 4.049038D-02
MO Center= 9.1D-01, 1.0D+00, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.663960 6 C s 286 -3.172533 13 C s
287 1.986731 13 C px 43 -1.924473 2 N s
217 -1.697549 9 H s 160 1.644897 6 C px
266 -1.479780 12 H s 207 1.372719 8 H s
130 1.327471 5 C s 240 1.230147 10 N pz
Vector 62 Occ=0.000000D+00 E= 5.589376D-02
MO Center= -4.4D-01, -2.3D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.990339 6 C s 188 -4.182975 7 N s
286 3.310549 13 C s 162 -2.223688 6 C pz
43 -2.023562 2 N s 256 -1.967000 11 H s
130 1.906296 5 C s 160 1.575883 6 C px
315 -1.502288 15 H s 14 -1.388192 1 N s
Vector 63 Occ=0.000000D+00 E= 6.914352D-02
MO Center= -1.6D-01, 6.2D-01, -6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.152117 6 C s 130 4.309812 5 C s
266 -3.964423 12 H s 188 -3.783461 7 N s
162 -2.975526 6 C pz 14 -2.537150 1 N s
133 -2.234643 5 C pz 217 2.047474 9 H s
132 1.807809 5 C py 315 -1.675284 15 H s
Vector 64 Occ=0.000000D+00 E= 7.376789D-02
MO Center= -6.8D-01, 1.4D+00, -6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.033881 5 C s 237 -5.340418 10 N s
315 4.029964 15 H s 14 -3.852713 1 N s
217 -3.857456 9 H s 289 3.700488 13 C pz
286 3.352449 13 C s 305 -3.310256 14 H s
422 -2.972004 19 O s 159 2.725830 6 C s
Vector 65 Occ=0.000000D+00 E= 8.421467D-02
MO Center= -2.9D-01, 4.0D-01, 8.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.446809 5 C s 237 -4.790722 10 N s
207 -4.555589 8 H s 131 -4.140301 5 C px
160 -3.767503 6 C px 188 -3.375271 7 N s
266 -2.914766 12 H s 286 2.825181 13 C s
159 2.667876 6 C s 14 -2.516086 1 N s
Vector 66 Occ=0.000000D+00 E= 8.872345D-02
MO Center= -4.9D-01, 5.7D-01, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.475008 5 C s 286 8.886676 13 C s
315 -5.769585 15 H s 14 -5.052877 1 N s
188 -5.044466 7 N s 237 -4.391701 10 N s
159 -3.909292 6 C s 43 3.768931 2 N s
305 3.381263 14 H s 289 -3.165833 13 C pz
Vector 67 Occ=0.000000D+00 E= 9.013649D-02
MO Center= 1.9D-01, 5.4D-01, 8.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.741022 6 C s 130 -10.338166 5 C s
160 7.280992 6 C px 286 6.008049 13 C s
217 -5.947510 9 H s 237 -5.267997 10 N s
207 4.432941 8 H s 43 -3.482205 2 N s
188 -3.441013 7 N s 315 -2.539975 15 H s
Vector 68 Occ=0.000000D+00 E= 9.615494D-02
MO Center= 2.1D-03, -2.9D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.028374 16 N s 159 7.930869 6 C s
130 -6.864413 5 C s 207 -4.893626 8 H s
256 -4.866237 11 H s 131 4.729406 5 C px
43 4.431681 2 N s 237 -4.253464 10 N s
305 -3.964060 14 H s 266 3.488433 12 H s
Vector 69 Occ=0.000000D+00 E= 9.932565D-02
MO Center= 4.8D-01, 6.9D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.075822 6 C s 188 -6.151110 7 N s
266 5.826912 12 H s 43 -4.304313 2 N s
286 -4.207024 13 C s 288 4.116988 13 C py
305 -3.947726 14 H s 237 3.855394 10 N s
133 3.150667 5 C pz 217 -3.137823 9 H s
Vector 70 Occ=0.000000D+00 E= 1.024863D-01
MO Center= -2.9D-01, -7.2D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.787369 1 N s 130 5.876152 5 C s
132 5.680257 5 C py 159 -4.513338 6 C s
256 4.467841 11 H s 335 -4.310813 16 N s
72 -3.701741 3 O s 44 -3.620828 2 N px
188 -3.127088 7 N s 45 -3.054301 2 N py
Vector 71 Occ=0.000000D+00 E= 1.056631D-01
MO Center= 4.5D-01, 1.3D+00, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.481952 13 C s 130 -16.337206 5 C s
14 8.101490 1 N s 159 -6.541008 6 C s
288 -4.919400 13 C py 315 -4.366051 15 H s
132 -4.337981 5 C py 188 -4.136852 7 N s
239 -3.891615 10 N py 237 3.286779 10 N s
Vector 72 Occ=0.000000D+00 E= 1.123668D-01
MO Center= -6.0D-01, 1.2D+00, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.219639 6 C s 237 13.199589 10 N s
130 -12.876414 5 C s 286 -12.732631 13 C s
43 -7.064111 2 N s 335 -5.582411 16 N s
162 -4.560104 6 C pz 133 -4.228421 5 C pz
16 -3.459951 1 N py 305 3.420474 14 H s
Vector 73 Occ=0.000000D+00 E= 1.143417D-01
MO Center= -1.9D-01, 8.7D-01, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.540244 9 H s 14 7.268452 1 N s
43 -7.129796 2 N s 159 -6.523265 6 C s
130 -6.370674 5 C s 162 -5.572690 6 C pz
188 -4.300243 7 N s 131 2.561862 5 C px
393 2.471614 18 O s 266 2.400085 12 H s
Vector 74 Occ=0.000000D+00 E= 1.165717D-01
MO Center= 1.1D+00, 3.3D-01, -7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.440263 5 C s 256 -6.812584 11 H s
286 -5.483028 13 C s 133 4.798571 5 C pz
159 -4.507130 6 C s 43 3.931760 2 N s
131 3.770839 5 C px 337 3.525827 16 N py
266 3.293788 12 H s 393 -3.157209 18 O s
Vector 75 Occ=0.000000D+00 E= 1.213170D-01
MO Center= -8.2D-01, 2.0D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.132927 5 C s 207 -5.768764 8 H s
217 5.441810 9 H s 160 -5.195890 6 C px
188 3.740074 7 N s 315 -3.568812 15 H s
43 -2.800081 2 N s 286 2.733064 13 C s
16 -2.306189 1 N py 288 2.199392 13 C py
Vector 76 Occ=0.000000D+00 E= 1.225613D-01
MO Center= -6.1D-01, -4.7D-02, -7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.428499 5 C s 286 -8.643922 13 C s
207 6.999188 8 H s 160 6.209241 6 C px
266 -5.916708 12 H s 43 -4.714666 2 N s
289 -4.048854 13 C pz 237 3.577432 10 N s
288 3.467447 13 C py 15 -3.298297 1 N px
Vector 77 Occ=0.000000D+00 E= 1.295411D-01
MO Center= -5.8D-01, -1.3D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.410343 6 C s 130 8.721037 5 C s
160 -6.890073 6 C px 237 -6.144869 10 N s
286 5.797401 13 C s 207 -5.376489 8 H s
335 5.274706 16 N s 289 5.121111 13 C pz
266 -4.094540 12 H s 315 3.951457 15 H s
Vector 78 Occ=0.000000D+00 E= 1.319888D-01
MO Center= -8.0D-02, 4.5D-01, -9.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.197939 6 C s 130 10.146466 5 C s
315 8.226118 15 H s 188 7.986688 7 N s
289 7.593744 13 C pz 266 -7.513788 12 H s
305 -6.385448 14 H s 43 4.367798 2 N s
133 -4.307715 5 C pz 14 -3.513776 1 N s
Vector 79 Occ=0.000000D+00 E= 1.373928D-01
MO Center= 3.4D-01, -2.1D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.153453 6 C s 256 -7.139641 11 H s
131 5.348568 5 C px 132 -4.893651 5 C py
188 -4.768704 7 N s 305 4.740132 14 H s
337 -4.019144 16 N py 364 -3.499651 17 O s
126 3.408955 5 C s 239 3.263639 10 N py
Vector 80 Occ=0.000000D+00 E= 1.422491D-01
MO Center= 2.4D-01, 1.9D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.338021 13 C s 188 -6.626008 7 N s
159 -5.355749 6 C s 335 -4.718942 16 N s
256 -4.608370 11 H s 72 -4.423208 3 O s
132 -4.163299 5 C py 305 -3.868305 14 H s
237 3.463304 10 N s 46 3.444619 2 N pz
Vector 81 Occ=0.000000D+00 E= 1.521146D-01
MO Center= -3.3D-01, 3.7D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.293743 7 N s 159 13.302091 6 C s
14 -9.005212 1 N s 422 7.428785 19 O s
237 6.479100 10 N s 266 -5.357044 12 H s
286 -5.264411 13 C s 337 4.877788 16 N py
256 4.684108 11 H s 335 -4.631229 16 N s
Vector 82 Occ=0.000000D+00 E= 1.624154D-01
MO Center= -2.7D-02, -5.6D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.517904 2 N s 14 -11.981511 1 N s
44 6.409527 2 N px 159 -6.321796 6 C s
286 6.124282 13 C s 16 5.317384 1 N py
130 -5.290773 5 C s 217 3.593325 9 H s
17 3.555597 1 N pz 72 3.543908 3 O s
Vector 83 Occ=0.000000D+00 E= 1.671606D-01
MO Center= 2.3D-01, -1.2D-01, 8.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.524488 2 N s 14 -12.553040 1 N s
130 -11.762740 5 C s 159 7.492650 6 C s
132 -6.812950 5 C py 393 5.883295 18 O s
46 5.824114 2 N pz 45 5.794831 2 N py
337 -5.721560 16 N py 364 -5.427981 17 O s
Vector 84 Occ=0.000000D+00 E= 1.700881D-01
MO Center= 1.2D-01, -1.3D-02, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.715162 5 C s 159 -14.506938 6 C s
237 -10.405080 10 N s 335 9.098109 16 N s
72 -6.548201 3 O s 101 5.792013 4 O s
46 5.301739 2 N pz 188 5.029458 7 N s
337 4.739801 16 N py 44 -4.700189 2 N px
Vector 85 Occ=0.000000D+00 E= 1.754195D-01
MO Center= -4.7D-01, 6.4D-01, -3.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.200145 5 C s 335 -7.526510 16 N s
43 5.560036 2 N s 14 -3.347552 1 N s
188 2.920438 7 N s 101 -2.727526 4 O s
238 2.520903 10 N px 239 2.287606 10 N py
217 -2.217749 9 H s 422 -2.184403 19 O s
Vector 86 Occ=0.000000D+00 E= 1.776720D-01
MO Center= -8.3D-01, -1.1D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.533601 13 C s 188 -9.820150 7 N s
130 -6.963362 5 C s 155 5.841754 6 C s
422 5.725372 19 O s 288 -5.639881 13 C py
190 4.640170 7 N py 159 -4.429191 6 C s
282 3.613149 13 C s 132 -2.645303 5 C py
Vector 87 Occ=0.000000D+00 E= 1.866533D-01
MO Center= -5.3D-03, 3.4D-01, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.727768 10 N s 335 -9.475290 16 N s
286 -8.963806 13 C s 188 8.588114 7 N s
43 7.143438 2 N s 14 -5.392321 1 N s
130 4.749450 5 C s 282 -4.656455 13 C s
161 4.253384 6 C py 288 3.769620 13 C py
Vector 88 Occ=0.000000D+00 E= 1.968559D-01
MO Center= 6.5D-01, 1.8D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.248820 2 N s 14 -8.616629 1 N s
130 8.125630 5 C s 188 7.316901 7 N s
238 6.481349 10 N px 237 -4.850330 10 N s
126 4.502292 5 C s 217 -3.662221 9 H s
286 -3.534442 13 C s 335 -3.544029 16 N s
Vector 89 Occ=0.000000D+00 E= 2.016375D-01
MO Center= 8.6D-01, 3.8D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.930810 6 C s 130 9.655232 5 C s
237 -8.821017 10 N s 335 8.025526 16 N s
43 -7.871714 2 N s 188 -6.408795 7 N s
266 -4.092016 12 H s 338 -3.721124 16 N pz
162 -3.661637 6 C pz 315 3.063707 15 H s
Vector 90 Occ=0.000000D+00 E= 2.067711D-01
MO Center= 1.4D-01, 2.0D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 16.190292 13 C s 43 12.928717 2 N s
130 -11.545370 5 C s 159 -8.525101 6 C s
337 -5.299028 16 N py 288 -4.882948 13 C py
393 4.017937 18 O s 160 -3.847076 6 C px
15 3.751690 1 N px 16 3.743046 1 N py
Vector 91 Occ=0.000000D+00 E= 2.090910D-01
MO Center= -4.0D-02, 1.3D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.667498 2 N s 130 -6.788046 5 C s
131 5.951495 5 C px 286 5.054967 13 C s
188 4.007146 7 N s 256 -3.758590 11 H s
15 3.461007 1 N px 266 3.464766 12 H s
159 -3.242579 6 C s 287 -3.058012 13 C px
Vector 92 Occ=0.000000D+00 E= 2.207026D-01
MO Center= -3.2D-01, 3.0D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.785997 13 C s 130 -10.373588 5 C s
335 -7.379227 16 N s 14 6.058377 1 N s
337 -5.775349 16 N py 288 -5.356067 13 C py
133 -5.170700 5 C pz 160 4.596963 6 C px
393 4.296965 18 O s 207 4.075232 8 H s
Vector 93 Occ=0.000000D+00 E= 2.227742D-01
MO Center= -5.5D-01, 3.5D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.288530 6 C s 335 -8.867868 16 N s
188 -7.230135 7 N s 162 -4.740916 6 C pz
15 -4.335423 1 N px 43 -4.163101 2 N s
160 4.139533 6 C px 237 -3.359816 10 N s
287 3.177792 13 C px 44 3.130168 2 N px
Vector 94 Occ=0.000000D+00 E= 2.310001D-01
MO Center= -2.9D-01, 7.4D-02, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.807516 16 N s 43 8.722885 2 N s
159 -8.693749 6 C s 188 6.328066 7 N s
130 -5.019109 5 C s 237 -4.941334 10 N s
17 4.885473 1 N pz 160 -4.744629 6 C px
161 4.589334 6 C py 72 -4.188605 3 O s
Vector 95 Occ=0.000000D+00 E= 2.373420D-01
MO Center= 1.7D-01, -1.4D-01, -8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.103625 6 C s 286 -13.746633 13 C s
160 8.523684 6 C px 16 -5.700854 1 N py
43 -5.422195 2 N s 130 -5.145093 5 C s
132 4.570733 5 C py 289 -4.588550 13 C pz
188 -4.332734 7 N s 207 3.863442 8 H s
Vector 96 Occ=0.000000D+00 E= 2.415861D-01
MO Center= -2.2D-01, 7.0D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.733492 6 C s 130 -16.240919 5 C s
286 -5.368331 13 C s 132 -5.292065 5 C py
43 -5.134324 2 N s 162 -4.854503 6 C pz
189 4.144618 7 N px 14 3.945235 1 N s
287 3.940380 13 C px 131 3.834561 5 C px
Vector 97 Occ=0.000000D+00 E= 2.471307D-01
MO Center= -4.0D-01, -1.8D-01, 6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.263201 5 C s 335 -9.941783 16 N s
14 -9.421539 1 N s 160 5.504963 6 C px
207 4.865147 8 H s 217 -4.813047 9 H s
131 -3.514321 5 C px 286 -3.028568 13 C s
43 -2.902839 2 N s 126 2.872776 5 C s
Vector 98 Occ=0.000000D+00 E= 2.525583D-01
MO Center= 4.0D-02, 1.4D-03, 8.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.711157 5 C s 159 -29.948626 6 C s
132 8.597968 5 C py 286 -7.562563 13 C s
188 6.993135 7 N s 15 -6.670305 1 N px
160 -6.500502 6 C px 217 5.485156 9 H s
43 -4.805953 2 N s 266 -4.632355 12 H s
Vector 99 Occ=0.000000D+00 E= 2.567362D-01
MO Center= -2.5D-01, -1.9D-01, 6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.312141 6 C s 335 -10.129195 16 N s
43 -7.495008 2 N s 16 -5.473653 1 N py
160 5.452270 6 C px 190 -5.360913 7 N py
238 5.337650 10 N px 422 -5.082850 19 O s
188 5.044233 7 N s 237 4.938365 10 N s
Vector 100 Occ=0.000000D+00 E= 2.629114D-01
MO Center= 3.3D-01, 9.7D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 39.776650 13 C s 159 -25.017668 6 C s
335 -13.623325 16 N s 14 10.991284 1 N s
288 -8.422684 13 C py 160 -6.637473 6 C px
130 -5.138074 5 C s 132 -4.357680 5 C py
238 4.280362 10 N px 188 -4.217963 7 N s
Vector 101 Occ=0.000000D+00 E= 2.652401D-01
MO Center= 4.5D-01, -6.1D-02, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.179190 5 C s 14 -6.749253 1 N s
188 6.735858 7 N s 337 -5.656143 16 N py
286 4.963755 13 C s 364 -4.315969 17 O s
289 4.097677 13 C pz 393 3.594748 18 O s
256 -3.529948 11 H s 207 -3.265832 8 H s
Vector 102 Occ=0.000000D+00 E= 2.704309D-01
MO Center= 4.8D-01, 6.6D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.458388 13 C s 237 -16.579742 10 N s
335 13.565579 16 N s 14 7.133692 1 N s
43 -6.490487 2 N s 289 5.799797 13 C pz
16 -5.138425 1 N py 159 -4.605504 6 C s
305 -4.611232 14 H s 238 -4.264636 10 N px
Vector 103 Occ=0.000000D+00 E= 2.786474D-01
MO Center= 4.9D-01, 2.3D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.395997 16 N s 289 -5.987280 13 C pz
315 -4.623885 15 H s 238 -4.185557 10 N px
159 -3.746416 6 C s 314 -2.979218 15 H s
161 2.955930 6 C py 337 2.932896 16 N py
239 -2.899808 10 N py 207 2.523886 8 H s
Vector 104 Occ=0.000000D+00 E= 2.817604D-01
MO Center= 4.3D-01, 1.6D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.492206 10 N s 130 -15.392126 5 C s
335 -13.421317 16 N s 160 8.906772 6 C px
133 -7.115024 5 C pz 289 6.426417 13 C pz
207 6.371054 8 H s 305 -5.492775 14 H s
336 4.690939 16 N px 315 4.605504 15 H s
Vector 105 Occ=0.000000D+00 E= 2.853935D-01
MO Center= -2.3D-01, 4.7D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.559915 13 C s 130 -14.128479 5 C s
191 7.822195 7 N pz 188 -6.964428 7 N s
239 -6.794651 10 N py 422 5.697120 19 O s
315 -5.598079 15 H s 237 5.390996 10 N s
289 -5.162507 13 C pz 16 -4.927188 1 N py
Vector 106 Occ=0.000000D+00 E= 2.938992D-01
MO Center= -4.9D-01, -1.3D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.131560 2 N s 130 -22.175217 5 C s
14 -13.900053 1 N s 335 9.816855 16 N s
132 -8.842819 5 C py 16 8.378785 1 N py
131 8.330519 5 C px 15 8.019096 1 N px
240 -6.389637 10 N pz 256 -6.057408 11 H s
Vector 107 Occ=0.000000D+00 E= 2.953409D-01
MO Center= -2.9D-01, -1.1D-01, 4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 19.808233 13 C s 14 -15.002036 1 N s
335 -14.145972 16 N s 43 12.705038 2 N s
237 10.400573 10 N s 130 -9.719056 5 C s
239 -8.165023 10 N py 160 5.008376 6 C px
288 -4.465962 13 C py 101 -4.288224 4 O s
Vector 108 Occ=0.000000D+00 E= 3.006220D-01
MO Center= 5.6D-02, 2.2D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 36.038256 16 N s 237 -30.194778 10 N s
159 -18.135963 6 C s 188 13.137439 7 N s
286 11.993615 13 C s 240 -9.660333 10 N pz
43 9.359538 2 N s 130 -8.039682 5 C s
338 -6.755000 16 N pz 336 -6.484915 16 N px
Vector 109 Occ=0.000000D+00 E= 3.102078D-01
MO Center= -1.9D-01, -2.7D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.780532 2 N s 14 -26.722817 1 N s
130 16.489025 5 C s 188 -13.802581 7 N s
16 10.218480 1 N py 335 -9.666924 16 N s
15 8.136603 1 N px 237 -7.863066 10 N s
159 6.983803 6 C s 46 6.599675 2 N pz
Vector 110 Occ=0.000000D+00 E= 3.125116D-01
MO Center= 9.2D-01, 6.5D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 28.959558 16 N s 237 -15.612014 10 N s
130 -13.693621 5 C s 159 12.557647 6 C s
43 -11.423722 2 N s 240 -8.691388 10 N pz
14 7.577746 1 N s 188 -7.486060 7 N s
336 -7.122370 16 N px 337 -6.371689 16 N py
Vector 111 Occ=0.000000D+00 E= 3.168786D-01
MO Center= 8.0D-02, -5.5D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.708065 7 N s 256 9.797028 11 H s
159 -9.506169 6 C s 131 -9.288815 5 C px
160 -9.184495 6 C px 15 8.701404 1 N px
266 -8.717242 12 H s 43 7.954443 2 N s
132 7.686795 5 C py 133 -6.317072 5 C pz
Vector 112 Occ=0.000000D+00 E= 3.176783D-01
MO Center= -7.0D-03, 1.7D-02, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.968691 2 N s 14 -8.004835 1 N s
289 6.772588 13 C pz 159 -6.434375 6 C s
133 6.398582 5 C pz 72 -5.924880 3 O s
126 -5.841376 5 C s 266 5.734790 12 H s
16 5.462788 1 N py 46 5.332446 2 N pz
Vector 113 Occ=0.000000D+00 E= 3.238001D-01
MO Center= 2.0D-01, -8.0D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.065028 2 N s 335 16.417271 16 N s
14 -13.879273 1 N s 237 -13.110253 10 N s
286 -9.112474 13 C s 45 6.870098 2 N py
44 6.119714 2 N px 16 6.009223 1 N py
188 5.845559 7 N s 336 -5.835765 16 N px
Vector 114 Occ=0.000000D+00 E= 3.313231D-01
MO Center= 3.0D-01, -2.9D-02, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.125371 16 N s 237 -13.998165 10 N s
289 8.724238 13 C pz 240 -8.603685 10 N pz
315 6.538103 15 H s 188 6.244893 7 N s
131 -5.914242 5 C px 266 -5.715883 12 H s
43 -5.548277 2 N s 133 -5.146712 5 C pz
Vector 115 Occ=0.000000D+00 E= 3.342056D-01
MO Center= 2.2D-01, -3.4D-01, 5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.144974 16 N s 43 15.254918 2 N s
14 -12.936794 1 N s 159 -9.053043 6 C s
188 -8.539433 7 N s 160 -7.987643 6 C px
237 -7.306800 10 N s 238 -7.117109 10 N px
130 5.995691 5 C s 45 5.768420 2 N py
Vector 116 Occ=0.000000D+00 E= 3.403679D-01
MO Center= 1.1D-01, -3.3D-01, -6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.150380 1 N s 188 -12.904751 7 N s
335 11.110343 16 N s 422 11.101980 19 O s
43 -9.958133 2 N s 286 -9.455843 13 C s
130 9.232050 5 C s 131 -6.572991 5 C px
237 -6.242273 10 N s 191 5.795282 7 N pz
Vector 117 Occ=0.000000D+00 E= 3.440946D-01
MO Center= -1.4D-01, -1.2D-01, 6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.559926 7 N s 159 9.750118 6 C s
338 -7.086901 16 N pz 335 6.134105 16 N s
286 5.453938 13 C s 238 -5.348447 10 N px
440 3.969383 20 H s 155 3.664379 6 C s
132 -3.617260 5 C py 190 3.478050 7 N py
Vector 118 Occ=0.000000D+00 E= 3.476421D-01
MO Center= -4.1D-01, -1.6D-01, 4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.280407 2 N s 159 14.149719 6 C s
14 -12.860179 1 N s 16 9.733350 1 N py
188 -9.519112 7 N s 337 6.934669 16 N py
237 -5.623238 10 N s 101 -5.210823 4 O s
286 5.105663 13 C s 364 4.728867 17 O s
Vector 119 Occ=0.000000D+00 E= 3.529189D-01
MO Center= -4.3D-01, -7.3D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.816237 2 N s 159 -16.103105 6 C s
16 7.397048 1 N py 101 -7.274587 4 O s
393 -6.265334 18 O s 337 6.117609 16 N py
17 5.724851 1 N pz 162 5.640552 6 C pz
188 5.269981 7 N s 130 -4.959126 5 C s
Vector 120 Occ=0.000000D+00 E= 3.605542D-01
MO Center= -6.2D-01, -2.2D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.115657 6 C s 188 -21.671382 7 N s
130 -16.741777 5 C s 43 -14.112995 2 N s
237 13.027519 10 N s 286 8.762952 13 C s
335 -8.723927 16 N s 289 -8.558019 13 C pz
72 7.911858 3 O s 126 -7.913644 5 C s
Vector 121 Occ=0.000000D+00 E= 3.643393D-01
MO Center= 4.7D-01, -8.6D-02, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.746571 5 C s 159 -14.305823 6 C s
237 -7.939496 10 N s 155 -6.578719 6 C s
133 6.350402 5 C pz 43 -6.161099 2 N s
188 6.149373 7 N s 335 -5.850648 16 N s
160 -5.588239 6 C px 364 5.118560 17 O s
Vector 122 Occ=0.000000D+00 E= 3.729824D-01
MO Center= 9.1D-01, 2.0D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 27.505887 10 N s 335 -22.135947 16 N s
130 11.566949 5 C s 338 11.514003 16 N pz
188 -9.509771 7 N s 336 8.723191 16 N px
240 7.675609 10 N pz 238 7.208811 10 N px
393 -6.130028 18 O s 159 6.080972 6 C s
Vector 123 Occ=0.000000D+00 E= 3.787084D-01
MO Center= 4.9D-02, 4.5D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.429548 7 N s 14 -21.564233 1 N s
43 15.205855 2 N s 422 -13.886683 19 O s
237 13.494903 10 N s 282 -10.917780 13 C s
335 -10.295559 16 N s 191 -8.736440 7 N pz
190 -8.010194 7 N py 336 6.306345 16 N px
Vector 124 Occ=0.000000D+00 E= 3.918125D-01
MO Center= 5.2D-02, -5.8D-01, 7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.952357 1 N s 43 -30.055385 2 N s
130 -16.007234 5 C s 286 15.102974 13 C s
16 -11.370660 1 N py 364 -10.797699 17 O s
45 -10.398139 2 N py 335 8.833033 16 N s
188 -8.664199 7 N s 237 8.608494 10 N s
Vector 125 Occ=0.000000D+00 E= 4.012675D-01
MO Center= 1.0D-01, -7.2D-01, -1.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.058003 2 N s 101 -14.098098 4 O s
237 13.776791 10 N s 130 -13.269100 5 C s
286 10.239202 13 C s 393 7.660623 18 O s
337 -7.563831 16 N py 44 7.339020 2 N px
46 -6.948524 2 N pz 335 -6.692597 16 N s
Vector 126 Occ=0.000000D+00 E= 4.087290D-01
MO Center= -8.6D-02, -3.2D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.337635 6 C s 286 -15.444944 13 C s
188 -11.650696 7 N s 43 -10.216283 2 N s
155 8.470672 6 C s 422 8.127122 19 O s
130 7.741212 5 C s 335 -7.113033 16 N s
72 6.890833 3 O s 16 -5.972571 1 N py
Vector 127 Occ=0.000000D+00 E= 4.237483D-01
MO Center= -9.8D-02, -3.1D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.143463 2 N s 14 -33.836000 1 N s
15 17.481861 1 N px 130 -16.164624 5 C s
16 13.641301 1 N py 286 12.913255 13 C s
45 11.967510 2 N py 335 -11.688316 16 N s
238 8.548408 10 N px 159 -7.807754 6 C s
Vector 128 Occ=0.000000D+00 E= 4.245632D-01
MO Center= -2.0D-03, -8.2D-03, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -31.346681 16 N s 237 29.792804 10 N s
159 -13.278648 6 C s 422 11.845879 19 O s
336 9.641408 16 N px 286 9.117213 13 C s
43 -8.138480 2 N s 72 7.338598 3 O s
240 6.921070 10 N pz 338 6.495725 16 N pz
Vector 129 Occ=0.000000D+00 E= 4.343752D-01
MO Center= -4.4D-01, 2.4D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.185292 7 N s 422 -23.902041 19 O s
335 -22.325566 16 N s 14 14.806370 1 N s
364 12.391946 17 O s 43 -9.420207 2 N s
238 9.189988 10 N px 190 -8.697958 7 N py
191 -7.981053 7 N pz 337 7.839902 16 N py
Vector 130 Occ=0.000000D+00 E= 4.546607D-01
MO Center= -3.8D-02, 7.9D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.059973 7 N s 335 -10.823913 16 N s
422 -10.468957 19 O s 393 9.610059 18 O s
282 -7.428847 13 C s 286 -5.875772 13 C s
43 -5.724173 2 N s 184 5.689063 7 N s
337 -5.046314 16 N py 130 4.903320 5 C s
Vector 131 Occ=0.000000D+00 E= 4.701905D-01
MO Center= -7.9D-01, -1.0D+00, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.662294 3 O s 101 -17.761896 4 O s
188 -14.262641 7 N s 46 -12.357528 2 N pz
44 12.289072 2 N px 422 11.088036 19 O s
130 7.756913 5 C s 393 -7.331425 18 O s
126 6.967179 5 C s 237 -6.751114 10 N s
Vector 132 Occ=0.000000D+00 E= 4.742459D-01
MO Center= 1.2D+00, -2.3D-03, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 19.235163 18 O s 364 -18.962366 17 O s
337 -17.455802 16 N py 130 -10.444662 5 C s
286 10.304981 13 C s 101 -10.030436 4 O s
72 8.766481 3 O s 188 7.505601 7 N s
422 -7.195646 19 O s 44 5.096648 2 N px
Vector 133 Occ=0.000000D+00 E= 4.935656D-01
MO Center= -2.0D-01, 4.8D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.366908 16 N s 286 -10.997855 13 C s
422 7.308889 19 O s 237 -7.067165 10 N s
43 6.687550 2 N s 282 -5.491175 13 C s
155 -5.440828 6 C s 101 -4.743806 4 O s
240 -4.762325 10 N pz 159 -4.589204 6 C s
Vector 134 Occ=0.000000D+00 E= 5.063397D-01
MO Center= 5.1D-02, 6.4D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.549732 13 C s 159 -22.584057 6 C s
237 -15.265289 10 N s 282 13.388175 13 C s
130 10.674208 5 C s 160 -6.643412 6 C px
364 -6.502518 17 O s 72 -6.100967 3 O s
337 -6.041908 16 N py 238 5.465543 10 N px
center of mass
--------------
x = 0.03049167 y = -0.05407548 z = 0.02044583
moments of inertia (a.u.)
------------------
1916.690126577841 -629.878611508535 -443.954653909103
-629.878611508535 2325.972557262160 -164.895138837713
-443.954653909103 -164.895138837713 3370.874330762364
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.573419 -0.469983 -0.469983 0.366547
1 0 1 0 1.668011 0.844767 0.844767 -0.021523
1 0 0 1 -0.448809 -0.385634 -0.385634 0.322459
2 2 0 0 -62.135946 -515.967547 -515.967547 969.799147
2 1 1 0 -8.021397 -157.509386 -157.509386 306.997374
2 1 0 1 -4.216517 -111.624310 -111.624310 219.032104
2 0 2 0 -60.322602 -416.027421 -416.027421 771.732241
2 0 1 1 -3.689511 -41.689930 -41.689930 79.690349
2 0 0 2 -55.997994 -146.969834 -146.969834 237.941673
Line search:
step= 1.00 grad=-6.0D-05 hess= 2.4D-05 energy= -768.367548 mode=downhill
new step= 1.25 predicted energy= -768.367550
--------
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 N 7.0000 -0.49164524 -0.84345031 0.18891141
2 N 7.0000 -1.31373478 -1.87695514 -0.23367204
3 O 8.0000 -2.36972194 -2.04660134 0.36086862
4 O 8.0000 -0.87494867 -2.56984687 -1.14256626
5 C 6.0000 0.62274943 -0.52699525 -0.73413986
6 C 6.0000 -1.13101949 0.31151001 0.83686365
7 N 7.0000 -1.09569437 1.49758855 -0.00372470
8 H 1.0000 -2.15170323 0.03837260 1.07442457
9 H 1.0000 -0.60395947 0.55119948 1.75973710
10 N 7.0000 1.20307460 0.73381060 -0.33161151
11 H 1.0000 1.36780849 -1.31008724 -0.71278647
12 H 1.0000 0.24784743 -0.41013806 -1.75011237
13 C 6.0000 0.28167723 1.88402065 -0.32367886
14 H 1.0000 0.64858520 2.58844719 0.41484968
15 H 1.0000 0.27503341 2.34838004 -1.30525526
16 N 7.0000 2.17121149 0.68078410 0.69441027
17 O 8.0000 2.66548412 -0.40623519 0.93610628
18 O 8.0000 2.47457028 1.74380950 1.21427101
19 O 8.0000 -1.77011691 1.16266038 -1.23719653
20 H 1.0000 -2.53276478 1.75093852 -1.24104894
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 921.0959144254
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3891078619 -0.0357889105 0.3139533362
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 15438.4
Time prior to 1st pass: 15438.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3675410596 -1.69D+03 3.10D-05 5.57D-05 15631.1
d= 0,ls=0.0,diis 2 -768.3675495858 -8.53D-06 1.93D-05 1.47D-06 15823.7
d= 0,ls=0.0,diis 3 -768.3675494453 1.41D-07 8.74D-06 3.63D-06 16016.3
Total DFT energy = -768.367549445276
One electron energy = -2878.260345043142
Coulomb energy = 1285.122432370838
Exchange-Corr. energy = -96.325551198369
Nuclear repulsion energy = 921.095914425397
Numeric. integr. density = 99.999983363530
Total iterative time = 577.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028144D+01
MO Center= -1.1D+00, 3.1D-01, 8.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565316 6 C s 147 0.452748 6 C s
Vector 14 Occ=2.000000D+00 E=-1.279484D+00
MO Center= 2.3D+00, 6.6D-01, 8.1D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404278 16 N s 356 0.253951 17 O s
385 0.250880 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265819D+00
MO Center= -1.4D+00, -2.0D+00, -2.8D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407133 2 N s 93 0.250607 4 O s
64 0.247117 3 O s
Vector 16 Occ=2.000000D+00 E=-1.119994D+00
MO Center= -1.4D+00, 1.2D+00, -7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422126 19 O s 180 0.286776 7 N s
418 0.283107 19 O s
Vector 17 Occ=2.000000D+00 E=-1.099051D+00
MO Center= 2.4D+00, 6.8D-01, 9.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353491 18 O s 356 0.348386 17 O s
389 -0.252369 18 O s 360 0.249598 17 O s
329 -0.214966 16 N py 325 -0.152419 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083832D+00
MO Center= -1.5D+00, -2.1D+00, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.356381 3 O s 93 -0.344546 4 O s
68 0.256403 3 O s 97 -0.249816 4 O s
36 -0.151575 2 N px
Vector 19 Occ=2.000000D+00 E=-1.036634D+00
MO Center= 2.4D-01, 2.1D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.311947 10 N s 6 0.238460 1 N s
414 -0.188970 19 O s 122 0.162532 5 C s
233 0.154579 10 N s
Vector 20 Occ=2.000000D+00 E=-9.817549D-01
MO Center= 3.0D-02, -3.1D-01, 3.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.352765 1 N s 229 -0.290715 10 N s
Vector 21 Occ=2.000000D+00 E=-9.088216D-01
MO Center= -8.0D-01, 1.0D+00, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335575 7 N s 414 -0.258532 19 O s
418 -0.198132 19 O s 151 0.171563 6 C s
278 0.166454 13 C s 184 0.160367 7 N s
Vector 22 Occ=2.000000D+00 E=-7.920644D-01
MO Center= 7.6D-01, 4.8D-03, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.325195 5 C s 327 -0.197169 16 N s
Vector 23 Occ=2.000000D+00 E=-7.863892D-01
MO Center= -3.7D-01, 4.0D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.305950 13 C s 151 -0.266860 6 C s
35 0.160889 2 N s
Vector 24 Occ=2.000000D+00 E=-7.154709D-01
MO Center= -1.8D-01, 5.1D-01, -6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261664 7 N s 151 -0.186469 6 C s
278 -0.173973 13 C s
Vector 25 Occ=2.000000D+00 E=-6.618226D-01
MO Center= -2.4D-03, -4.5D-02, 2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205393 2 N s 229 0.186528 10 N s
6 -0.181951 1 N s 327 -0.169385 16 N s
64 -0.153915 3 O s
Vector 26 Occ=2.000000D+00 E=-6.155798D-01
MO Center= -2.3D-01, 5.8D-01, -6.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.168555 5 C s
Vector 27 Occ=2.000000D+00 E=-6.045526D-01
MO Center= 1.0D+00, 2.6D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.168974 16 N s 385 -0.166153 18 O s
389 -0.166758 18 O s 360 -0.165068 17 O s
328 0.163829 16 N px 356 -0.153283 17 O s
Vector 28 Occ=2.000000D+00 E=-6.014287D-01
MO Center= 6.9D-01, -5.9D-02, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 -0.176578 17 O s 330 0.173799 16 N pz
389 -0.173108 18 O s 97 -0.164297 4 O s
356 -0.164476 17 O s 35 0.163241 2 N s
93 -0.150929 4 O s 327 0.151017 16 N s
385 -0.150660 18 O s
Vector 29 Occ=2.000000D+00 E=-5.847805D-01
MO Center= -7.9D-02, -4.3D-02, 6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.133118 1 N pz 68 -0.123293 3 O s
231 -0.122978 10 N py 64 -0.121779 3 O s
Vector 30 Occ=2.000000D+00 E=-5.791588D-01
MO Center= -3.7D-01, -1.2D+00, -8.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.173970 4 O s 38 0.166864 2 N pz
93 0.166149 4 O s 36 0.153843 2 N px
68 0.150127 3 O s
Vector 31 Occ=2.000000D+00 E=-5.694466D-01
MO Center= 4.5D-01, -1.8D-01, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.156602 16 N px
Vector 32 Occ=2.000000D+00 E=-5.570934D-01
MO Center= -3.7D-02, 2.6D-01, -7.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.136997 10 N s 37 0.133199 2 N py
415 -0.130979 19 O px
Vector 33 Occ=2.000000D+00 E=-5.423194D-01
MO Center= 3.9D-01, -4.1D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.181405 17 O s 329 0.173259 16 N py
97 0.167441 4 O s 389 -0.166968 18 O s
Vector 34 Occ=2.000000D+00 E=-5.276100D-01
MO Center= -4.4D-01, -6.4D-01, 5.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.180620 3 O s 38 -0.163029 2 N pz
65 -0.159793 3 O px 97 -0.160555 4 O s
Vector 35 Occ=2.000000D+00 E=-5.087258D-01
MO Center= -8.4D-01, 8.0D-01, -5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.182361 19 O s 414 0.156310 19 O s
181 0.152955 7 N px
Vector 36 Occ=2.000000D+00 E=-4.861185D-01
MO Center= -5.6D-01, -1.5D-01, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177291 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.745571D-01
MO Center= -8.0D-02, 5.2D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.172367 19 O py 123 0.158724 5 C px
418 0.151134 19 O s
Vector 38 Occ=2.000000D+00 E=-4.624021D-01
MO Center= -7.8D-02, 1.2D+00, -4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.201189 13 C pz 313 -0.177555 15 H s
285 0.152280 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.552897D-01
MO Center= 2.4D-01, 2.5D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.165402 5 C py 254 -0.154611 11 H s
Vector 40 Occ=2.000000D+00 E=-4.434212D-01
MO Center= -8.0D-01, 5.4D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.217415 6 C px 205 -0.186982 8 H s
156 0.171851 6 C px 148 0.155931 6 C px
Vector 41 Occ=2.000000D+00 E=-3.766307D-01
MO Center= 5.6D-01, 1.5D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.174816 17 O pz 229 0.171940 10 N s
230 0.153479 10 N px 363 0.154032 17 O pz
234 0.151271 10 N px
Vector 42 Occ=2.000000D+00 E=-3.590961D-01
MO Center= 8.3D-01, -3.2D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.222981 10 N s 14 -0.171699 1 N s
386 0.162370 18 O px 357 0.157208 17 O px
Vector 43 Occ=2.000000D+00 E=-3.525967D-01
MO Center= -1.1D+00, 1.1D+00, -7.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.264432 19 O py 420 0.254193 19 O py
415 0.209310 19 O px 419 0.195238 19 O px
417 -0.187551 19 O pz 412 0.183444 19 O py
421 -0.180502 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.481095D-01
MO Center= 2.2D+00, 6.3D-01, 8.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.240562 18 O pz 43 0.223713 2 N s
359 0.222039 17 O pz 392 -0.217779 18 O pz
357 -0.202476 17 O px 363 0.199463 17 O pz
237 -0.186420 10 N s 361 -0.184133 17 O px
286 -0.175475 13 C s 386 0.170274 18 O px
Vector 45 Occ=2.000000D+00 E=-3.343415D-01
MO Center= -1.2D+00, -1.9D+00, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.204399 3 O py 96 0.199066 4 O pz
70 0.186374 3 O py 67 -0.182291 3 O pz
100 0.177812 4 O pz 94 0.176032 4 O px
335 0.174306 16 N s 159 0.171978 6 C s
71 -0.162087 3 O pz 98 0.159225 4 O px
Vector 46 Occ=2.000000D+00 E=-3.326447D-01
MO Center= -3.3D-01, -6.3D-01, 8.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184989 4 O py 386 -0.176811 18 O px
390 -0.169238 18 O px 99 0.161118 4 O py
Vector 47 Occ=2.000000D+00 E=-3.241900D-01
MO Center= 1.7D+00, 2.7D-01, 6.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.187236 17 O px 357 0.184710 17 O px
359 0.181923 17 O pz 363 0.176227 17 O pz
387 0.172877 18 O py 358 0.167123 17 O py
237 0.163935 10 N s
Vector 48 Occ=2.000000D+00 E=-3.175708D-01
MO Center= -9.5D-01, -1.5D+00, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.239326 3 O py 94 -0.237023 4 O px
70 0.229515 3 O py 98 -0.213038 4 O px
62 0.164853 3 O py 90 -0.165494 4 O px
237 0.158144 10 N s
Vector 49 Occ=2.000000D+00 E=-3.079040D-01
MO Center= -4.2D-01, -7.0D-01, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218317 1 N pz 13 0.182823 1 N pz
67 -0.175231 3 O pz 335 0.159107 16 N s
71 -0.157952 3 O pz 236 0.152180 10 N pz
Vector 50 Occ=2.000000D+00 E=-2.874641D-01
MO Center= -6.9D-01, 7.0D-01, -4.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.249047 7 N py 182 0.240569 7 N py
185 -0.167916 7 N px 178 0.164537 7 N py
Vector 51 Occ=0.000000D+00 E=-8.795823D-02
MO Center= 2.2D+00, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.484081 6 C s 334 0.321242 16 N pz
332 -0.304974 16 N px 286 -0.273943 13 C s
330 0.274365 16 N pz 328 -0.256645 16 N px
217 -0.210365 9 H s 363 -0.199941 17 O pz
390 0.194623 18 O px 237 0.192773 10 N s
Vector 52 Occ=0.000000D+00 E=-7.362175D-02
MO Center= -1.3D+00, -1.9D+00, -2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.541486 5 C s 159 -0.529104 6 C s
43 0.478342 2 N s 237 -0.320132 10 N s
42 -0.294550 2 N pz 286 0.276187 13 C s
16 0.262583 1 N py 38 -0.254806 2 N pz
41 0.255231 2 N py 40 -0.218983 2 N px
Vector 53 Occ=0.000000D+00 E=-3.025431D-02
MO Center= -2.0D+00, 1.9D+00, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.037451 13 C s 159 2.342396 6 C s
441 -0.901826 20 H s 43 -0.870848 2 N s
315 -0.723413 15 H s 207 -0.697928 8 H s
335 -0.662519 16 N s 188 -0.637714 7 N s
305 -0.563361 14 H s 266 -0.515847 12 H s
Vector 54 Occ=0.000000D+00 E=-4.497270D-03
MO Center= -2.9D-02, 1.4D+00, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.499079 13 C s 130 1.906549 5 C s
217 -1.615265 9 H s 315 -1.304892 15 H s
237 -1.215479 10 N s 256 -1.192189 11 H s
305 -1.117631 14 H s 441 0.963950 20 H s
14 -0.806558 1 N s 162 0.716218 6 C pz
Vector 55 Occ=0.000000D+00 E=-1.553442D-03
MO Center= -2.1D-02, 1.4D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.745770 6 C s 130 -3.326930 5 C s
315 3.052492 15 H s 286 -2.638103 13 C s
217 -2.020108 9 H s 266 1.766762 12 H s
289 1.738035 13 C pz 305 -1.342409 14 H s
207 -0.978307 8 H s 131 0.828826 5 C px
Vector 56 Occ=0.000000D+00 E= 8.534127D-03
MO Center= 2.6D-01, 1.1D+00, -9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.504469 5 C s 286 -6.599077 13 C s
266 -2.337497 12 H s 305 1.972165 14 H s
315 1.783321 15 H s 256 -1.566486 11 H s
14 -1.457104 1 N s 126 1.330837 5 C s
239 1.088073 10 N py 207 -1.042704 8 H s
Vector 57 Occ=0.000000D+00 E= 1.791381D-02
MO Center= -1.4D+00, 6.6D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.673838 8 H s 159 -2.792369 6 C s
188 -1.622135 7 N s 256 -1.563564 11 H s
286 1.550451 13 C s 160 1.477251 6 C px
130 1.422180 5 C s 161 1.388446 6 C py
217 -1.287430 9 H s 335 -1.127536 16 N s
Vector 58 Occ=0.000000D+00 E= 2.690961D-02
MO Center= 4.2D-01, 8.3D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.919220 6 C s 256 3.562186 11 H s
188 -3.449424 7 N s 217 -3.263327 9 H s
130 -2.862919 5 C s 286 -2.307053 13 C s
315 -2.275410 15 H s 305 2.169860 14 H s
160 2.152304 6 C px 266 -2.107866 12 H s
Vector 59 Occ=0.000000D+00 E= 3.177403D-02
MO Center= -8.2D-01, 1.5D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.267740 13 C s 207 -4.401674 8 H s
160 -3.323414 6 C px 256 -2.820381 11 H s
266 2.549274 12 H s 217 2.534786 9 H s
130 -2.442068 5 C s 288 -2.202370 13 C py
131 2.145279 5 C px 188 -2.019928 7 N s
Vector 60 Occ=0.000000D+00 E= 3.825828D-02
MO Center= 3.1D-01, 1.1D+00, -5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.572053 5 C s 305 -5.386651 14 H s
266 -5.257894 12 H s 159 -4.399241 6 C s
315 4.326433 15 H s 256 3.883242 11 H s
289 3.796336 13 C pz 131 -3.105454 5 C px
132 3.062725 5 C py 237 -2.173202 10 N s
Vector 61 Occ=0.000000D+00 E= 4.049454D-02
MO Center= 9.2D-01, 1.0D+00, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.672093 6 C s 286 -3.173158 13 C s
287 1.986067 13 C px 43 -1.926054 2 N s
217 -1.692301 9 H s 160 1.642573 6 C px
266 -1.491647 12 H s 207 1.367105 8 H s
130 1.340831 5 C s 240 1.234324 10 N pz
Vector 62 Occ=0.000000D+00 E= 5.585077D-02
MO Center= -4.4D-01, -2.2D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.022848 6 C s 188 -4.183275 7 N s
286 3.310252 13 C s 162 -2.233163 6 C pz
43 -2.033531 2 N s 256 -1.963941 11 H s
130 1.884316 5 C s 160 1.580159 6 C px
315 -1.502887 15 H s 14 -1.389888 1 N s
Vector 63 Occ=0.000000D+00 E= 6.920269D-02
MO Center= -1.8D-01, 6.2D-01, -6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.181478 6 C s 130 4.339863 5 C s
266 -3.969528 12 H s 188 -3.764045 7 N s
162 -2.965280 6 C pz 14 -2.558989 1 N s
133 -2.235474 5 C pz 217 2.016855 9 H s
132 1.809863 5 C py 315 -1.639899 15 H s
Vector 64 Occ=0.000000D+00 E= 7.377786D-02
MO Center= -6.7D-01, 1.4D+00, -5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.991759 5 C s 237 -5.348411 10 N s
315 4.037013 15 H s 217 -3.887003 9 H s
14 -3.839907 1 N s 289 3.705687 13 C pz
286 3.370956 13 C s 305 -3.301822 14 H s
422 -2.968938 19 O s 159 2.694266 6 C s
Vector 65 Occ=0.000000D+00 E= 8.421917D-02
MO Center= -3.0D-01, 4.0D-01, 1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.430505 5 C s 237 -4.766594 10 N s
207 -4.586755 8 H s 131 -4.132048 5 C px
160 -3.803392 6 C px 188 -3.357773 7 N s
266 -2.895774 12 H s 286 2.793900 13 C s
159 2.621546 6 C s 14 -2.486156 1 N s
Vector 66 Occ=0.000000D+00 E= 8.873705D-02
MO Center= -5.0D-01, 5.7D-01, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.690406 5 C s 286 8.770729 13 C s
315 -5.728321 15 H s 14 -5.032663 1 N s
188 -4.993809 7 N s 237 -4.302630 10 N s
159 -4.223868 6 C s 43 3.828785 2 N s
305 3.370350 14 H s 289 -3.152744 13 C pz
Vector 67 Occ=0.000000D+00 E= 9.010644D-02
MO Center= 2.0D-01, 5.5D-01, 8.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.656877 6 C s 130 -10.082728 5 C s
160 7.241028 6 C px 286 6.185936 13 C s
217 -5.952418 9 H s 237 -5.356795 10 N s
207 4.389547 8 H s 188 -3.539310 7 N s
43 -3.424226 2 N s 315 -2.659209 15 H s
Vector 68 Occ=0.000000D+00 E= 9.617285D-02
MO Center= 3.2D-03, -3.0D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.022526 16 N s 159 7.931879 6 C s
130 -6.874192 5 C s 207 -4.878155 8 H s
256 -4.857779 11 H s 131 4.730060 5 C px
43 4.439455 2 N s 237 -4.266766 10 N s
305 -3.959931 14 H s 266 3.475729 12 H s
Vector 69 Occ=0.000000D+00 E= 9.931174D-02
MO Center= 4.8D-01, 6.9D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.078917 6 C s 188 -6.166255 7 N s
266 5.828551 12 H s 43 -4.277011 2 N s
286 -4.174428 13 C s 288 4.115567 13 C py
305 -3.966015 14 H s 237 3.832312 10 N s
133 3.141737 5 C pz 160 3.113865 6 C px
Vector 70 Occ=0.000000D+00 E= 1.024733D-01
MO Center= -2.9D-01, -7.1D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.817162 1 N s 130 5.786413 5 C s
132 5.660770 5 C py 159 -4.557394 6 C s
256 4.481822 11 H s 335 -4.334430 16 N s
72 -3.690350 3 O s 44 -3.617186 2 N px
188 -3.168031 7 N s 45 -3.054428 2 N py
Vector 71 Occ=0.000000D+00 E= 1.056431D-01
MO Center= 4.5D-01, 1.3D+00, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.472583 13 C s 130 -16.402011 5 C s
14 8.049156 1 N s 159 -6.485315 6 C s
288 -4.916658 13 C py 132 -4.378810 5 C py
315 -4.366812 15 H s 188 -4.111025 7 N s
239 -3.903008 10 N py 237 3.318223 10 N s
Vector 72 Occ=0.000000D+00 E= 1.123536D-01
MO Center= -6.1D-01, 1.2D+00, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.096023 6 C s 237 13.162537 10 N s
130 -12.835527 5 C s 286 -12.754980 13 C s
43 -7.145564 2 N s 335 -5.585488 16 N s
162 -4.598125 6 C pz 133 -4.206602 5 C pz
16 -3.481611 1 N py 305 3.414819 14 H s
Vector 73 Occ=0.000000D+00 E= 1.143390D-01
MO Center= -1.9D-01, 8.7D-01, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.559845 9 H s 14 7.227444 1 N s
43 -7.023369 2 N s 159 -6.768893 6 C s
130 -6.235410 5 C s 162 -5.522032 6 C pz
188 -4.256132 7 N s 131 2.588826 5 C px
266 2.451312 12 H s 393 2.454053 18 O s
Vector 74 Occ=0.000000D+00 E= 1.165843D-01
MO Center= 1.1D+00, 3.2D-01, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.598593 5 C s 256 -6.826616 11 H s
286 -5.514193 13 C s 133 4.789471 5 C pz
159 -4.555246 6 C s 43 3.932550 2 N s
131 3.740083 5 C px 337 3.528551 16 N py
266 3.248417 12 H s 393 -3.168892 18 O s
Vector 75 Occ=0.000000D+00 E= 1.212934D-01
MO Center= -8.0D-01, 2.1D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.307402 5 C s 207 -5.708118 8 H s
217 5.425502 9 H s 160 -5.157088 6 C px
188 3.718130 7 N s 315 -3.592201 15 H s
43 -2.850131 2 N s 286 2.728593 13 C s
16 -2.318792 1 N py 288 2.233440 13 C py
Vector 76 Occ=0.000000D+00 E= 1.225327D-01
MO Center= -6.2D-01, -4.5D-02, -7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.259901 5 C s 286 -8.568776 13 C s
207 7.032469 8 H s 160 6.235744 6 C px
266 -5.942817 12 H s 43 -4.710712 2 N s
289 -3.981303 13 C pz 237 3.537107 10 N s
288 3.448055 13 C py 15 -3.266953 1 N px
Vector 77 Occ=0.000000D+00 E= 1.295204D-01
MO Center= -5.9D-01, -1.3D-01, -6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.457651 6 C s 130 8.598601 5 C s
160 -6.908227 6 C px 237 -6.208460 10 N s
286 5.859067 13 C s 207 -5.390883 8 H s
335 5.293433 16 N s 289 5.143093 13 C pz
266 -4.045150 12 H s 315 3.961129 15 H s
Vector 78 Occ=0.000000D+00 E= 1.319636D-01
MO Center= -7.4D-02, 4.4D-01, -9.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.232627 5 C s 159 -10.190203 6 C s
315 8.212581 15 H s 188 7.991771 7 N s
266 -7.537325 12 H s 289 7.574491 13 C pz
305 -6.352323 14 H s 43 4.389401 2 N s
133 -4.307486 5 C pz 14 -3.539081 1 N s
Vector 79 Occ=0.000000D+00 E= 1.373626D-01
MO Center= 3.3D-01, -2.1D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.224759 6 C s 256 -7.120564 11 H s
131 5.340559 5 C px 132 -4.865970 5 C py
188 -4.777317 7 N s 305 4.782185 14 H s
337 -4.008832 16 N py 364 -3.487244 17 O s
126 3.409201 5 C s 239 3.261055 10 N py
Vector 80 Occ=0.000000D+00 E= 1.422474D-01
MO Center= 2.5D-01, 1.9D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.381758 13 C s 188 -6.576525 7 N s
159 -5.387707 6 C s 335 -4.719773 16 N s
256 -4.635648 11 H s 72 -4.436555 3 O s
132 -4.193314 5 C py 305 -3.866146 14 H s
46 3.449048 2 N pz 237 3.446037 10 N s
Vector 81 Occ=0.000000D+00 E= 1.521064D-01
MO Center= -3.3D-01, 3.7D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.312384 7 N s 159 13.250574 6 C s
14 -9.006263 1 N s 422 7.439331 19 O s
237 6.491312 10 N s 266 -5.350750 12 H s
286 -5.188447 13 C s 337 4.877633 16 N py
256 4.669758 11 H s 335 -4.646267 16 N s
Vector 82 Occ=0.000000D+00 E= 1.624256D-01
MO Center= -2.9D-02, -5.3D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.504911 2 N s 14 -11.953574 1 N s
44 6.405567 2 N px 159 -6.380777 6 C s
286 6.173721 13 C s 16 5.321561 1 N py
130 -5.263341 5 C s 217 3.581512 9 H s
17 3.548573 1 N pz 72 3.550997 3 O s
Vector 83 Occ=0.000000D+00 E= 1.671598D-01
MO Center= 2.3D-01, -1.2D-01, 8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.546269 2 N s 14 -12.574432 1 N s
130 -11.777024 5 C s 159 7.466400 6 C s
132 -6.813641 5 C py 393 5.862638 18 O s
45 5.802514 2 N py 46 5.823693 2 N pz
337 -5.697946 16 N py 364 -5.407567 17 O s
Vector 84 Occ=0.000000D+00 E= 1.700884D-01
MO Center= 1.3D-01, -1.6D-02, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.642362 5 C s 159 -14.469075 6 C s
237 -10.418326 10 N s 335 9.197876 16 N s
72 -6.552534 3 O s 101 5.815253 4 O s
46 5.301500 2 N pz 188 5.006867 7 N s
337 4.767447 16 N py 44 -4.718296 2 N px
Vector 85 Occ=0.000000D+00 E= 1.754395D-01
MO Center= -4.7D-01, 6.5D-01, -4.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.157526 5 C s 335 -7.473681 16 N s
43 5.622101 2 N s 14 -3.369178 1 N s
188 2.837601 7 N s 101 -2.639233 4 O s
238 2.518059 10 N px 239 2.253728 10 N py
217 -2.231301 9 H s 422 -2.133269 19 O s
Vector 86 Occ=0.000000D+00 E= 1.776236D-01
MO Center= -8.3D-01, -1.2D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.589782 13 C s 188 -9.887124 7 N s
130 -7.081914 5 C s 155 5.849928 6 C s
422 5.764282 19 O s 288 -5.659751 13 C py
190 4.655261 7 N py 159 -4.418814 6 C s
282 3.630722 13 C s 132 -2.670230 5 C py
Vector 87 Occ=0.000000D+00 E= 1.867036D-01
MO Center= -4.2D-03, 3.4D-01, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.738169 10 N s 335 -9.472114 16 N s
286 -8.916266 13 C s 188 8.555429 7 N s
43 7.156470 2 N s 14 -5.372591 1 N s
130 4.701142 5 C s 282 -4.654553 13 C s
161 4.241535 6 C py 288 3.744469 13 C py
Vector 88 Occ=0.000000D+00 E= 1.968105D-01
MO Center= 6.6D-01, 1.8D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.302887 2 N s 14 -8.639161 1 N s
130 8.118263 5 C s 188 7.354629 7 N s
238 6.479555 10 N px 237 -4.809407 10 N s
126 4.490299 5 C s 217 -3.663465 9 H s
286 -3.580840 13 C s 335 -3.567400 16 N s
Vector 89 Occ=0.000000D+00 E= 2.016476D-01
MO Center= 8.6D-01, 3.8D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.931780 6 C s 130 9.683995 5 C s
237 -8.835429 10 N s 335 8.013632 16 N s
43 -7.885892 2 N s 188 -6.376629 7 N s
266 -4.099437 12 H s 338 -3.712144 16 N pz
162 -3.653762 6 C pz 315 3.057846 15 H s
Vector 90 Occ=0.000000D+00 E= 2.068083D-01
MO Center= 1.3D-01, 2.1D-01, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 16.299555 13 C s 43 13.120593 2 N s
130 -11.610430 5 C s 159 -8.573246 6 C s
337 -5.261852 16 N py 288 -4.898039 13 C py
393 3.990401 18 O s 160 -3.889102 6 C px
15 3.807329 1 N px 16 3.788419 1 N py
Vector 91 Occ=0.000000D+00 E= 2.090645D-01
MO Center= -3.4D-02, 1.2D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.427943 2 N s 130 -6.624661 5 C s
131 5.927312 5 C px 286 4.802534 13 C s
188 4.049598 7 N s 256 -3.743855 11 H s
266 3.479564 12 H s 15 3.396974 1 N px
159 -3.122164 6 C s 287 -3.058496 13 C px
Vector 92 Occ=0.000000D+00 E= 2.207195D-01
MO Center= -3.1D-01, 3.4D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.791366 13 C s 130 -10.356181 5 C s
335 -7.593314 16 N s 14 6.022667 1 N s
337 -5.769959 16 N py 288 -5.338187 13 C py
133 -5.128266 5 C pz 160 4.721855 6 C px
393 4.326200 18 O s 207 4.133566 8 H s
Vector 93 Occ=0.000000D+00 E= 2.227905D-01
MO Center= -5.6D-01, 3.1D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.270279 6 C s 335 -8.704506 16 N s
188 -7.163578 7 N s 162 -4.763135 6 C pz
15 -4.340847 1 N px 43 -4.115762 2 N s
160 4.035808 6 C px 237 -3.411672 10 N s
44 3.192913 2 N px 287 3.198539 13 C px
Vector 94 Occ=0.000000D+00 E= 2.310007D-01
MO Center= -3.0D-01, 7.1D-02, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.821897 16 N s 43 8.747559 2 N s
159 -8.573114 6 C s 188 6.298265 7 N s
130 -5.139485 5 C s 237 -4.978425 10 N s
17 4.859515 1 N pz 160 -4.728678 6 C px
161 4.585549 6 C py 72 -4.183464 3 O s
Vector 95 Occ=0.000000D+00 E= 2.373262D-01
MO Center= 1.8D-01, -1.3D-01, -9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.167340 6 C s 286 -13.832864 13 C s
160 8.526997 6 C px 16 -5.695239 1 N py
43 -5.423660 2 N s 130 -5.136631 5 C s
132 4.589069 5 C py 289 -4.591555 13 C pz
188 -4.356813 7 N s 207 3.857075 8 H s
Vector 96 Occ=0.000000D+00 E= 2.415259D-01
MO Center= -2.2D-01, 7.0D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.730125 6 C s 130 -16.185670 5 C s
286 -5.449200 13 C s 132 -5.284342 5 C py
43 -5.142550 2 N s 162 -4.827833 6 C pz
189 4.139696 7 N px 14 3.927349 1 N s
287 3.939513 13 C px 131 3.812736 5 C px
Vector 97 Occ=0.000000D+00 E= 2.470784D-01
MO Center= -4.0D-01, -1.8D-01, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.356488 5 C s 335 -9.903091 16 N s
14 -9.402149 1 N s 160 5.492000 6 C px
207 4.868887 8 H s 217 -4.815300 9 H s
131 -3.555463 5 C px 286 -3.067661 13 C s
43 -2.892994 2 N s 126 2.866011 5 C s
Vector 98 Occ=0.000000D+00 E= 2.525356D-01
MO Center= 3.4D-02, 2.6D-03, 9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.663300 5 C s 159 -30.093205 6 C s
132 8.578231 5 C py 286 -7.477105 13 C s
188 6.987849 7 N s 15 -6.671118 1 N px
160 -6.538457 6 C px 217 5.506923 9 H s
43 -4.724121 2 N s 266 -4.634685 12 H s
Vector 99 Occ=0.000000D+00 E= 2.567433D-01
MO Center= -2.5D-01, -1.9D-01, 6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.172151 6 C s 335 -10.193442 16 N s
43 -7.495548 2 N s 16 -5.489082 1 N py
160 5.439669 6 C px 190 -5.383963 7 N py
238 5.343859 10 N px 188 5.118812 7 N s
422 -5.111007 19 O s 237 4.915049 10 N s
Vector 100 Occ=0.000000D+00 E= 2.629236D-01
MO Center= 3.3D-01, 9.7D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 39.703933 13 C s 159 -24.921456 6 C s
335 -13.680177 16 N s 14 11.103795 1 N s
288 -8.420303 13 C py 160 -6.576833 6 C px
130 -5.362965 5 C s 132 -4.346011 5 C py
188 -4.318310 7 N s 238 4.318209 10 N px
Vector 101 Occ=0.000000D+00 E= 2.652346D-01
MO Center= 4.5D-01, -6.2D-02, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.049930 5 C s 188 6.640562 7 N s
14 -6.549008 1 N s 286 5.642146 13 C s
337 -5.654211 16 N py 364 -4.312988 17 O s
289 4.178964 13 C pz 256 -3.562816 11 H s
393 3.576079 18 O s 207 -3.296582 8 H s
Vector 102 Occ=0.000000D+00 E= 2.703844D-01
MO Center= 4.8D-01, 6.5D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.420835 13 C s 237 -16.562911 10 N s
335 13.544953 16 N s 14 7.161108 1 N s
43 -6.487691 2 N s 289 5.771126 13 C pz
16 -5.112847 1 N py 159 -4.599586 6 C s
305 -4.586657 14 H s 238 -4.251225 10 N px
Vector 103 Occ=0.000000D+00 E= 2.786600D-01
MO Center= 4.9D-01, 2.3D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.514668 16 N s 289 -5.982581 13 C pz
315 -4.637068 15 H s 238 -4.194128 10 N px
159 -3.760283 6 C s 314 -2.982587 15 H s
337 2.954338 16 N py 161 2.934258 6 C py
239 -2.915589 10 N py 130 2.477957 5 C s
Vector 104 Occ=0.000000D+00 E= 2.817395D-01
MO Center= 4.3D-01, 1.6D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.528674 10 N s 130 -15.522040 5 C s
335 -13.363923 16 N s 160 8.894113 6 C px
133 -7.123619 5 C pz 207 6.361613 8 H s
289 6.386775 13 C pz 305 -5.477198 14 H s
336 4.678861 16 N px 315 4.566404 15 H s
Vector 105 Occ=0.000000D+00 E= 2.853587D-01
MO Center= -2.4D-01, 4.8D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.463055 13 C s 130 -13.963209 5 C s
191 7.833094 7 N pz 188 -6.915188 7 N s
239 -6.784140 10 N py 422 5.704928 19 O s
315 -5.609228 15 H s 237 5.217909 10 N s
289 -5.196912 13 C pz 16 -4.896656 1 N py
Vector 106 Occ=0.000000D+00 E= 2.938903D-01
MO Center= -4.9D-01, -1.3D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.175367 2 N s 130 -22.118613 5 C s
14 -13.901441 1 N s 335 9.937456 16 N s
132 -8.844353 5 C py 16 8.421403 1 N py
131 8.319383 5 C px 15 8.029932 1 N px
240 -6.413038 10 N pz 256 -6.061736 11 H s
Vector 107 Occ=0.000000D+00 E= 2.953097D-01
MO Center= -2.9D-01, -1.1D-01, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 19.818676 13 C s 14 -14.942835 1 N s
335 -14.347431 16 N s 43 12.604010 2 N s
237 10.605465 10 N s 130 -9.780345 5 C s
239 -8.190163 10 N py 160 4.998266 6 C px
288 -4.483989 13 C py 101 -4.309133 4 O s
Vector 108 Occ=0.000000D+00 E= 3.006215D-01
MO Center= 5.8D-02, 2.3D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 36.005168 16 N s 237 -30.309650 10 N s
159 -18.092458 6 C s 188 13.022470 7 N s
286 12.070280 13 C s 43 9.631314 2 N s
240 -9.656841 10 N pz 130 -7.913074 5 C s
338 -6.758136 16 N pz 336 -6.487553 16 N px
Vector 109 Occ=0.000000D+00 E= 3.101688D-01
MO Center= -1.8D-01, -2.6D-01, -6.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.648369 2 N s 14 -26.683394 1 N s
130 16.469397 5 C s 188 -13.978560 7 N s
16 10.208769 1 N py 335 -9.883913 16 N s
15 8.072418 1 N px 237 -7.671262 10 N s
159 7.220559 6 C s 46 6.557489 2 N pz
Vector 110 Occ=0.000000D+00 E= 3.124923D-01
MO Center= 9.1D-01, 6.4D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 28.851967 16 N s 237 -15.452861 10 N s
130 -13.788116 5 C s 159 12.559468 6 C s
43 -11.689912 2 N s 240 -8.656995 10 N pz
14 7.766152 1 N s 188 -7.469161 7 N s
336 -7.091280 16 N px 337 -6.381942 16 N py
Vector 111 Occ=0.000000D+00 E= 3.168650D-01
MO Center= 9.3D-02, -5.6D-01, -8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.719506 7 N s 256 9.837812 11 H s
159 -9.696770 6 C s 131 -9.235148 5 C px
160 -9.227083 6 C px 15 8.827063 1 N px
43 8.662176 2 N s 266 -8.479317 12 H s
132 7.830091 5 C py 207 -6.122612 8 H s
Vector 112 Occ=0.000000D+00 E= 3.176842D-01
MO Center= -1.4D-02, 3.0D-02, -6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.558024 2 N s 14 -7.747912 1 N s
133 6.650180 5 C pz 289 6.644028 13 C pz
266 6.093429 12 H s 159 -6.013533 6 C s
72 -5.837197 3 O s 126 -5.729705 5 C s
16 5.477664 1 N py 46 5.202921 2 N pz
Vector 113 Occ=0.000000D+00 E= 3.238489D-01
MO Center= 2.0D-01, -8.0D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.073542 2 N s 335 16.421642 16 N s
14 -13.921190 1 N s 237 -13.143532 10 N s
286 -9.090362 13 C s 45 6.860040 2 N py
44 6.139090 2 N px 16 6.022074 1 N py
336 -5.847573 16 N px 188 5.804567 7 N s
Vector 114 Occ=0.000000D+00 E= 3.313097D-01
MO Center= 3.0D-01, -2.9D-02, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.093221 16 N s 237 -13.982936 10 N s
289 8.718809 13 C pz 240 -8.605819 10 N pz
315 6.527282 15 H s 188 6.181913 7 N s
131 -5.922909 5 C px 266 -5.714060 12 H s
43 -5.549729 2 N s 133 -5.142017 5 C pz
Vector 115 Occ=0.000000D+00 E= 3.342377D-01
MO Center= 2.2D-01, -3.4D-01, 5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.208060 16 N s 43 15.319034 2 N s
14 -12.942309 1 N s 159 -9.097850 6 C s
188 -8.530406 7 N s 160 -7.999634 6 C px
237 -7.302242 10 N s 238 -7.114078 10 N px
130 5.924069 5 C s 45 5.787257 2 N py
Vector 116 Occ=0.000000D+00 E= 3.403357D-01
MO Center= 1.0D-01, -3.3D-01, -7.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.301808 1 N s 188 -12.839425 7 N s
335 11.104301 16 N s 422 11.101834 19 O s
43 -10.129966 2 N s 286 -9.469981 13 C s
130 9.182123 5 C s 131 -6.594300 5 C px
237 -6.278104 10 N s 191 5.797116 7 N pz
Vector 117 Occ=0.000000D+00 E= 3.440663D-01
MO Center= -1.4D-01, -1.3D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.574189 7 N s 159 9.675164 6 C s
338 -7.082215 16 N pz 335 6.255943 16 N s
238 -5.348298 10 N px 286 5.322168 13 C s
440 3.918678 20 H s 155 3.690716 6 C s
132 -3.631979 5 C py 190 3.502829 7 N py
Vector 118 Occ=0.000000D+00 E= 3.476351D-01
MO Center= -4.0D-01, -1.5D-01, 4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.242840 2 N s 159 14.260534 6 C s
14 -12.858716 1 N s 16 9.723743 1 N py
188 -9.729555 7 N s 337 6.925324 16 N py
237 -5.648572 10 N s 101 -5.206850 4 O s
286 5.215917 13 C s 364 4.695507 17 O s
Vector 119 Occ=0.000000D+00 E= 3.529109D-01
MO Center= -4.3D-01, -7.3D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.854649 2 N s 159 -16.075350 6 C s
16 7.439876 1 N py 101 -7.257580 4 O s
393 -6.252799 18 O s 337 6.120065 16 N py
17 5.716052 1 N pz 162 5.624207 6 C pz
188 5.272067 7 N s 130 -4.873670 5 C s
Vector 120 Occ=0.000000D+00 E= 3.605686D-01
MO Center= -6.1D-01, -2.2D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.126119 6 C s 188 -21.753045 7 N s
130 -16.798277 5 C s 43 -14.205456 2 N s
237 13.030460 10 N s 286 8.741491 13 C s
335 -8.656877 16 N s 289 -8.570190 13 C pz
72 7.886936 3 O s 126 -7.906127 5 C s
Vector 121 Occ=0.000000D+00 E= 3.643409D-01
MO Center= 4.7D-01, -8.3D-02, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.624122 5 C s 159 -14.203015 6 C s
237 -8.059789 10 N s 155 -6.563517 6 C s
133 6.329739 5 C pz 43 -6.242812 2 N s
188 6.033353 7 N s 335 -5.694024 16 N s
160 -5.572028 6 C px 14 5.106264 1 N s
Vector 122 Occ=0.000000D+00 E= 3.730351D-01
MO Center= 9.1D-01, 1.9D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 27.455610 10 N s 335 -22.084716 16 N s
130 11.750827 5 C s 338 11.498269 16 N pz
188 -9.478141 7 N s 336 8.703747 16 N px
240 7.655072 10 N pz 238 7.181550 10 N px
393 -6.146071 18 O s 159 5.984950 6 C s
Vector 123 Occ=0.000000D+00 E= 3.787125D-01
MO Center= 4.3D-02, 4.5D-01, 7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.356715 7 N s 14 -21.531490 1 N s
43 15.119735 2 N s 422 -13.843109 19 O s
237 13.519104 10 N s 282 -10.899193 13 C s
335 -10.384377 16 N s 191 -8.720778 7 N pz
190 -7.989059 7 N py 336 6.321824 16 N px
Vector 124 Occ=0.000000D+00 E= 3.918529D-01
MO Center= 5.0D-02, -5.9D-01, 7.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.934899 1 N s 43 -29.878979 2 N s
130 -16.185601 5 C s 286 15.198326 13 C s
16 -11.401483 1 N py 364 -10.831704 17 O s
45 -10.398019 2 N py 335 8.861156 16 N s
188 -8.641160 7 N s 237 8.641448 10 N s
Vector 125 Occ=0.000000D+00 E= 4.012214D-01
MO Center= 8.7D-02, -7.2D-01, -8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.293878 2 N s 101 -14.148914 4 O s
237 13.862069 10 N s 130 -12.981387 5 C s
286 9.852598 13 C s 393 7.590702 18 O s
337 -7.467635 16 N py 44 7.419253 2 N px
46 -6.966843 2 N pz 335 -6.945974 16 N s
Vector 126 Occ=0.000000D+00 E= 4.087115D-01
MO Center= -8.1D-02, -3.2D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.363423 6 C s 286 -15.606942 13 C s
188 -11.582620 7 N s 43 -10.378595 2 N s
155 8.517770 6 C s 422 8.110119 19 O s
130 7.990680 5 C s 72 6.847553 3 O s
335 -6.855633 16 N s 16 -5.896741 1 N py
Vector 127 Occ=0.000000D+00 E= 4.236381D-01
MO Center= -1.2D-01, -2.8D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.867629 2 N s 14 -33.751917 1 N s
15 17.410936 1 N px 130 -16.267612 5 C s
16 13.665710 1 N py 286 13.237190 13 C s
335 -12.779541 16 N s 45 11.839154 2 N py
238 8.622436 10 N px 159 -8.256006 6 C s
Vector 128 Occ=0.000000D+00 E= 4.245071D-01
MO Center= 2.2D-02, -3.8D-02, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -31.049730 16 N s 237 29.881471 10 N s
159 -12.836210 6 C s 422 11.651817 19 O s
43 -9.726335 2 N s 336 9.615137 16 N px
286 8.609729 13 C s 72 7.431802 3 O s
240 6.977710 10 N pz 338 6.378829 16 N pz
Vector 129 Occ=0.000000D+00 E= 4.343174D-01
MO Center= -4.3D-01, 2.4D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.214642 7 N s 422 -23.937382 19 O s
335 -22.329143 16 N s 14 14.753534 1 N s
364 12.381463 17 O s 43 -9.302392 2 N s
238 9.179264 10 N px 190 -8.704645 7 N py
191 -7.989711 7 N pz 337 7.832162 16 N py
Vector 130 Occ=0.000000D+00 E= 4.546342D-01
MO Center= -3.2D-02, 8.0D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.953593 7 N s 335 -10.615675 16 N s
422 -10.422381 19 O s 393 9.630101 18 O s
282 -7.431141 13 C s 286 -5.898328 13 C s
184 5.691705 7 N s 43 -5.636863 2 N s
337 -5.090770 16 N py 130 4.841740 5 C s
Vector 131 Occ=0.000000D+00 E= 4.701599D-01
MO Center= -8.1D-01, -1.1D+00, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.728941 3 O s 101 -17.826649 4 O s
188 -14.261381 7 N s 46 -12.404250 2 N pz
44 12.315857 2 N px 422 11.076945 19 O s
130 7.675359 5 C s 393 -7.208182 18 O s
126 6.960149 5 C s 237 -6.783023 10 N s
Vector 132 Occ=0.000000D+00 E= 4.742067D-01
MO Center= 1.2D+00, 1.1D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 19.255651 18 O s 364 -18.972067 17 O s
337 -17.472047 16 N py 130 -10.436865 5 C s
286 10.272948 13 C s 101 -9.918574 4 O s
72 8.633472 3 O s 188 7.599965 7 N s
422 -7.258201 19 O s 44 5.005571 2 N px
Vector 133 Occ=0.000000D+00 E= 4.935936D-01
MO Center= -2.0D-01, 4.8D-01, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.400319 16 N s 286 -10.998500 13 C s
422 7.302798 19 O s 237 -7.091603 10 N s
43 6.704718 2 N s 282 -5.493648 13 C s
155 -5.437091 6 C s 240 -4.767655 10 N pz
101 -4.728347 4 O s 159 -4.605044 6 C s
Vector 134 Occ=0.000000D+00 E= 5.063743D-01
MO Center= 5.3D-02, 6.4D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.555587 13 C s 159 -22.510337 6 C s
237 -15.230250 10 N s 282 13.390169 13 C s
130 10.591339 5 C s 160 -6.641812 6 C px
364 -6.529863 17 O s 72 -6.090246 3 O s
337 -6.074789 16 N py 238 5.472071 10 N px
center of mass
--------------
x = 0.03074029 y = -0.05423282 z = 0.02035134
moments of inertia (a.u.)
------------------
1917.066059683609 -630.572103259234 -443.445615739903
-630.572103259234 2325.833300672538 -164.175630053055
-443.445615739903 -164.175630053055 3371.306076216176
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.574641 -0.481874 -0.481874 0.389108
1 0 1 0 1.668222 0.852006 0.852006 -0.035789
1 0 0 1 -0.448912 -0.381432 -0.381432 0.313953
2 2 0 0 -62.131271 -515.955719 -515.955719 969.780167
2 1 1 0 -8.029643 -157.690787 -157.690787 307.351931
2 1 0 1 -4.213043 -111.497676 -111.497676 218.782309
2 0 2 0 -60.338934 -416.153107 -416.153107 771.967279
2 0 1 1 -3.679129 -41.510062 -41.510062 79.340994
2 0 0 2 -56.000564 -146.946133 -146.946133 237.891702
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.929075 -1.593890 0.356991 -0.000979 -0.000166 -0.000088
2 N -2.482599 -3.546931 -0.441576 0.000950 -0.000201 -0.001082
3 O -4.478125 -3.867516 0.681943 -0.000992 -0.000756 0.000461
4 O -1.653413 -4.856306 -2.159137 -0.000555 0.001070 0.000859
5 C 1.176826 -0.995877 -1.387323 0.000678 0.000581 0.001051
6 C -2.137317 0.588669 1.581443 0.000775 -0.000734 -0.000508
7 N -2.070562 2.830032 -0.007039 -0.000070 0.000394 0.000617
8 H -4.066130 0.072514 2.030368 -0.000079 0.000006 0.000335
9 H -1.141318 1.041616 3.325421 -0.000069 0.000118 -0.000203
10 N 2.273481 1.386701 -0.626655 0.000557 0.000559 0.000512
11 H 2.584783 -2.475706 -1.346971 0.000191 0.000033 -0.000686
12 H 0.468364 -0.775049 -3.307233 0.000184 -0.000186 -0.000177
13 C 0.532293 3.560283 -0.611664 -0.000272 -0.000404 -0.000517
14 H 1.225648 4.891456 0.783952 0.000340 0.000189 0.000069
15 H 0.519738 4.437795 -2.466575 0.000040 -0.000404 -0.000266
16 N 4.102995 1.286495 1.312245 -0.000313 -0.000448 -0.000222
17 O 5.037035 -0.767673 1.768984 0.000042 0.000141 0.000094
18 O 4.676260 3.295322 2.294639 -0.000287 0.000156 -0.000064
19 O -3.345036 2.197110 -2.337962 -0.000149 -0.000109 -0.000199
20 H -4.786231 3.308794 -2.345242 0.000007 0.000160 0.000014
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.47 | 511.96 |
----------------------------------------
| WALL | 0.47 | 512.75 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -768.36754945 -3.7D-05 0.00144 0.00026 0.00807 0.02368 16600.1
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38656 0.00020
2 Stretch 1 5 1.48123 0.00080
3 Stretch 1 6 1.47057 -0.00051
4 Stretch 2 3 1.22367 0.00119
5 Stretch 2 4 1.22422 -0.00144
6 Stretch 5 10 1.44514 -0.00015
7 Stretch 5 11 1.08111 0.00009
8 Stretch 5 12 1.08922 0.00008
9 Stretch 6 7 1.45417 0.00024
10 Stretch 6 8 1.08297 0.00015
11 Stretch 6 9 1.08947 -0.00018
12 Stretch 7 13 1.46590 0.00014
13 Stretch 7 19 1.44516 0.00021
14 Stretch 10 13 1.47378 -0.00045
15 Stretch 10 16 1.41167 -0.00051
16 Stretch 13 14 1.08456 0.00029
17 Stretch 13 15 1.08589 0.00007
18 Stretch 16 17 1.21833 -0.00009
19 Stretch 16 18 1.22160 0.00004
20 Stretch 19 20 0.96318 0.00009
21 Bend 1 2 3 117.83401 0.00047
22 Bend 1 2 4 115.82565 -0.00030
23 Bend 1 5 10 108.35686 0.00009
24 Bend 1 5 11 110.57461 0.00012
25 Bend 1 5 12 110.19566 0.00004
26 Bend 1 6 7 112.04464 -0.00001
27 Bend 1 6 8 107.95941 0.00005
28 Bend 1 6 9 109.61449 0.00003
29 Bend 2 1 5 114.54362 0.00021
30 Bend 2 1 6 117.51044 0.00002
31 Bend 3 2 4 126.26768 -0.00017
32 Bend 5 1 6 115.71450 -0.00020
33 Bend 5 10 13 115.55259 -0.00010
34 Bend 5 10 16 116.42804 0.00022
35 Bend 6 7 13 111.34656 0.00000
36 Bend 6 7 19 107.03837 -0.00005
37 Bend 7 6 8 110.81849 -0.00001
38 Bend 7 6 9 107.36533 -0.00002
39 Bend 7 13 10 112.51192 0.00023
40 Bend 7 13 14 109.90516 0.00000
41 Bend 7 13 15 107.71471 0.00001
42 Bend 7 19 20 103.37830 -0.00007
43 Bend 8 6 9 109.00331 -0.00005
44 Bend 10 5 11 110.46887 0.00003
45 Bend 10 5 12 107.72351 -0.00011
46 Bend 10 13 14 107.40165 -0.00020
47 Bend 10 13 15 109.43290 -0.00012
48 Bend 10 16 17 117.12485 0.00024
49 Bend 10 16 18 116.54623 -0.00030
50 Bend 11 5 12 109.47146 -0.00016
51 Bend 13 7 19 108.25801 0.00003
52 Bend 13 10 16 117.01137 -0.00011
53 Bend 14 13 15 109.86809 0.00008
54 Bend 17 16 18 126.24449 0.00006
55 Torsion 1 5 10 13 -58.85906 0.00001
56 Torsion 1 5 10 16 84.24983 -0.00003
57 Torsion 1 6 7 13 -59.79848 0.00001
58 Torsion 1 6 7 19 58.33887 0.00001
59 Torsion 2 1 5 10 167.36826 -0.00013
60 Torsion 2 1 5 11 -71.42652 0.00003
61 Torsion 2 1 5 12 49.73474 -0.00007
62 Torsion 2 1 6 7 -109.38167 0.00002
63 Torsion 2 1 6 8 12.91715 0.00004
64 Torsion 2 1 6 9 131.53074 0.00003
65 Torsion 3 2 1 5 -168.30162 -0.00014
66 Torsion 3 2 1 6 -27.44072 -0.00018
67 Torsion 4 2 1 5 14.60203 -0.00016
68 Torsion 4 2 1 6 155.46293 -0.00020
69 Torsion 5 1 6 7 31.02867 0.00014
70 Torsion 5 1 6 8 153.32749 0.00016
71 Torsion 5 1 6 9 -88.05893 0.00015
72 Torsion 5 10 13 7 31.36354 0.00016
73 Torsion 5 10 13 14 152.43593 0.00017
74 Torsion 5 10 13 15 -88.33884 0.00008
75 Torsion 5 10 16 17 16.75651 0.00001
76 Torsion 5 10 16 18 -166.37347 0.00010
77 Torsion 6 1 5 10 25.78440 -0.00018
78 Torsion 6 1 5 11 146.98963 -0.00002
79 Torsion 6 1 5 12 -91.84911 -0.00012
80 Torsion 6 7 13 10 28.29257 -0.00017
81 Torsion 6 7 13 14 -91.33634 -0.00006
82 Torsion 6 7 13 15 148.98706 -0.00017
83 Torsion 6 7 19 20 116.39043 0.00006
84 Torsion 7 13 10 16 -111.52408 0.00008
85 Torsion 8 6 7 13 179.54642 -0.00005
86 Torsion 8 6 7 19 -62.31623 -0.00004
87 Torsion 9 6 7 13 60.60538 0.00002
88 Torsion 9 6 7 19 178.74274 0.00003
89 Torsion 10 13 7 19 -89.10784 -0.00012
90 Torsion 11 5 10 13 179.87045 -0.00021
91 Torsion 11 5 10 16 -37.02065 -0.00025
92 Torsion 12 5 10 13 60.34410 0.00004
93 Torsion 12 5 10 16 -156.54700 -0.00000
94 Torsion 13 7 19 20 -123.47679 0.00005
95 Torsion 13 10 16 17 159.31928 -0.00002
96 Torsion 13 10 16 18 -23.81070 0.00006
97 Torsion 14 13 7 19 151.26325 -0.00002
98 Torsion 14 13 10 16 9.54831 0.00009
99 Torsion 15 13 7 19 31.58664 -0.00012
100 Torsion 15 13 10 16 128.77355 -0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 16600.4
Time prior to 1st pass: 16600.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3674907632 -1.69D+03 9.95D-05 5.75D-04 16793.1
d= 0,ls=0.0,diis 2 -768.3675803618 -8.96D-05 4.43D-05 3.30D-05 16985.8
d= 0,ls=0.0,diis 3 -768.3675668436 1.35D-05 2.11D-05 1.85D-04 17178.4
d= 0,ls=0.0,diis 4 -768.3675838735 -1.70D-05 1.50D-05 1.75D-06 17371.1
d= 0,ls=0.0,diis 5 -768.3675839966 -1.23D-07 7.39D-06 5.15D-07 17563.7
Total DFT energy = -768.367583996609
One electron energy = -2878.401475733118
Coulomb energy = 1285.192897876401
Exchange-Corr. energy = -96.326479962334
Nuclear repulsion energy = 921.167473822443
Numeric. integr. density = 99.999986662316
Total iterative time = 963.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028164D+01
MO Center= -1.1D+00, 3.1D-01, 8.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565315 6 C s 147 0.452749 6 C s
Vector 14 Occ=2.000000D+00 E=-1.279385D+00
MO Center= 2.3D+00, 6.6D-01, 8.1D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404294 16 N s 356 0.253545 17 O s
385 0.251183 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265653D+00
MO Center= -1.4D+00, -2.0D+00, -2.7D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407172 2 N s 64 0.248351 3 O s
93 0.249140 4 O s
Vector 16 Occ=2.000000D+00 E=-1.120416D+00
MO Center= -1.4D+00, 1.2D+00, -7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422182 19 O s 180 0.286820 7 N s
418 0.283115 19 O s
Vector 17 Occ=2.000000D+00 E=-1.098850D+00
MO Center= 2.4D+00, 6.8D-01, 9.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353314 18 O s 356 0.348553 17 O s
389 -0.252187 18 O s 360 0.249707 17 O s
329 -0.215018 16 N py 325 -0.152456 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083625D+00
MO Center= -1.5D+00, -2.1D+00, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.355500 3 O s 93 -0.345404 4 O s
68 0.255882 3 O s 97 -0.250223 4 O s
36 -0.151346 2 N px
Vector 19 Occ=2.000000D+00 E=-1.036617D+00
MO Center= 2.4D-01, 2.1D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.311357 10 N s 6 0.238942 1 N s
414 -0.188925 19 O s 122 0.162198 5 C s
233 0.154391 10 N s
Vector 20 Occ=2.000000D+00 E=-9.818339D-01
MO Center= 3.4D-02, -3.1D-01, 3.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.352193 1 N s 229 -0.291095 10 N s
Vector 21 Occ=2.000000D+00 E=-9.091446D-01
MO Center= -8.0D-01, 1.0D+00, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335472 7 N s 414 -0.258439 19 O s
418 -0.198118 19 O s 151 0.171694 6 C s
278 0.166149 13 C s 184 0.160037 7 N s
Vector 22 Occ=2.000000D+00 E=-7.920224D-01
MO Center= 7.5D-01, 8.8D-03, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.324735 5 C s 327 -0.197240 16 N s
Vector 23 Occ=2.000000D+00 E=-7.865634D-01
MO Center= -3.7D-01, 4.0D-01, 2.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.305709 13 C s 151 -0.266131 6 C s
35 0.161394 2 N s
Vector 24 Occ=2.000000D+00 E=-7.155155D-01
MO Center= -1.8D-01, 5.1D-01, -6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261622 7 N s 151 -0.186188 6 C s
278 -0.174081 13 C s
Vector 25 Occ=2.000000D+00 E=-6.616734D-01
MO Center= 2.4D-04, -4.3D-02, 2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205367 2 N s 229 0.186866 10 N s
6 -0.181984 1 N s 327 -0.169740 16 N s
64 -0.153933 3 O s
Vector 26 Occ=2.000000D+00 E=-6.158796D-01
MO Center= -2.5D-01, 5.9D-01, -7.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.167508 5 C s
Vector 27 Occ=2.000000D+00 E=-6.044659D-01
MO Center= 1.0D+00, 2.5D-01, 2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.166632 16 N s 328 0.163804 16 N px
385 -0.163657 18 O s 389 -0.163955 18 O s
360 -0.162811 17 O s 356 -0.150957 17 O s
Vector 28 Occ=2.000000D+00 E=-6.013560D-01
MO Center= 7.3D-01, -4.6D-02, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.179435 17 O s 389 0.176581 18 O s
330 -0.173425 16 N pz 356 0.166978 17 O s
97 0.162812 4 O s 35 -0.161903 2 N s
327 -0.154099 16 N s 385 0.153973 18 O s
Vector 29 Occ=2.000000D+00 E=-5.848547D-01
MO Center= -8.8D-02, -4.5D-02, 6.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.133398 1 N pz 68 -0.123684 3 O s
231 -0.123697 10 N py 64 -0.122336 3 O s
Vector 30 Occ=2.000000D+00 E=-5.790739D-01
MO Center= -3.7D-01, -1.2D+00, -7.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.172999 4 O s 38 0.166405 2 N pz
93 0.165419 4 O s 36 0.154767 2 N px
68 0.150810 3 O s
Vector 31 Occ=2.000000D+00 E=-5.694530D-01
MO Center= 4.7D-01, -1.7D-01, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.158325 16 N px
Vector 32 Occ=2.000000D+00 E=-5.571155D-01
MO Center= -4.3D-02, 2.5D-01, -7.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.136316 10 N s 37 0.134143 2 N py
415 -0.130829 19 O px
Vector 33 Occ=2.000000D+00 E=-5.422047D-01
MO Center= 4.0D-01, -4.2D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.181464 17 O s 329 0.173296 16 N py
97 0.167779 4 O s 389 -0.166989 18 O s
Vector 34 Occ=2.000000D+00 E=-5.276040D-01
MO Center= -4.4D-01, -6.3D-01, 5.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.180081 3 O s 38 -0.163336 2 N pz
97 -0.160603 4 O s 65 -0.159463 3 O px
Vector 35 Occ=2.000000D+00 E=-5.091039D-01
MO Center= -8.3D-01, 8.0D-01, -5.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.182404 19 O s 414 0.156557 19 O s
181 0.152477 7 N px
Vector 36 Occ=2.000000D+00 E=-4.862457D-01
MO Center= -5.6D-01, -1.6D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.176739 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.745532D-01
MO Center= -7.5D-02, 5.2D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.171479 19 O py 123 0.159220 5 C px
418 0.150800 19 O s
Vector 38 Occ=2.000000D+00 E=-4.623941D-01
MO Center= -8.1D-02, 1.2D+00, -4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.200504 13 C pz 313 -0.177181 15 H s
285 0.151781 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.555021D-01
MO Center= 2.4D-01, 2.5D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.165282 5 C py 254 -0.154302 11 H s
Vector 40 Occ=2.000000D+00 E=-4.437067D-01
MO Center= -8.1D-01, 5.4D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.217220 6 C px 205 -0.186914 8 H s
156 0.171596 6 C px 148 0.155785 6 C px
Vector 41 Occ=2.000000D+00 E=-3.765236D-01
MO Center= 5.5D-01, 1.5D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.174377 17 O pz 229 0.171585 10 N s
363 0.153687 17 O pz 230 0.152868 10 N px
234 0.150542 10 N px
Vector 42 Occ=2.000000D+00 E=-3.589847D-01
MO Center= 8.4D-01, -3.2D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.223927 10 N s 14 -0.172269 1 N s
386 0.163569 18 O px 357 0.157402 17 O px
Vector 43 Occ=2.000000D+00 E=-3.528222D-01
MO Center= -1.1D+00, 1.1D+00, -7.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.266927 19 O py 420 0.256607 19 O py
415 0.209473 19 O px 419 0.195512 19 O px
417 -0.187168 19 O pz 412 0.185171 19 O py
421 -0.180038 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.479527D-01
MO Center= 2.2D+00, 6.2D-01, 9.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.240878 18 O pz 359 0.223050 17 O pz
43 0.220596 2 N s 392 -0.217997 18 O pz
357 -0.202666 17 O px 363 0.200371 17 O pz
237 -0.186931 10 N s 361 -0.184435 17 O px
286 -0.176303 13 C s 386 0.172061 18 O px
Vector 45 Occ=2.000000D+00 E=-3.342433D-01
MO Center= -1.2D+00, -1.8D+00, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.206076 3 O py 96 0.198208 4 O pz
70 0.187948 3 O py 67 -0.179509 3 O pz
94 0.176752 4 O px 100 0.176907 4 O pz
335 0.175962 16 N s 159 0.171048 6 C s
71 -0.159558 3 O pz 98 0.159976 4 O px
Vector 46 Occ=2.000000D+00 E=-3.325986D-01
MO Center= -3.5D-01, -6.6D-01, 7.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.186276 4 O py 386 -0.174958 18 O px
390 -0.167472 18 O px 99 0.162185 4 O py
Vector 47 Occ=2.000000D+00 E=-3.239628D-01
MO Center= 1.6D+00, 2.7D-01, 6.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.186902 17 O px 357 0.184361 17 O px
359 0.182219 17 O pz 363 0.176485 17 O pz
387 0.173443 18 O py 358 0.166571 17 O py
237 0.163596 10 N s
Vector 48 Occ=2.000000D+00 E=-3.175593D-01
MO Center= -9.0D-01, -1.5D+00, -3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.235847 3 O py 94 -0.236475 4 O px
70 0.226315 3 O py 98 -0.212611 4 O px
90 -0.165117 4 O px 62 0.162420 3 O py
237 0.160246 10 N s
Vector 49 Occ=2.000000D+00 E=-3.078956D-01
MO Center= -4.3D-01, -7.3D-01, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217209 1 N pz 13 0.181823 1 N pz
67 -0.176143 3 O pz 335 0.160553 16 N s
71 -0.158669 3 O pz 236 0.151233 10 N pz
Vector 50 Occ=2.000000D+00 E=-2.874965D-01
MO Center= -6.8D-01, 7.0D-01, -4.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.248692 7 N py 182 0.240215 7 N py
185 -0.168500 7 N px 178 0.164281 7 N py
Vector 51 Occ=0.000000D+00 E=-8.776297D-02
MO Center= 2.2D+00, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.484527 6 C s 334 0.322157 16 N pz
332 -0.304506 16 N px 330 0.275031 16 N pz
286 -0.270724 13 C s 328 -0.256209 16 N px
217 -0.208389 9 H s 363 -0.200430 17 O pz
390 0.194453 18 O px 361 0.191996 17 O px
Vector 52 Occ=0.000000D+00 E=-7.361133D-02
MO Center= -1.3D+00, -1.9D+00, -2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.541720 5 C s 159 -0.526054 6 C s
43 0.477486 2 N s 237 -0.318727 10 N s
42 -0.294378 2 N pz 286 0.274131 13 C s
16 0.263207 1 N py 38 -0.254751 2 N pz
41 0.254092 2 N py 40 -0.220577 2 N px
Vector 53 Occ=0.000000D+00 E=-3.038345D-02
MO Center= -2.0D+00, 1.9D+00, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.026909 13 C s 159 2.340938 6 C s
441 -0.900791 20 H s 43 -0.867934 2 N s
315 -0.721199 15 H s 207 -0.701240 8 H s
335 -0.658159 16 N s 188 -0.623347 7 N s
305 -0.561560 14 H s 266 -0.509549 12 H s
Vector 54 Occ=0.000000D+00 E=-4.478367D-03
MO Center= -6.5D-02, 1.5D+00, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.471023 13 C s 130 1.744964 5 C s
217 -1.677957 9 H s 315 -1.234380 15 H s
237 -1.198910 10 N s 256 -1.187313 11 H s
305 -1.167643 14 H s 441 0.965668 20 H s
14 -0.814704 1 N s 162 0.714991 6 C pz
Vector 55 Occ=0.000000D+00 E=-1.522672D-03
MO Center= -1.5D-03, 1.4D+00, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.723231 6 C s 130 -3.391293 5 C s
315 3.096666 15 H s 286 -2.746957 13 C s
217 -1.965131 9 H s 266 1.779646 12 H s
289 1.739772 13 C pz 305 -1.302743 14 H s
207 -0.993112 8 H s 131 0.839931 5 C px
Vector 56 Occ=0.000000D+00 E= 8.508320D-03
MO Center= 2.6D-01, 1.1D+00, -9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.547633 5 C s 286 -6.532641 13 C s
266 -2.345973 12 H s 305 1.952510 14 H s
315 1.772918 15 H s 256 -1.566788 11 H s
14 -1.465210 1 N s 126 1.342073 5 C s
239 1.090199 10 N py 207 -1.043516 8 H s
Vector 57 Occ=0.000000D+00 E= 1.787427D-02
MO Center= -1.5D+00, 6.6D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.699417 8 H s 159 -2.656605 6 C s
188 -1.639300 7 N s 160 1.514199 6 C px
256 -1.497122 11 H s 286 1.440695 13 C s
161 1.405220 6 C py 130 1.398055 5 C s
217 -1.330226 9 H s 335 -1.129206 16 N s
Vector 58 Occ=0.000000D+00 E= 2.696257D-02
MO Center= 4.3D-01, 8.2D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.921465 6 C s 256 3.573168 11 H s
188 -3.421592 7 N s 217 -3.235684 9 H s
130 -2.873717 5 C s 286 -2.283910 13 C s
315 -2.286368 15 H s 305 2.183044 14 H s
160 2.120675 6 C px 266 -2.109771 12 H s
Vector 59 Occ=0.000000D+00 E= 3.174870D-02
MO Center= -8.0D-01, 1.4D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.256149 13 C s 207 -4.352138 8 H s
160 -3.282155 6 C px 256 -2.865303 11 H s
266 2.561168 12 H s 217 2.497172 9 H s
130 -2.411457 5 C s 288 -2.213288 13 C py
131 2.162565 5 C px 188 -2.037095 7 N s
Vector 60 Occ=0.000000D+00 E= 3.823014D-02
MO Center= 3.0D-01, 1.1D+00, -5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.524113 5 C s 305 -5.378593 14 H s
266 -5.258530 12 H s 159 -4.454986 6 C s
315 4.307679 15 H s 256 3.874548 11 H s
289 3.796298 13 C pz 131 -3.092035 5 C px
132 3.055359 5 C py 237 -2.186061 10 N s
Vector 61 Occ=0.000000D+00 E= 4.048885D-02
MO Center= 9.2D-01, 1.0D+00, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.663298 6 C s 286 -3.229874 13 C s
287 1.984739 13 C px 43 -1.924817 2 N s
217 -1.688989 9 H s 160 1.650640 6 C px
266 -1.471056 12 H s 207 1.383474 8 H s
130 1.310924 5 C s 305 1.274567 14 H s
Vector 62 Occ=0.000000D+00 E= 5.575197D-02
MO Center= -4.5D-01, -2.1D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.166313 6 C s 188 -4.175430 7 N s
286 3.290363 13 C s 162 -2.276266 6 C pz
43 -2.080300 2 N s 256 -1.979764 11 H s
130 1.801828 5 C s 160 1.629124 6 C px
315 -1.498982 15 H s 14 -1.408237 1 N s
Vector 63 Occ=0.000000D+00 E= 6.925732D-02
MO Center= -1.9D-01, 6.2D-01, -6.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.182429 6 C s 130 4.275533 5 C s
266 -3.978182 12 H s 188 -3.686587 7 N s
162 -2.936997 6 C pz 14 -2.568525 1 N s
133 -2.255455 5 C pz 217 1.979868 9 H s
132 1.803726 5 C py 315 -1.589177 15 H s
Vector 64 Occ=0.000000D+00 E= 7.373553D-02
MO Center= -6.6D-01, 1.4D+00, -3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.787169 5 C s 237 -5.359014 10 N s
315 3.998825 15 H s 217 -3.953062 9 H s
14 -3.838537 1 N s 289 3.677573 13 C pz
286 3.484404 13 C s 305 -3.279090 14 H s
422 -2.966951 19 O s 159 2.761545 6 C s
Vector 65 Occ=0.000000D+00 E= 8.422024D-02
MO Center= -3.2D-01, 3.9D-01, 1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.362763 5 C s 237 -4.713860 10 N s
207 -4.683599 8 H s 131 -4.111864 5 C px
160 -3.915228 6 C px 188 -3.276115 7 N s
266 -2.835302 12 H s 286 2.748958 13 C s
159 2.481807 6 C s 287 2.465154 13 C px
Vector 66 Occ=0.000000D+00 E= 8.884272D-02
MO Center= -5.2D-01, 5.5D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.431970 5 C s 286 8.411829 13 C s
315 -5.565934 15 H s 159 -5.237021 6 C s
14 -4.973646 1 N s 188 -4.830293 7 N s
43 4.034876 2 N s 237 -4.017404 10 N s
305 3.323535 14 H s 289 -3.091211 13 C pz
Vector 67 Occ=0.000000D+00 E= 9.009256D-02
MO Center= 2.4D-01, 5.9D-01, 8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.243105 6 C s 130 -9.324276 5 C s
160 7.088481 6 C px 286 6.826804 13 C s
217 -5.958144 9 H s 237 -5.701648 10 N s
207 4.236711 8 H s 188 -3.851925 7 N s
43 -3.136765 2 N s 315 -3.055088 15 H s
Vector 68 Occ=0.000000D+00 E= 9.626079D-02
MO Center= 7.2D-03, -2.9D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.253023 6 C s 335 8.035112 16 N s
130 -6.993536 5 C s 256 -4.914110 11 H s
207 -4.824889 8 H s 131 4.784498 5 C px
43 4.436542 2 N s 237 -4.119783 10 N s
305 -3.964140 14 H s 266 3.546557 12 H s
Vector 69 Occ=0.000000D+00 E= 9.924748D-02
MO Center= 4.7D-01, 6.9D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.096867 6 C s 188 -6.239131 7 N s
266 5.836076 12 H s 43 -4.285627 2 N s
286 -4.072963 13 C s 288 4.088848 13 C py
305 -3.939403 14 H s 237 3.884776 10 N s
133 3.145434 5 C pz 160 3.119192 6 C px
Vector 70 Occ=0.000000D+00 E= 1.024614D-01
MO Center= -3.1D-01, -7.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.914750 1 N s 130 5.640976 5 C s
132 5.583176 5 C py 159 -4.556463 6 C s
256 4.411540 11 H s 335 -4.350655 16 N s
72 -3.675845 3 O s 44 -3.599589 2 N px
188 -3.288045 7 N s 45 -3.096424 2 N py
Vector 71 Occ=0.000000D+00 E= 1.056204D-01
MO Center= 4.5D-01, 1.3D+00, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.324127 13 C s 130 -16.459133 5 C s
14 7.964335 1 N s 159 -6.386519 6 C s
288 -4.879536 13 C py 132 -4.446921 5 C py
315 -4.352651 15 H s 188 -4.020203 7 N s
239 -3.932570 10 N py 237 3.355355 10 N s
Vector 72 Occ=0.000000D+00 E= 1.123564D-01
MO Center= -6.6D-01, 1.2D+00, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.492861 6 C s 130 -13.045119 5 C s
237 12.987093 10 N s 286 -12.700097 13 C s
43 -7.618185 2 N s 335 -5.528858 16 N s
162 -4.849882 6 C pz 133 -4.140643 5 C pz
14 3.881364 1 N s 16 -3.578819 1 N py
Vector 73 Occ=0.000000D+00 E= 1.142831D-01
MO Center= -1.6D-01, 8.6D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -8.623400 9 H s 159 8.027047 6 C s
14 -6.966123 1 N s 43 6.496725 2 N s
162 5.250514 6 C pz 130 5.055156 5 C s
188 4.075643 7 N s 237 2.954876 10 N s
131 -2.654784 5 C px 266 -2.599190 12 H s
Vector 74 Occ=0.000000D+00 E= 1.167362D-01
MO Center= 1.1D+00, 3.4D-01, -5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.688294 5 C s 256 -6.797803 11 H s
286 -5.762320 13 C s 133 4.740324 5 C pz
159 -4.244873 6 C s 43 4.074281 2 N s
131 3.661456 5 C px 337 3.591124 16 N py
393 -3.251708 18 O s 266 3.165135 12 H s
Vector 75 Occ=0.000000D+00 E= 1.213314D-01
MO Center= -9.0D-01, 2.1D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.288828 5 C s 207 -6.148272 8 H s
160 -5.528354 6 C px 217 5.486748 9 H s
188 3.829561 7 N s 315 -3.397265 15 H s
286 3.227691 13 C s 43 -2.383268 2 N s
16 -2.153215 1 N py 288 1.944561 13 C py
Vector 76 Occ=0.000000D+00 E= 1.225479D-01
MO Center= -5.3D-01, -3.8D-02, -8.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.639937 5 C s 286 -8.298954 13 C s
207 6.621625 8 H s 160 5.892722 6 C px
266 -5.865925 12 H s 43 -4.975236 2 N s
289 -4.151733 13 C pz 288 3.646300 13 C py
237 3.541694 10 N s 15 -3.392508 1 N px
Vector 77 Occ=0.000000D+00 E= 1.294548D-01
MO Center= -5.5D-01, -9.9D-02, -9.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.696713 6 C s 130 9.173655 5 C s
160 -7.048291 6 C px 237 -6.247460 10 N s
286 5.677138 13 C s 207 -5.498047 8 H s
289 5.332170 13 C pz 335 5.342118 16 N s
266 -4.394691 12 H s 315 4.194676 15 H s
Vector 78 Occ=0.000000D+00 E= 1.318864D-01
MO Center= -1.2D-01, 4.1D-01, -8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.989558 6 C s 130 9.894200 5 C s
188 8.080074 7 N s 315 8.042743 15 H s
266 -7.404141 12 H s 289 7.379633 13 C pz
305 -6.270000 14 H s 43 4.428826 2 N s
133 -4.271844 5 C pz 14 -3.539161 1 N s
Vector 79 Occ=0.000000D+00 E= 1.373652D-01
MO Center= 3.2D-01, -2.1D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.234178 6 C s 256 -7.010235 11 H s
131 5.235758 5 C px 132 -4.777740 5 C py
305 4.792427 14 H s 188 -4.614371 7 N s
337 -3.983693 16 N py 364 -3.439260 17 O s
126 3.414041 5 C s 239 3.273167 10 N py
Vector 80 Occ=0.000000D+00 E= 1.422352D-01
MO Center= 2.8D-01, 1.9D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.487780 13 C s 188 -6.462831 7 N s
159 -5.565644 6 C s 256 -4.827096 11 H s
335 -4.700125 16 N s 72 -4.382319 3 O s
132 -4.293982 5 C py 305 -3.835266 14 H s
237 3.383525 10 N s 46 3.351032 2 N pz
Vector 81 Occ=0.000000D+00 E= 1.521121D-01
MO Center= -3.3D-01, 3.8D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.400625 7 N s 159 -12.929968 6 C s
14 8.943703 1 N s 422 -7.483805 19 O s
237 -6.426269 10 N s 266 5.345065 12 H s
337 -4.907458 16 N py 286 4.800755 13 C s
256 -4.653746 11 H s 335 4.632827 16 N s
Vector 82 Occ=0.000000D+00 E= 1.624085D-01
MO Center= -3.6D-02, -5.3D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.506979 2 N s 14 -11.898686 1 N s
159 -6.599037 6 C s 44 6.394833 2 N px
286 6.323627 13 C s 16 5.358822 1 N py
130 -5.104111 5 C s 72 3.566574 3 O s
217 3.550918 9 H s 17 3.526154 1 N pz
Vector 83 Occ=0.000000D+00 E= 1.672152D-01
MO Center= 1.9D-01, -1.6D-01, 7.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.590214 2 N s 14 -12.602965 1 N s
130 -11.602162 5 C s 159 7.249656 6 C s
132 -6.811378 5 C py 46 5.921649 2 N pz
45 5.877522 2 N py 393 5.713632 18 O s
337 -5.568973 16 N py 364 -5.326941 17 O s
Vector 84 Occ=0.000000D+00 E= 1.700207D-01
MO Center= 1.5D-01, -2.4D-02, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.529439 5 C s 159 -14.460067 6 C s
237 -10.471590 10 N s 335 9.409766 16 N s
72 -6.542184 3 O s 101 5.848396 4 O s
46 5.246808 2 N pz 188 5.034807 7 N s
337 4.883354 16 N py 44 -4.789507 2 N px
Vector 85 Occ=0.000000D+00 E= 1.756614D-01
MO Center= -4.8D-01, 6.4D-01, 4.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.802685 5 C s 335 -7.143826 16 N s
43 5.636085 2 N s 188 3.343944 7 N s
14 -3.269352 1 N s 238 2.553114 10 N px
101 -2.413362 4 O s 422 -2.405517 19 O s
239 2.308137 10 N py 189 2.164357 7 N px
Vector 86 Occ=0.000000D+00 E= 1.776080D-01
MO Center= -8.1D-01, -9.7D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.622766 13 C s 188 -9.787140 7 N s
130 -6.573621 5 C s 155 5.867282 6 C s
288 -5.728864 13 C py 422 5.712721 19 O s
159 -4.691058 6 C s 190 4.649255 7 N py
282 3.598449 13 C s 132 -2.546878 5 C py
Vector 87 Occ=0.000000D+00 E= 1.867357D-01
MO Center= 1.2D-02, 3.5D-01, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.770927 10 N s 335 -9.472975 16 N s
286 -8.777967 13 C s 188 8.383871 7 N s
43 6.939361 2 N s 14 -5.169265 1 N s
282 -4.681594 13 C s 130 4.586286 5 C s
161 4.194407 6 C py 288 3.661281 13 C py
Vector 88 Occ=0.000000D+00 E= 1.967038D-01
MO Center= 6.4D-01, 1.7D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.412212 2 N s 14 -8.670358 1 N s
130 8.072901 5 C s 188 7.538064 7 N s
238 6.420412 10 N px 237 -4.748820 10 N s
126 4.452253 5 C s 286 -3.887330 13 C s
217 -3.671725 9 H s 335 -3.502029 16 N s
Vector 89 Occ=0.000000D+00 E= 2.019393D-01
MO Center= 8.5D-01, 3.7D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.942300 6 C s 130 9.475526 5 C s
237 -8.918501 10 N s 335 8.038188 16 N s
43 -7.910582 2 N s 188 -6.356515 7 N s
266 -4.120929 12 H s 338 -3.707410 16 N pz
162 -3.637085 6 C pz 315 3.021600 15 H s
Vector 90 Occ=0.000000D+00 E= 2.069425D-01
MO Center= 1.1D-01, 2.6D-01, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 16.655915 13 C s 43 14.066537 2 N s
130 -11.837216 5 C s 159 -8.883963 6 C s
337 -5.121340 16 N py 288 -4.940629 13 C py
15 4.062334 1 N px 160 -4.040338 6 C px
16 4.009627 1 N py 393 3.891361 18 O s
Vector 91 Occ=0.000000D+00 E= 2.090956D-01
MO Center= -2.3D-04, 1.1D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.342544 2 N s 130 -5.809537 5 C s
131 5.757792 5 C px 188 4.231607 7 N s
256 -3.626597 11 H s 286 3.638955 13 C s
266 3.444212 12 H s 15 3.090994 1 N px
315 -3.051056 15 H s 287 -3.006499 13 C px
Vector 92 Occ=0.000000D+00 E= 2.207972D-01
MO Center= -2.9D-01, 4.1D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.580088 13 C s 130 -9.942750 5 C s
335 -8.014528 16 N s 14 5.926068 1 N s
337 -5.754427 16 N py 288 -5.232253 13 C py
133 -4.988354 5 C pz 160 4.948852 6 C px
393 4.373121 18 O s 207 4.252019 8 H s
Vector 93 Occ=0.000000D+00 E= 2.227968D-01
MO Center= -5.6D-01, 2.3D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.222456 6 C s 335 -8.393661 16 N s
188 -6.994947 7 N s 162 -4.826880 6 C pz
15 -4.403042 1 N px 43 -4.197854 2 N s
160 3.863355 6 C px 237 -3.454263 10 N s
44 3.310412 2 N px 287 3.232051 13 C px
Vector 94 Occ=0.000000D+00 E= 2.309931D-01
MO Center= -3.1D-01, 8.5D-02, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.784817 2 N s 335 8.638993 16 N s
159 -8.453368 6 C s 188 6.213713 7 N s
130 -4.993586 5 C s 237 -5.004894 10 N s
17 4.844836 1 N pz 160 -4.748988 6 C px
161 4.605687 6 C py 191 -4.236368 7 N pz
Vector 95 Occ=0.000000D+00 E= 2.373714D-01
MO Center= 1.8D-01, -1.2D-01, -9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.331837 6 C s 286 -14.031850 13 C s
160 8.517424 6 C px 16 -5.673384 1 N py
130 -5.535505 5 C s 43 -5.356422 2 N s
289 -4.582660 13 C pz 132 4.484763 5 C py
188 -4.363027 7 N s 207 3.825187 8 H s
Vector 96 Occ=0.000000D+00 E= 2.413856D-01
MO Center= -2.3D-01, 6.9D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.582415 6 C s 130 -15.732308 5 C s
286 -5.506294 13 C s 132 -5.306411 5 C py
43 -5.118386 2 N s 162 -4.683945 6 C pz
189 4.084355 7 N px 287 3.935182 13 C px
190 3.732621 7 N py 237 3.750477 10 N s
Vector 97 Occ=0.000000D+00 E= 2.469011D-01
MO Center= -3.8D-01, -1.9D-01, 6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.705431 5 C s 335 -10.029718 16 N s
14 -9.492240 1 N s 160 5.447410 6 C px
207 4.880781 8 H s 217 -4.874072 9 H s
131 -3.667347 5 C px 286 -2.874571 13 C s
126 2.833297 5 C s 188 -2.774506 7 N s
Vector 98 Occ=0.000000D+00 E= 2.524665D-01
MO Center= 2.2D-02, 2.7D-03, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.565128 5 C s 159 -30.423719 6 C s
132 8.554847 5 C py 286 -7.160940 13 C s
188 6.956442 7 N s 15 -6.687044 1 N px
160 -6.557629 6 C px 217 5.525838 9 H s
43 -4.695930 2 N s 266 -4.646936 12 H s
Vector 99 Occ=0.000000D+00 E= 2.568747D-01
MO Center= -2.5D-01, -2.0D-01, 6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.089720 6 C s 335 -10.063467 16 N s
43 -7.738980 2 N s 16 -5.633526 1 N py
160 5.467443 6 C px 190 -5.450801 7 N py
188 5.415364 7 N s 238 5.303170 10 N px
422 -5.227209 19 O s 237 4.688206 10 N s
Vector 100 Occ=0.000000D+00 E= 2.630158D-01
MO Center= 3.0D-01, 9.5D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 38.887215 13 C s 159 -24.230552 6 C s
335 -14.026461 16 N s 14 11.382454 1 N s
288 -8.321556 13 C py 130 -6.653669 5 C s
160 -6.230922 6 C px 188 -4.684443 7 N s
238 4.604052 10 N px 132 -4.341694 5 C py
Vector 101 Occ=0.000000D+00 E= 2.652146D-01
MO Center= 4.6D-01, -7.3D-02, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.640229 5 C s 286 8.414944 13 C s
188 6.217736 7 N s 14 -5.925117 1 N s
337 -5.635167 16 N py 289 4.503518 13 C pz
364 -4.254179 17 O s 256 -3.694597 11 H s
393 3.522337 18 O s 207 -3.462935 8 H s
Vector 102 Occ=0.000000D+00 E= 2.702571D-01
MO Center= 5.0D-01, 6.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.162430 13 C s 237 -16.328177 10 N s
335 12.957771 16 N s 14 7.308842 1 N s
43 -6.334916 2 N s 289 5.753747 13 C pz
159 -5.209977 6 C s 16 -4.948152 1 N py
305 -4.581524 14 H s 238 -4.127177 10 N px
Vector 103 Occ=0.000000D+00 E= 2.787811D-01
MO Center= 5.1D-01, 2.4D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.697215 16 N s 289 -5.825187 13 C pz
315 -4.550436 15 H s 238 -4.246166 10 N px
159 -3.797032 6 C s 314 -2.961349 15 H s
337 2.972360 16 N py 161 2.891301 6 C py
239 -2.880061 10 N py 130 2.640318 5 C s
Vector 104 Occ=0.000000D+00 E= 2.817107D-01
MO Center= 4.3D-01, 1.6D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.653086 10 N s 130 -15.698172 5 C s
335 -13.357851 16 N s 160 8.888497 6 C px
133 -7.169970 5 C pz 289 6.429571 13 C pz
207 6.343167 8 H s 305 -5.461847 14 H s
336 4.672269 16 N px 315 4.612538 15 H s
Vector 105 Occ=0.000000D+00 E= 2.853729D-01
MO Center= -2.6D-01, 4.8D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 20.920291 13 C s 130 -13.535409 5 C s
191 7.865636 7 N pz 239 -6.663298 10 N py
188 -6.595380 7 N s 422 5.737938 19 O s
315 -5.612346 15 H s 289 -5.257177 13 C pz
159 -4.901992 6 C s 16 -4.743500 1 N py
Vector 106 Occ=0.000000D+00 E= 2.939395D-01
MO Center= -4.9D-01, -1.3D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.058094 2 N s 130 -21.977001 5 C s
14 -13.466365 1 N s 335 10.940004 16 N s
132 -8.775211 5 C py 16 8.579099 1 N py
131 8.277229 5 C px 15 8.071246 1 N px
240 -6.638552 10 N pz 256 -6.036729 11 H s
Vector 107 Occ=0.000000D+00 E= 2.952538D-01
MO Center= -2.9D-01, -1.5D-01, 1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 20.004025 13 C s 14 -15.373938 1 N s
335 -13.885852 16 N s 43 13.378179 2 N s
237 10.580479 10 N s 130 -10.490502 5 C s
239 -8.298709 10 N py 160 4.972969 6 C px
288 -4.521348 13 C py 101 -4.457396 4 O s
Vector 108 Occ=0.000000D+00 E= 3.006597D-01
MO Center= 4.8D-02, 2.1D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 35.787748 16 N s 237 -30.648649 10 N s
159 -18.131982 6 C s 188 12.959316 7 N s
286 11.988048 13 C s 43 10.197037 2 N s
240 -9.590594 10 N pz 130 -7.184715 5 C s
338 -6.763765 16 N pz 336 -6.484413 16 N px
Vector 109 Occ=0.000000D+00 E= 3.101991D-01
MO Center= -5.8D-02, -1.1D-01, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.501575 2 N s 14 -25.270391 1 N s
188 -15.229320 7 N s 130 14.585970 5 C s
16 9.801180 1 N py 159 9.420581 6 C s
237 -9.193585 10 N s 15 7.422945 1 N px
239 6.851048 10 N py 335 -6.412339 16 N s
Vector 110 Occ=0.000000D+00 E= 3.125558D-01
MO Center= 7.7D-01, 4.9D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 29.416658 16 N s 43 -16.205336 2 N s
130 -15.583557 5 C s 237 -14.103434 10 N s
159 11.338439 6 C s 14 11.193251 1 N s
240 -8.544715 10 N pz 336 -7.160252 16 N px
364 -5.974476 17 O s 337 -5.877587 16 N py
Vector 111 Occ=0.000000D+00 E= 3.167763D-01
MO Center= 7.8D-02, -5.7D-01, -8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.602716 7 N s 256 9.861384 11 H s
159 -9.507158 6 C s 160 -9.317995 6 C px
131 -9.251891 5 C px 43 9.065601 2 N s
15 8.921205 1 N px 266 -8.506488 12 H s
132 7.895669 5 C py 207 -6.229141 8 H s
Vector 112 Occ=0.000000D+00 E= 3.177591D-01
MO Center= 9.5D-03, 4.6D-02, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.456157 2 N s 14 -7.722758 1 N s
133 6.721125 5 C pz 289 6.721149 13 C pz
266 6.183160 12 H s 72 -5.814754 3 O s
126 -5.684703 5 C s 159 -5.647022 6 C s
16 5.570168 1 N py 46 5.162404 2 N pz
Vector 113 Occ=0.000000D+00 E= 3.238832D-01
MO Center= 2.1D-01, -8.2D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.860681 2 N s 335 17.124295 16 N s
14 -13.772415 1 N s 237 -13.616853 10 N s
286 -9.107341 13 C s 45 6.890418 2 N py
44 6.199982 2 N px 16 6.080178 1 N py
336 -5.936687 16 N px 188 5.593055 7 N s
Vector 114 Occ=0.000000D+00 E= 3.312365D-01
MO Center= 3.0D-01, -2.5D-02, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.756561 16 N s 237 -13.650098 10 N s
289 8.712992 13 C pz 240 -8.529596 10 N pz
315 6.518786 15 H s 43 -6.177442 2 N s
188 6.103757 7 N s 131 -5.865962 5 C px
266 -5.625547 12 H s 133 -5.073834 5 C pz
Vector 115 Occ=0.000000D+00 E= 3.341995D-01
MO Center= 2.3D-01, -3.4D-01, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.108017 16 N s 43 15.062349 2 N s
14 -12.770322 1 N s 159 -9.108022 6 C s
188 -8.494005 7 N s 160 -7.939248 6 C px
238 -7.134873 10 N px 237 -7.060056 10 N s
45 5.727168 2 N py 130 5.618210 5 C s
Vector 116 Occ=0.000000D+00 E= 3.404055D-01
MO Center= 1.1D-01, -3.0D-01, -8.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.736747 1 N s 188 -12.738867 7 N s
335 11.282739 16 N s 422 11.222119 19 O s
43 -10.541973 2 N s 286 -9.218333 13 C s
130 9.018607 5 C s 131 -6.574908 5 C px
237 -6.493960 10 N s 191 5.867944 7 N pz
Vector 117 Occ=0.000000D+00 E= 3.439479D-01
MO Center= -1.5D-01, -1.4D-01, 6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.567859 7 N s 159 -9.133272 6 C s
338 7.026932 16 N pz 335 -6.738616 16 N s
238 5.306742 10 N px 286 -4.740279 13 C s
155 -3.830755 6 C s 132 3.705167 5 C py
440 -3.714997 20 H s 46 -3.663865 2 N pz
Vector 118 Occ=0.000000D+00 E= 3.477348D-01
MO Center= -3.5D-01, -1.2D-01, 7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.640400 2 N s 159 15.219466 6 C s
14 -12.548153 1 N s 188 -10.681328 7 N s
16 9.513957 1 N py 337 6.785969 16 N py
237 -5.670876 10 N s 286 5.387428 13 C s
101 -5.119524 4 O s 239 -4.642388 10 N py
Vector 119 Occ=0.000000D+00 E= 3.529188D-01
MO Center= -4.2D-01, -7.5D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.263743 2 N s 159 -15.787482 6 C s
16 7.646837 1 N py 101 -7.255090 4 O s
337 6.245900 16 N py 393 -6.218548 18 O s
17 5.761622 1 N pz 162 5.519561 6 C pz
188 5.227938 7 N s 130 -4.565791 5 C s
Vector 120 Occ=0.000000D+00 E= 3.604664D-01
MO Center= -6.1D-01, -2.1D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.291312 6 C s 188 -22.170570 7 N s
130 -17.577312 5 C s 43 -14.731966 2 N s
237 13.228159 10 N s 286 8.934593 13 C s
289 -8.580943 13 C pz 335 -8.446544 16 N s
126 -7.981661 5 C s 72 7.933719 3 O s
Vector 121 Occ=0.000000D+00 E= 3.644032D-01
MO Center= 4.8D-01, -6.7D-02, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.189561 5 C s 159 -13.442834 6 C s
237 -7.617919 10 N s 155 -6.543762 6 C s
43 -6.446020 2 N s 133 6.318316 5 C pz
335 -6.030672 16 N s 160 -5.482660 6 C px
364 5.231307 17 O s 188 5.170011 7 N s
Vector 122 Occ=0.000000D+00 E= 3.731072D-01
MO Center= 8.8D-01, 1.8D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 27.176116 10 N s 335 -21.744990 16 N s
130 11.792751 5 C s 338 11.376122 16 N pz
188 -10.091991 7 N s 336 8.601334 16 N px
240 7.532429 10 N pz 238 7.077897 10 N px
393 -6.203228 18 O s 43 -6.077716 2 N s
Vector 123 Occ=0.000000D+00 E= 3.788452D-01
MO Center= 6.6D-02, 4.6D-01, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.728566 7 N s 14 -21.251514 1 N s
43 14.556145 2 N s 237 14.182480 10 N s
422 -13.646492 19 O s 335 -11.112225 16 N s
282 -10.761396 13 C s 191 -8.595574 7 N pz
190 -7.837624 7 N py 336 6.532362 16 N px
Vector 124 Occ=0.000000D+00 E= 3.919889D-01
MO Center= 3.7D-02, -6.3D-01, 5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.273072 1 N s 43 -29.631933 2 N s
130 -16.686566 5 C s 286 15.454727 13 C s
16 -11.632252 1 N py 364 -10.898362 17 O s
45 -10.504674 2 N py 335 9.138240 16 N s
237 8.659355 10 N s 188 -8.599104 7 N s
Vector 125 Occ=0.000000D+00 E= 4.013512D-01
MO Center= 6.5D-02, -7.2D-01, -2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.846239 2 N s 101 -14.208199 4 O s
237 13.832474 10 N s 130 -12.325609 5 C s
286 9.009734 13 C s 44 7.677327 2 N px
393 7.325369 18 O s 337 -7.259197 16 N py
46 -7.036176 2 N pz 335 -6.955049 16 N s
Vector 126 Occ=0.000000D+00 E= 4.087066D-01
MO Center= -6.3D-02, -3.1D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.498106 6 C s 286 -15.818978 13 C s
43 -11.490694 2 N s 188 -11.484612 7 N s
130 8.526217 5 C s 155 8.485653 6 C s
422 8.016883 19 O s 72 6.790432 3 O s
335 -6.606641 16 N s 16 -6.023171 1 N py
Vector 127 Occ=0.000000D+00 E= 4.235689D-01
MO Center= -6.5D-02, -4.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.174594 2 N s 14 -34.199312 1 N s
15 17.429446 1 N px 130 -15.223803 5 C s
16 13.587643 1 N py 45 12.619651 2 N py
286 11.679886 13 C s 238 7.932392 10 N px
335 -7.455023 16 N s 17 6.945137 1 N pz
Vector 128 Occ=0.000000D+00 E= 4.243856D-01
MO Center= -6.8D-02, 8.3D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 32.946098 16 N s 237 -29.661248 10 N s
159 13.567933 6 C s 422 -12.760031 19 O s
286 -10.565330 13 C s 336 -9.821401 16 N px
72 -7.124462 3 O s 130 6.873601 5 C s
240 -6.842031 10 N pz 338 -6.854242 16 N pz
Vector 129 Occ=0.000000D+00 E= 4.342433D-01
MO Center= -3.9D-01, 2.4D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.160426 7 N s 422 -23.837510 19 O s
335 -23.002650 16 N s 14 13.751413 1 N s
364 12.389229 17 O s 238 9.372739 10 N px
190 -8.669130 7 N py 43 -7.969944 2 N s
191 -7.930427 7 N pz 337 7.801158 16 N py
Vector 130 Occ=0.000000D+00 E= 4.545616D-01
MO Center= -7.6D-03, 8.2D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.776042 7 N s 422 -10.407802 19 O s
335 -10.059380 16 N s 393 9.778599 18 O s
282 -7.474482 13 C s 286 -6.021445 13 C s
184 5.686074 7 N s 43 -5.531540 2 N s
337 -5.359038 16 N py 159 5.068645 6 C s
Vector 131 Occ=0.000000D+00 E= 4.700099D-01
MO Center= -8.3D-01, -1.1D+00, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.805297 3 O s 101 -17.814754 4 O s
188 -14.236603 7 N s 46 -12.435883 2 N pz
44 12.275163 2 N px 422 11.050251 19 O s
130 7.723884 5 C s 126 6.987495 5 C s
393 -6.999834 18 O s 237 -6.948554 10 N s
Vector 132 Occ=0.000000D+00 E= 4.742497D-01
MO Center= 1.2D+00, 2.2D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 -19.189018 18 O s 364 18.963240 17 O s
337 17.448888 16 N py 130 10.367548 5 C s
286 -10.105078 13 C s 101 9.827108 4 O s
72 -8.527434 3 O s 188 -7.594736 7 N s
422 7.183972 19 O s 44 -4.919129 2 N px
Vector 133 Occ=0.000000D+00 E= 4.937627D-01
MO Center= -2.0D-01, 4.9D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.491815 16 N s 286 -11.061944 13 C s
422 7.359106 19 O s 237 -7.016545 10 N s
43 6.744766 2 N s 282 -5.543226 13 C s
155 -5.350913 6 C s 240 -4.773266 10 N pz
101 -4.742744 4 O s 233 4.609861 10 N s
Vector 134 Occ=0.000000D+00 E= 5.068144D-01
MO Center= 6.0D-02, 6.4D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.424436 13 C s 159 -22.128954 6 C s
237 -15.211448 10 N s 282 13.340554 13 C s
130 10.348197 5 C s 364 -6.662009 17 O s
160 -6.625399 6 C px 337 -6.186983 16 N py
72 -6.069427 3 O s 238 5.456597 10 N px
center of mass
--------------
x = 0.03322574 y = -0.05565926 z = 0.01980154
moments of inertia (a.u.)
------------------
1917.578298343545 -629.598778481836 -441.081496283900
-629.598778481836 2323.327948086941 -161.392517244583
-441.081496283900 -161.392517244583 3370.993383324268
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.586760 -0.600484 -0.600484 0.614208
1 0 1 0 1.675934 0.920758 0.920758 -0.165582
1 0 0 1 -0.447553 -0.355980 -0.355980 0.264406
2 2 0 0 -62.112349 -515.535131 -515.535131 968.957913
2 1 1 0 -8.020624 -157.444339 -157.444339 306.868053
2 1 0 1 -4.179487 -110.912321 -110.912321 217.645154
2 0 2 0 -60.372634 -416.530294 -416.530294 772.687954
2 0 1 1 -3.641896 -40.814997 -40.814997 77.988099
2 0 0 2 -55.992055 -146.726624 -146.726624 237.461194
Line search:
step= 1.00 grad=-4.4D-05 hess= 9.3D-06 energy= -768.367584 mode=downhill
new step= 2.35 predicted energy= -768.367601
--------
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 N 7.0000 -0.49220842 -0.83885340 0.19008875
2 N 7.0000 -1.30717823 -1.87958302 -0.22404447
3 O 8.0000 -2.35672617 -2.05367043 0.37780991
4 O 8.0000 -0.86897367 -2.57597659 -1.13378926
5 C 6.0000 0.61786990 -0.52516109 -0.73784557
6 C 6.0000 -1.13897083 0.31580690 0.83324902
7 N 7.0000 -1.09643311 1.49807102 -0.00954640
8 H 1.0000 -2.15988468 0.03943742 1.06443298
9 H 1.0000 -0.61633853 0.55725458 1.75892238
10 N 7.0000 1.20037682 0.73631718 -0.33290360
11 H 1.0000 1.36081686 -1.30879688 -0.71396792
12 H 1.0000 0.23885761 -0.40466644 -1.75120926
13 C 6.0000 0.28248334 1.88890086 -0.31445986
14 H 1.0000 0.64377710 2.58432939 0.43412542
15 H 1.0000 0.27376343 2.36925029 -1.28855732
16 N 7.0000 2.17386529 0.67565133 0.68659495
17 O 8.0000 2.66139369 -0.41570531 0.92529585
18 O 8.0000 2.48974794 1.73479438 1.20551365
19 O 8.0000 -1.75603652 1.16372659 -1.24999916
20 H 1.0000 -2.52746903 1.74008542 -1.25506028
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 921.2681247654
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.9184368128 -0.3387433761 0.1971361823
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 17575.9
Time prior to 1st pass: 17576.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3674287827 -1.69D+03 1.33D-04 1.05D-03 17768.4
d= 0,ls=0.0,diis 2 -768.3675943283 -1.66D-04 5.10D-05 3.85D-05 17961.0
d= 0,ls=0.0,diis 3 -768.3675814027 1.29D-05 2.25D-05 1.88D-04 18153.5
d= 0,ls=0.0,diis 4 -768.3675987279 -1.73D-05 1.34D-05 3.80D-06 18346.0
d= 0,ls=0.0,diis 5 -768.3675989696 -2.42D-07 6.30D-06 1.21D-06 18538.5
Total DFT energy = -768.367598969643
One electron energy = -2878.600470028728
Coulomb energy = 1285.292479556492
Exchange-Corr. energy = -96.327733262854
Nuclear repulsion energy = 921.268124765446
Numeric. integr. density = 99.999990869795
Total iterative time = 962.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028188D+01
MO Center= -1.1D+00, 3.2D-01, 8.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565315 6 C s 147 0.452751 6 C s
Vector 14 Occ=2.000000D+00 E=-1.279253D+00
MO Center= 2.3D+00, 6.6D-01, 8.1D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404312 16 N s 356 0.252956 17 O s
385 0.251638 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265452D+00
MO Center= -1.4D+00, -2.0D+00, -2.6D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407213 2 N s 64 0.249972 3 O s
93 0.247197 4 O s
Vector 16 Occ=2.000000D+00 E=-1.120978D+00
MO Center= -1.4D+00, 1.2D+00, -7.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422238 19 O s 180 0.286882 7 N s
418 0.283117 19 O s
Vector 17 Occ=2.000000D+00 E=-1.098584D+00
MO Center= 2.4D+00, 6.7D-01, 9.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353080 18 O s 356 0.348770 17 O s
389 -0.251944 18 O s 360 0.249839 17 O s
329 -0.215079 16 N py 325 -0.152498 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083354D+00
MO Center= -1.5D+00, -2.1D+00, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354310 3 O s 93 -0.346546 4 O s
68 0.255163 3 O s 97 -0.250765 4 O s
36 -0.151030 2 N px
Vector 19 Occ=2.000000D+00 E=-1.036585D+00
MO Center= 2.3D-01, 2.0D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.310534 10 N s 6 0.239600 1 N s
414 -0.188875 19 O s 122 0.161739 5 C s
233 0.154087 10 N s
Vector 20 Occ=2.000000D+00 E=-9.819313D-01
MO Center= 3.9D-02, -3.1D-01, 3.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.351402 1 N s 229 -0.291603 10 N s
Vector 21 Occ=2.000000D+00 E=-9.095748D-01
MO Center= -8.0D-01, 1.0D+00, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335333 7 N s 414 -0.258317 19 O s
418 -0.198099 19 O s 151 0.171833 6 C s
278 0.165714 13 C s 184 0.159553 7 N s
Vector 22 Occ=2.000000D+00 E=-7.919658D-01
MO Center= 7.5D-01, 1.5D-02, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.324045 5 C s 327 -0.197338 16 N s
Vector 23 Occ=2.000000D+00 E=-7.867962D-01
MO Center= -3.7D-01, 3.9D-01, 2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.305344 13 C s 151 -0.265091 6 C s
35 0.162104 2 N s
Vector 24 Occ=2.000000D+00 E=-7.155683D-01
MO Center= -1.8D-01, 5.1D-01, -6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261573 7 N s 151 -0.185789 6 C s
278 -0.174226 13 C s
Vector 25 Occ=2.000000D+00 E=-6.614668D-01
MO Center= 4.0D-03, -4.1D-02, 2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205331 2 N s 229 0.187338 10 N s
6 -0.182009 1 N s 327 -0.170242 16 N s
64 -0.153952 3 O s
Vector 26 Occ=2.000000D+00 E=-6.162886D-01
MO Center= -2.8D-01, 5.9D-01, -8.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.166262 5 C s
Vector 27 Occ=2.000000D+00 E=-6.043572D-01
MO Center= 9.6D-01, 2.3D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.163063 16 N s 328 0.163520 16 N px
360 -0.159272 17 O s 385 -0.159913 18 O s
389 -0.159777 18 O s
Vector 28 Occ=2.000000D+00 E=-6.012583D-01
MO Center= 7.8D-01, -2.9D-02, 3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.183266 17 O s 389 0.181416 18 O s
330 -0.172729 16 N pz 356 0.170354 17 O s
35 -0.159972 2 N s 97 0.160710 4 O s
327 -0.158368 16 N s 385 0.158628 18 O s
Vector 29 Occ=2.000000D+00 E=-5.849508D-01
MO Center= -9.9D-02, -4.8D-02, 6.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.133745 1 N pz 68 -0.124206 3 O s
231 -0.124600 10 N py 64 -0.123094 3 O s
Vector 30 Occ=2.000000D+00 E=-5.789690D-01
MO Center= -3.7D-01, -1.2D+00, -7.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.171744 4 O s 38 0.165859 2 N pz
93 0.164457 4 O s 36 0.155968 2 N px
68 0.151627 3 O s
Vector 31 Occ=2.000000D+00 E=-5.694631D-01
MO Center= 4.9D-01, -1.5D-01, 2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.160536 16 N px
Vector 32 Occ=2.000000D+00 E=-5.571458D-01
MO Center= -5.0D-02, 2.4D-01, -7.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.135354 2 N py 237 0.135694 10 N s
415 -0.130650 19 O px
Vector 33 Occ=2.000000D+00 E=-5.420560D-01
MO Center= 4.0D-01, -4.2D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.181552 17 O s 329 0.173294 16 N py
97 0.168203 4 O s 389 -0.166902 18 O s
Vector 34 Occ=2.000000D+00 E=-5.275993D-01
MO Center= -4.3D-01, -6.3D-01, 6.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.179350 3 O s 38 0.163677 2 N pz
97 0.160490 4 O s 65 0.158991 3 O px
Vector 35 Occ=2.000000D+00 E=-5.096116D-01
MO Center= -8.3D-01, 8.0D-01, -5.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.182433 19 O s 414 0.156845 19 O s
181 0.151820 7 N px
Vector 36 Occ=2.000000D+00 E=-4.864162D-01
MO Center= -5.5D-01, -1.6D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.175945 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.745457D-01
MO Center= -6.8D-02, 5.2D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.170233 19 O py 123 0.159930 5 C px
418 0.150327 19 O s
Vector 38 Occ=2.000000D+00 E=-4.623819D-01
MO Center= -8.5D-02, 1.2D+00, -4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.199415 13 C pz 313 -0.176592 15 H s
285 0.150992 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.557851D-01
MO Center= 2.4D-01, 2.6D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.165126 5 C py 254 -0.153862 11 H s
Vector 40 Occ=2.000000D+00 E=-4.440780D-01
MO Center= -8.1D-01, 5.4D-01, 4.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.216991 6 C px 205 -0.186855 8 H s
156 0.171260 6 C px 148 0.155612 6 C px
Vector 41 Occ=2.000000D+00 E=-3.763768D-01
MO Center= 5.4D-01, 1.5D-01, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.173611 17 O pz 229 0.171054 10 N s
363 0.153064 17 O pz 230 0.151996 10 N px
Vector 42 Occ=2.000000D+00 E=-3.588410D-01
MO Center= 8.5D-01, -3.1D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.225717 10 N s 14 -0.173383 1 N s
386 0.165427 18 O px 357 0.157512 17 O px
390 0.150555 18 O px
Vector 43 Occ=2.000000D+00 E=-3.531274D-01
MO Center= -1.2D+00, 1.1D+00, -8.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.269985 19 O py 420 0.259566 19 O py
415 0.209277 19 O px 419 0.195490 19 O px
412 0.187288 19 O py 417 -0.186221 19 O pz
421 -0.179008 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.477429D-01
MO Center= 2.2D+00, 6.1D-01, 9.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 0.241213 18 O pz 359 -0.224238 17 O pz
392 0.218225 18 O pz 43 -0.216695 2 N s
357 0.202611 17 O px 363 -0.201449 17 O pz
237 0.187413 10 N s 361 0.184537 17 O px
286 0.177366 13 C s 386 -0.173930 18 O px
Vector 45 Occ=2.000000D+00 E=-3.341216D-01
MO Center= -1.1D+00, -1.8D+00, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.208067 3 O py 96 0.197003 4 O pz
70 0.189813 3 O py 94 0.177600 4 O px
335 0.177617 16 N s 67 -0.175888 3 O pz
100 0.175659 4 O pz 159 0.169653 6 C s
98 0.160867 4 O px 71 -0.156263 3 O pz
Vector 46 Occ=2.000000D+00 E=-3.325381D-01
MO Center= -3.7D-01, -6.9D-01, 7.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.187855 4 O py 386 -0.172471 18 O px
390 -0.165109 18 O px 99 0.163496 4 O py
Vector 47 Occ=2.000000D+00 E=-3.236573D-01
MO Center= 1.6D+00, 2.7D-01, 6.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.186332 17 O px 357 0.183761 17 O px
359 0.182707 17 O pz 363 0.176912 17 O pz
387 0.174092 18 O py 358 0.165755 17 O py
237 0.163205 10 N s
Vector 48 Occ=2.000000D+00 E=-3.175485D-01
MO Center= -8.5D-01, -1.4D+00, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.235712 4 O px 66 0.231126 3 O py
70 0.221967 3 O py 98 -0.212010 4 O px
90 -0.164593 4 O px 237 0.163210 10 N s
62 0.159120 3 O py
Vector 49 Occ=2.000000D+00 E=-3.078739D-01
MO Center= -4.5D-01, -7.6D-01, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215704 1 N pz 13 0.180486 1 N pz
67 -0.177212 3 O pz 335 0.162391 16 N s
71 -0.159502 3 O pz 236 0.150086 10 N pz
237 -0.150586 10 N s
Vector 50 Occ=2.000000D+00 E=-2.875315D-01
MO Center= -6.8D-01, 7.0D-01, -4.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.248213 7 N py 182 0.239737 7 N py
185 -0.169283 7 N px 178 0.163936 7 N py
Vector 51 Occ=0.000000D+00 E=-8.750062D-02
MO Center= 2.2D+00, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.484624 6 C s 334 0.323406 16 N pz
332 -0.303850 16 N px 330 0.275935 16 N pz
286 -0.265895 13 C s 328 -0.255606 16 N px
217 -0.205719 9 H s 363 -0.201111 17 O pz
390 0.194188 18 O px 361 0.191239 17 O px
Vector 52 Occ=0.000000D+00 E=-7.360566D-02
MO Center= -1.3D+00, -1.9D+00, -2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.540658 5 C s 159 -0.515263 6 C s
43 0.469750 2 N s 237 -0.314271 10 N s
42 -0.294112 2 N pz 286 0.267960 13 C s
16 0.261959 1 N py 38 -0.254667 2 N pz
41 0.252567 2 N py 40 -0.222736 2 N px
Vector 53 Occ=0.000000D+00 E=-3.055554D-02
MO Center= -2.0D+00, 1.9D+00, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.011056 13 C s 159 2.331395 6 C s
441 -0.899097 20 H s 43 -0.847127 2 N s
315 -0.716937 15 H s 207 -0.704052 8 H s
335 -0.653888 16 N s 188 -0.600096 7 N s
305 -0.560123 14 H s 282 0.508235 13 C s
Vector 54 Occ=0.000000D+00 E=-4.465844D-03
MO Center= -1.1D-01, 1.5D+00, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.428509 13 C s 217 -1.758065 9 H s
130 1.537608 5 C s 305 -1.231293 14 H s
237 -1.175146 10 N s 256 -1.177941 11 H s
315 -1.142529 15 H s 441 0.966879 20 H s
14 -0.827994 1 N s 159 0.798519 6 C s
Vector 55 Occ=0.000000D+00 E=-1.475821D-03
MO Center= 2.3D-02, 1.4D+00, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.670346 6 C s 130 -3.452744 5 C s
315 3.155215 15 H s 286 -2.890019 13 C s
217 -1.887460 9 H s 266 1.790515 12 H s
289 1.743286 13 C pz 305 -1.249153 14 H s
207 -1.020158 8 H s 131 0.852905 5 C px
Vector 56 Occ=0.000000D+00 E= 8.474078D-03
MO Center= 2.6D-01, 1.1D+00, -9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.603255 5 C s 286 -6.446225 13 C s
266 -2.357354 12 H s 305 1.922199 14 H s
315 1.759524 15 H s 256 -1.567329 11 H s
14 -1.479952 1 N s 126 1.355615 5 C s
239 1.092663 10 N py 207 -1.048952 8 H s
Vector 57 Occ=0.000000D+00 E= 1.781561D-02
MO Center= -1.5D+00, 6.7D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.729840 8 H s 159 -2.496376 6 C s
188 -1.667353 7 N s 160 1.556813 6 C px
161 1.424213 6 C py 256 -1.410936 11 H s
217 -1.382301 9 H s 130 1.373730 5 C s
286 1.323423 13 C s 335 -1.124193 16 N s
Vector 58 Occ=0.000000D+00 E= 2.703407D-02
MO Center= 4.3D-01, 8.1D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.910007 6 C s 256 3.583673 11 H s
188 -3.392532 7 N s 217 -3.195009 9 H s
130 -2.908478 5 C s 315 -2.303182 15 H s
286 -2.216717 13 C s 305 2.199906 14 H s
266 -2.113673 12 H s 160 2.071231 6 C px
Vector 59 Occ=0.000000D+00 E= 3.173549D-02
MO Center= -7.7D-01, 1.2D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.184398 13 C s 207 -4.274300 8 H s
160 -3.215185 6 C px 256 -2.925457 11 H s
266 2.581611 12 H s 217 2.442871 9 H s
130 -2.366423 5 C s 288 -2.218166 13 C py
131 2.186509 5 C px 188 -2.034280 7 N s
Vector 60 Occ=0.000000D+00 E= 3.818918D-02
MO Center= 2.9D-01, 1.1D+00, -5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.490580 5 C s 305 -5.364963 14 H s
266 -5.264702 12 H s 159 -4.456596 6 C s
315 4.283102 15 H s 256 3.858135 11 H s
289 3.790776 13 C pz 131 -3.072603 5 C px
132 3.054251 5 C py 237 -2.203676 10 N s
Vector 61 Occ=0.000000D+00 E= 4.048349D-02
MO Center= 9.2D-01, 1.0D+00, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.625346 6 C s 286 -3.289873 13 C s
287 1.980464 13 C px 43 -1.835008 2 N s
217 -1.688290 9 H s 160 1.657860 6 C px
266 -1.430343 12 H s 207 1.408049 8 H s
305 1.356348 14 H s 130 1.250750 5 C s
Vector 62 Occ=0.000000D+00 E= 5.561915D-02
MO Center= -4.7D-01, -2.0D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.296039 6 C s 188 -4.139793 7 N s
286 3.276142 13 C s 162 -2.318520 6 C pz
43 -2.070274 2 N s 256 -1.998461 11 H s
130 1.712293 5 C s 160 1.683929 6 C px
315 -1.491419 15 H s 14 -1.472946 1 N s
Vector 63 Occ=0.000000D+00 E= 6.932970D-02
MO Center= -2.1D-01, 6.1D-01, -6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.241289 6 C s 130 4.197163 5 C s
266 -3.995882 12 H s 188 -3.583137 7 N s
162 -2.898648 6 C pz 14 -2.657033 1 N s
133 -2.285678 5 C pz 217 1.909708 9 H s
132 1.797012 5 C py 315 -1.507742 15 H s
Vector 64 Occ=0.000000D+00 E= 7.366735D-02
MO Center= -6.5D-01, 1.4D+00, -4.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.526466 5 C s 237 -5.367186 10 N s
217 -4.046248 9 H s 315 3.954123 15 H s
14 -3.828890 1 N s 286 3.637470 13 C s
289 3.647924 13 C pz 305 -3.254497 14 H s
422 -2.965110 19 O s 159 2.820395 6 C s
Vector 65 Occ=0.000000D+00 E= 8.421932D-02
MO Center= -3.5D-01, 3.8D-01, 3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.236084 5 C s 207 -4.795287 8 H s
237 -4.608029 10 N s 131 -4.083830 5 C px
160 -4.028985 6 C px 188 -3.158782 7 N s
266 -2.754375 12 H s 286 2.569890 13 C s
287 2.489422 13 C px 159 2.406688 6 C s
Vector 66 Occ=0.000000D+00 E= 8.900990D-02
MO Center= -5.3D-01, 5.3D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.309674 5 C s 286 7.764469 13 C s
159 -6.306991 6 C s 315 -5.320405 15 H s
14 -4.788679 1 N s 188 -4.650169 7 N s
43 4.086144 2 N s 237 -3.524158 10 N s
305 3.245309 14 H s 289 -3.006796 13 C pz
Vector 67 Occ=0.000000D+00 E= 9.010388D-02
MO Center= 2.8D-01, 6.5D-01, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.424746 6 C s 130 -8.297284 5 C s
286 7.782865 13 C s 160 6.809828 6 C px
237 -6.156081 10 N s 217 -5.915924 9 H s
188 -4.196184 7 N s 207 4.003478 8 H s
315 -3.557978 15 H s 43 -2.510152 2 N s
Vector 68 Occ=0.000000D+00 E= 9.634671D-02
MO Center= 1.4D-02, -2.9D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.705157 6 C s 335 8.063104 16 N s
130 -7.036768 5 C s 256 -4.979660 11 H s
131 4.843212 5 C px 207 -4.756802 8 H s
43 4.543952 2 N s 237 -3.994493 10 N s
305 -3.932889 14 H s 266 3.600267 12 H s
Vector 69 Occ=0.000000D+00 E= 9.919715D-02
MO Center= 4.7D-01, 6.9D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.942518 6 C s 188 -6.277671 7 N s
266 5.834487 12 H s 43 -4.088777 2 N s
288 4.050579 13 C py 305 -3.965786 14 H s
286 -3.845386 13 C s 237 3.778224 10 N s
133 3.161266 5 C pz 160 3.104989 6 C px
Vector 70 Occ=0.000000D+00 E= 1.024694D-01
MO Center= -3.4D-01, -7.3D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.147373 1 N s 132 5.444811 5 C py
130 5.352534 5 C s 159 -4.674416 6 C s
256 4.328182 11 H s 335 -4.297622 16 N s
72 -3.643959 3 O s 44 -3.579981 2 N px
188 -3.465479 7 N s 45 -3.165077 2 N py
Vector 71 Occ=0.000000D+00 E= 1.055644D-01
MO Center= 4.5D-01, 1.3D+00, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.101834 13 C s 130 -16.578774 5 C s
14 7.947312 1 N s 159 -6.241131 6 C s
288 -4.813634 13 C py 132 -4.579782 5 C py
315 -4.337925 15 H s 239 -3.975739 10 N py
188 -3.885749 7 N s 237 3.379580 10 N s
Vector 72 Occ=0.000000D+00 E= 1.123958D-01
MO Center= -7.2D-01, 1.1D+00, -4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.548409 6 C s 130 -13.277108 5 C s
237 12.643259 10 N s 286 -12.504101 13 C s
43 -7.734206 2 N s 335 -5.401505 16 N s
162 -5.104492 6 C pz 14 4.271922 1 N s
133 -4.024297 5 C pz 16 -3.563860 1 N py
Vector 73 Occ=0.000000D+00 E= 1.141830D-01
MO Center= -1.2D-01, 8.5D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.505766 6 C s 217 -8.672382 9 H s
14 -6.722775 1 N s 43 5.989456 2 N s
162 4.901471 6 C pz 237 3.928136 10 N s
188 3.827033 7 N s 130 3.563153 5 C s
266 -2.751162 12 H s 131 -2.702023 5 C px
Vector 74 Occ=0.000000D+00 E= 1.169434D-01
MO Center= 1.2D+00, 3.7D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.761213 5 C s 256 -6.746594 11 H s
286 -6.066585 13 C s 133 4.683803 5 C pz
43 4.212356 2 N s 159 -3.897494 6 C s
337 3.671230 16 N py 131 3.567703 5 C px
393 -3.343580 18 O s 305 3.256478 14 H s
Vector 75 Occ=0.000000D+00 E= 1.213731D-01
MO Center= -1.0D+00, 2.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 6.605961 8 H s 160 5.918369 6 C px
217 -5.515238 9 H s 130 -5.064531 5 C s
188 -3.974194 7 N s 286 -3.755946 13 C s
315 3.135532 15 H s 72 1.986454 3 O s
16 1.921212 1 N py 189 -1.852229 7 N px
Vector 76 Occ=0.000000D+00 E= 1.225901D-01
MO Center= -4.2D-01, -3.1D-02, -8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.020947 5 C s 286 -7.954412 13 C s
207 6.062699 8 H s 266 -5.765115 12 H s
160 5.417514 6 C px 43 -5.293125 2 N s
289 -4.282836 13 C pz 288 3.838249 13 C py
15 -3.517857 1 N px 237 3.524873 10 N s
Vector 77 Occ=0.000000D+00 E= 1.293968D-01
MO Center= -5.1D-01, -6.9D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.863093 5 C s 159 -9.850330 6 C s
160 -7.204840 6 C px 237 -6.308950 10 N s
207 -5.645907 8 H s 289 5.510804 13 C pz
286 5.427792 13 C s 335 5.406242 16 N s
266 -4.770284 12 H s 315 4.419167 15 H s
Vector 78 Occ=0.000000D+00 E= 1.318216D-01
MO Center= -1.7D-01, 3.9D-01, -8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.749119 6 C s 130 9.536852 5 C s
188 8.112727 7 N s 315 7.842322 15 H s
266 -7.242917 12 H s 289 7.157811 13 C pz
305 -6.171422 14 H s 43 4.299841 2 N s
133 -4.211209 5 C pz 422 -3.435115 19 O s
Vector 79 Occ=0.000000D+00 E= 1.373760D-01
MO Center= 3.0D-01, -2.2D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.299518 6 C s 256 -6.851110 11 H s
131 5.107539 5 C px 305 4.842673 14 H s
132 -4.661291 5 C py 188 -4.420766 7 N s
337 -3.926674 16 N py 126 3.414209 5 C s
364 -3.351642 17 O s 239 3.278243 10 N py
Vector 80 Occ=0.000000D+00 E= 1.422349D-01
MO Center= 3.1D-01, 1.8D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.590987 13 C s 188 -6.239210 7 N s
159 -5.834097 6 C s 256 -5.096235 11 H s
335 -4.612231 16 N s 132 -4.418077 5 C py
72 -4.302263 3 O s 305 -3.787862 14 H s
237 3.245280 10 N s 289 3.222603 13 C pz
Vector 81 Occ=0.000000D+00 E= 1.520719D-01
MO Center= -3.3D-01, 3.8D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.542115 7 N s 159 -12.551437 6 C s
14 9.053069 1 N s 422 -7.544660 19 O s
237 -6.421588 10 N s 266 5.321720 12 H s
337 -4.914656 16 N py 335 4.749275 16 N s
256 -4.602540 11 H s 364 -4.378788 17 O s
Vector 82 Occ=0.000000D+00 E= 1.624192D-01
MO Center= -4.9D-02, -5.6D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.344535 2 N s 14 -11.773458 1 N s
159 -6.676897 6 C s 286 6.470952 13 C s
44 6.404701 2 N px 16 5.355621 1 N py
130 -4.933401 5 C s 72 3.659599 3 O s
101 -3.511404 4 O s 17 3.463536 1 N pz
Vector 83 Occ=0.000000D+00 E= 1.672037D-01
MO Center= 1.8D-01, -1.8D-01, 7.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.690617 2 N s 14 -12.745323 1 N s
130 -11.828860 5 C s 159 7.447138 6 C s
132 -6.845911 5 C py 45 5.930692 2 N py
46 5.904641 2 N pz 393 5.679088 18 O s
337 -5.550206 16 N py 237 5.506634 10 N s
Vector 84 Occ=0.000000D+00 E= 1.699056D-01
MO Center= 1.7D-01, -4.3D-02, 8.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.082758 5 C s 159 -14.183275 6 C s
237 -10.403016 10 N s 335 9.641526 16 N s
72 -6.568764 3 O s 101 5.985949 4 O s
46 5.303102 2 N pz 188 4.927731 7 N s
337 4.910996 16 N py 44 -4.855244 2 N px
Vector 85 Occ=0.000000D+00 E= 1.759742D-01
MO Center= -5.2D-01, 6.1D-01, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.810687 5 C s 335 -6.658513 16 N s
43 5.596714 2 N s 188 4.330259 7 N s
14 -3.106909 1 N s 286 -3.032793 13 C s
422 -2.957994 19 O s 238 2.582189 10 N px
239 2.433819 10 N py 189 2.393183 7 N px
Vector 86 Occ=0.000000D+00 E= 1.775938D-01
MO Center= -7.6D-01, -5.4D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.574452 13 C s 188 -9.538947 7 N s
155 5.840495 6 C s 288 -5.799784 13 C py
130 -5.525475 5 C s 422 5.547913 19 O s
159 -5.089790 6 C s 190 4.609774 7 N py
282 3.524133 13 C s 132 -2.324393 5 C py
Vector 87 Occ=0.000000D+00 E= 1.867513D-01
MO Center= 3.6D-02, 3.7D-01, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.800473 10 N s 335 -9.494939 16 N s
286 -8.593666 13 C s 188 8.164095 7 N s
43 6.745699 2 N s 14 -4.993014 1 N s
282 -4.712088 13 C s 130 4.451853 5 C s
161 4.133516 6 C py 288 3.549322 13 C py
Vector 88 Occ=0.000000D+00 E= 1.965636D-01
MO Center= 6.1D-01, 1.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.444106 2 N s 14 -8.743860 1 N s
130 8.029244 5 C s 188 7.692740 7 N s
238 6.337921 10 N px 237 -4.652460 10 N s
126 4.389682 5 C s 286 -4.401541 13 C s
217 -3.698805 9 H s 256 3.462930 11 H s
Vector 89 Occ=0.000000D+00 E= 2.023420D-01
MO Center= 8.6D-01, 3.7D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.756048 6 C s 130 9.104008 5 C s
237 -9.069939 10 N s 335 8.121843 16 N s
43 -7.760756 2 N s 188 -6.342959 7 N s
266 -4.133114 12 H s 338 -3.714217 16 N pz
162 -3.583772 6 C pz 126 3.017594 5 C s
Vector 90 Occ=0.000000D+00 E= 2.071638D-01
MO Center= 8.0D-02, 3.2D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 16.890079 13 C s 43 14.962480 2 N s
130 -12.243225 5 C s 159 -8.854241 6 C s
288 -4.932440 13 C py 337 -4.882768 16 N py
15 4.338705 1 N px 16 4.206432 1 N py
160 -4.047949 6 C px 393 3.749732 18 O s
Vector 91 Occ=0.000000D+00 E= 2.091683D-01
MO Center= 4.5D-02, 8.5D-02, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.792552 2 N s 131 5.523089 5 C px
130 -4.852543 5 C s 188 4.400696 7 N s
256 -3.442647 11 H s 266 3.385285 12 H s
337 3.197355 16 N py 289 -3.155808 13 C pz
315 -3.064757 15 H s 287 -2.907930 13 C px
Vector 92 Occ=0.000000D+00 E= 2.208586D-01
MO Center= -2.7D-01, 5.0D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.290390 13 C s 130 -9.395753 5 C s
335 -8.498990 16 N s 14 5.757810 1 N s
337 -5.696499 16 N py 160 5.234376 6 C px
288 -5.060336 13 C py 133 -4.779204 5 C pz
207 4.398526 8 H s 393 4.402829 18 O s
Vector 93 Occ=0.000000D+00 E= 2.228532D-01
MO Center= -5.7D-01, 1.2D-01, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.922310 6 C s 335 -7.850244 16 N s
188 -6.679737 7 N s 162 -4.860834 6 C pz
15 -4.416934 1 N px 43 -4.010668 2 N s
160 3.557671 6 C px 237 -3.573128 10 N s
44 3.464665 2 N px 287 3.264127 13 C px
Vector 94 Occ=0.000000D+00 E= 2.310323D-01
MO Center= -3.2D-01, 1.1D-01, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.606771 2 N s 335 8.393256 16 N s
159 -7.825677 6 C s 188 6.091198 7 N s
130 -5.138148 5 C s 237 -4.916994 10 N s
17 4.721096 1 N pz 160 -4.653139 6 C px
161 4.626209 6 C py 191 -4.303076 7 N pz
Vector 95 Occ=0.000000D+00 E= 2.374763D-01
MO Center= 1.9D-01, -9.8D-02, -9.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.383887 6 C s 286 -14.202674 13 C s
160 8.493080 6 C px 130 -5.901288 5 C s
16 -5.533718 1 N py 43 -4.943338 2 N s
289 -4.583231 13 C pz 188 -4.468644 7 N s
132 4.393564 5 C py 131 3.808362 5 C px
Vector 96 Occ=0.000000D+00 E= 2.412244D-01
MO Center= -2.4D-01, 6.8D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.504418 6 C s 130 -15.173214 5 C s
286 -5.679571 13 C s 132 -5.292079 5 C py
43 -4.699784 2 N s 162 -4.551409 6 C pz
189 3.995056 7 N px 287 3.914491 13 C px
237 3.854055 10 N s 190 3.816964 7 N py
Vector 97 Occ=0.000000D+00 E= 2.466508D-01
MO Center= -3.6D-01, -1.9D-01, 5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.315665 5 C s 335 -10.339770 16 N s
14 -9.628991 1 N s 160 5.355209 6 C px
207 4.890511 8 H s 217 -4.902914 9 H s
131 -3.812791 5 C px 132 2.989255 5 C py
188 -2.914946 7 N s 126 2.800575 5 C s
Vector 98 Occ=0.000000D+00 E= 2.522827D-01
MO Center= -2.1D-06, -8.6D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.365153 5 C s 159 -30.796953 6 C s
132 8.508816 5 C py 188 6.918244 7 N s
15 -6.832703 1 N px 160 -6.642083 6 C px
286 -6.573273 13 C s 217 5.551634 9 H s
43 -5.410814 2 N s 266 -4.678212 12 H s
Vector 99 Occ=0.000000D+00 E= 2.571193D-01
MO Center= -2.5D-01, -2.1D-01, 7.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.143486 6 C s 335 -10.022722 16 N s
43 -7.490430 2 N s 188 5.747137 7 N s
16 -5.668375 1 N py 160 5.566037 6 C px
190 -5.534602 7 N py 422 -5.383940 19 O s
238 5.288044 10 N px 237 4.394801 10 N s
Vector 100 Occ=0.000000D+00 E= 2.630518D-01
MO Center= 2.4D-01, 9.2D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 37.542822 13 C s 159 -23.284942 6 C s
335 -13.956790 16 N s 14 12.421839 1 N s
130 -8.629272 5 C s 288 -8.105837 13 C py
160 -5.734784 6 C px 188 -5.243391 7 N s
238 4.901822 10 N px 155 -4.311426 6 C s
Vector 101 Occ=0.000000D+00 E= 2.652171D-01
MO Center= 4.7D-01, -7.0D-02, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 12.649170 13 C s 130 9.677916 5 C s
337 -5.642447 16 N py 188 5.496896 7 N s
289 4.916002 13 C pz 14 -4.749530 1 N s
364 -4.117023 17 O s 256 -3.848123 11 H s
159 -3.826498 6 C s 160 -3.700008 6 C px
Vector 102 Occ=0.000000D+00 E= 2.700385D-01
MO Center= 5.1D-01, 6.7D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.742888 13 C s 237 -16.076277 10 N s
335 12.450360 16 N s 14 7.831483 1 N s
43 -6.687179 2 N s 289 5.711118 13 C pz
159 -5.655014 6 C s 16 -4.919112 1 N py
305 -4.559634 14 H s 160 -4.118679 6 C px
Vector 103 Occ=0.000000D+00 E= 2.789569D-01
MO Center= 5.3D-01, 2.4D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.844103 16 N s 289 -5.595414 13 C pz
315 -4.416487 15 H s 238 -4.290410 10 N px
159 -3.806595 6 C s 337 2.967566 16 N py
314 -2.924334 15 H s 130 2.841916 5 C s
161 2.840401 6 C py 239 -2.814299 10 N py
Vector 104 Occ=0.000000D+00 E= 2.817354D-01
MO Center= 4.2D-01, 1.5D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 19.817797 10 N s 130 -16.283782 5 C s
335 -13.295058 16 N s 160 8.894153 6 C px
133 -7.276767 5 C pz 289 6.403902 13 C pz
207 6.326925 8 H s 305 -5.402938 14 H s
336 4.659969 16 N px 315 4.593545 15 H s
Vector 105 Occ=0.000000D+00 E= 2.853613D-01
MO Center= -2.9D-01, 4.9D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 20.144175 13 C s 130 -12.528252 5 C s
191 7.914269 7 N pz 239 -6.526722 10 N py
188 -6.201361 7 N s 422 5.797224 19 O s
315 -5.668430 15 H s 289 -5.417410 13 C pz
159 -5.298884 6 C s 16 -4.681438 1 N py
Vector 106 Occ=0.000000D+00 E= 2.939801D-01
MO Center= -4.8D-01, -1.2D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.481486 2 N s 130 -21.374820 5 C s
14 -12.823668 1 N s 335 10.953938 16 N s
16 8.710137 1 N py 132 -8.577192 5 C py
131 8.239259 5 C px 15 7.920583 1 N px
240 -6.525336 10 N pz 256 -5.998660 11 H s
Vector 107 Occ=0.000000D+00 E= 2.950829D-01
MO Center= -2.9D-01, -2.0D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 20.258576 13 C s 14 -16.134633 1 N s
43 14.417591 2 N s 335 -14.247881 16 N s
237 11.114354 10 N s 130 -10.920751 5 C s
239 -8.403435 10 N py 160 4.785063 6 C px
101 -4.697600 4 O s 288 -4.603043 13 C py
Vector 108 Occ=0.000000D+00 E= 3.007905D-01
MO Center= 4.3D-02, 1.9D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 35.915196 16 N s 237 -30.465745 10 N s
159 -17.960403 6 C s 188 13.138906 7 N s
286 12.024523 13 C s 43 10.134386 2 N s
240 -9.742672 10 N pz 130 -7.675105 5 C s
338 -6.770581 16 N pz 336 -6.487060 16 N px
Vector 109 Occ=0.000000D+00 E= 3.100299D-01
MO Center= 1.1D-01, 9.0D-02, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.643247 2 N s 14 -23.238083 1 N s
188 -16.137893 7 N s 130 12.402293 5 C s
237 -11.126658 10 N s 159 11.046509 6 C s
16 9.211333 1 N py 239 7.311739 10 N py
15 6.572903 1 N px 337 -5.884978 16 N py
Vector 110 Occ=0.000000D+00 E= 3.127631D-01
MO Center= 5.9D-01, 3.2D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 29.181655 16 N s 43 -20.272877 2 N s
130 -17.007173 5 C s 14 14.310620 1 N s
237 -12.376634 10 N s 159 9.696411 6 C s
240 -8.226804 10 N pz 336 -7.042256 16 N px
364 -5.788256 17 O s 46 -5.633103 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.167503D-01
MO Center= 5.2D-02, -5.8D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.245676 7 N s 256 9.837361 11 H s
131 -9.367085 5 C px 159 -9.110166 6 C s
160 -9.149008 6 C px 15 9.011287 1 N px
43 8.959530 2 N s 266 -8.844865 12 H s
132 7.853910 5 C py 133 -6.331175 5 C pz
Vector 112 Occ=0.000000D+00 E= 3.178616D-01
MO Center= 5.1D-02, 5.2D-02, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.673655 2 N s 14 -7.909215 1 N s
289 6.952021 13 C pz 133 6.546997 5 C pz
266 5.914580 12 H s 72 -5.863201 3 O s
126 -5.770362 5 C s 159 -5.771125 6 C s
16 5.647506 1 N py 46 5.224395 2 N pz
Vector 113 Occ=0.000000D+00 E= 3.240284D-01
MO Center= 2.4D-01, -8.1D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.599061 2 N s 335 17.932012 16 N s
237 -14.321431 10 N s 14 -13.538843 1 N s
286 -8.837892 13 C s 45 6.920622 2 N py
44 6.157801 2 N px 16 6.113125 1 N py
336 -6.072884 16 N px 15 5.484119 1 N px
Vector 114 Occ=0.000000D+00 E= 3.310860D-01
MO Center= 3.2D-01, -2.1D-02, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.373138 16 N s 237 -13.279627 10 N s
289 8.676148 13 C pz 240 -8.451449 10 N pz
43 -6.866844 2 N s 315 6.491448 15 H s
131 -5.857224 5 C px 188 5.818578 7 N s
266 -5.537649 12 H s 14 5.037893 1 N s
Vector 115 Occ=0.000000D+00 E= 3.343003D-01
MO Center= 2.3D-01, -3.4D-01, 5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.306208 16 N s 43 14.781464 2 N s
14 -12.482047 1 N s 159 -9.252845 6 C s
188 -8.466209 7 N s 160 -7.897031 6 C px
238 -7.156509 10 N px 237 -7.051847 10 N s
45 5.715904 2 N py 130 5.432238 5 C s
Vector 116 Occ=0.000000D+00 E= 3.404205D-01
MO Center= 9.4D-02, -2.8D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.475663 1 N s 188 -12.554127 7 N s
422 11.385671 19 O s 43 -11.187161 2 N s
335 11.030456 16 N s 286 -9.045323 13 C s
130 8.782404 5 C s 131 -6.494486 5 C px
237 -6.501995 10 N s 191 5.918695 7 N pz
Vector 117 Occ=0.000000D+00 E= 3.437907D-01
MO Center= -1.6D-01, -1.8D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.494283 7 N s 159 -8.252884 6 C s
335 -7.384778 16 N s 338 6.910968 16 N pz
238 5.249387 10 N px 286 -4.070291 13 C s
155 -3.963292 6 C s 46 -3.854711 2 N pz
132 3.794956 5 C py 190 -3.757728 7 N py
Vector 118 Occ=0.000000D+00 E= 3.477743D-01
MO Center= -2.7D-01, -5.5D-02, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.359249 6 C s 43 15.591047 2 N s
14 -11.980855 1 N s 188 -11.878207 7 N s
16 9.223239 1 N py 337 6.547763 16 N py
237 -5.792998 10 N s 286 5.627058 13 C s
101 -4.951453 4 O s 239 -4.701271 10 N py
Vector 119 Occ=0.000000D+00 E= 3.530212D-01
MO Center= -4.0D-01, -7.5D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.619884 2 N s 159 -14.957219 6 C s
16 7.947147 1 N py 101 -7.216362 4 O s
337 6.528942 16 N py 393 -6.240613 18 O s
17 5.657760 1 N pz 162 5.335731 6 C pz
188 4.721020 7 N s 130 -4.464247 5 C s
Vector 120 Occ=0.000000D+00 E= 3.605073D-01
MO Center= -6.2D-01, -2.3D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.838420 6 C s 188 -22.716315 7 N s
130 -18.749020 5 C s 43 -15.709398 2 N s
237 13.530541 10 N s 286 9.024324 13 C s
289 -8.568627 13 C pz 335 -8.194271 16 N s
72 8.103044 3 O s 126 -8.122223 5 C s
Vector 121 Occ=0.000000D+00 E= 3.644537D-01
MO Center= 4.9D-01, -5.3D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.397712 5 C s 159 -12.257013 6 C s
237 -7.073872 10 N s 43 -6.766661 2 N s
155 -6.479888 6 C s 335 -6.432082 16 N s
133 6.303920 5 C pz 364 5.417513 17 O s
160 -5.309424 6 C px 217 4.998678 9 H s
Vector 122 Occ=0.000000D+00 E= 3.732697D-01
MO Center= 8.6D-01, 1.6D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 27.108200 10 N s 335 -21.668044 16 N s
130 11.919437 5 C s 338 11.232492 16 N pz
188 -10.558918 7 N s 336 8.606307 16 N px
240 7.477801 10 N pz 238 6.961930 10 N px
43 -6.278402 2 N s 393 -6.225796 18 O s
Vector 123 Occ=0.000000D+00 E= 3.788207D-01
MO Center= 5.3D-02, 4.5D-01, 9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.288513 7 N s 14 -21.197503 1 N s
237 14.386175 10 N s 43 14.217366 2 N s
422 -13.444041 19 O s 335 -11.702969 16 N s
282 -10.630391 13 C s 191 -8.460744 7 N pz
190 -7.715914 7 N py 336 6.660257 16 N px
Vector 124 Occ=0.000000D+00 E= 3.920845D-01
MO Center= 6.4D-02, -6.6D-01, 5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.342703 1 N s 43 -29.001679 2 N s
130 -17.460377 5 C s 286 16.017284 13 C s
16 -11.854021 1 N py 364 -11.109376 17 O s
45 -10.541146 2 N py 237 9.301427 10 N s
335 9.121323 16 N s 188 -8.492707 7 N s
Vector 125 Occ=0.000000D+00 E= 4.015463D-01
MO Center= 2.6D-02, -7.2D-01, -4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.221938 2 N s 101 -14.312848 4 O s
237 13.584934 10 N s 130 -11.095532 5 C s
44 7.961523 2 N px 14 -7.734056 1 N s
286 7.438405 13 C s 46 -7.171572 2 N pz
335 -6.969597 16 N s 337 -6.876552 16 N py
Vector 126 Occ=0.000000D+00 E= 4.087967D-01
MO Center= -8.7D-02, -3.1D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.717746 6 C s 286 -15.728075 13 C s
43 -13.166454 2 N s 188 -11.820962 7 N s
130 8.759368 5 C s 155 8.598028 6 C s
422 8.347674 19 O s 72 6.704092 3 O s
335 -6.195023 16 N s 16 -6.125058 1 N py
Vector 127 Occ=0.000000D+00 E= 4.234776D-01
MO Center= 7.6D-02, -5.5D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.090779 2 N s 14 -32.777267 1 N s
15 16.773040 1 N px 130 -13.432421 5 C s
16 13.200022 1 N py 45 12.896695 2 N py
237 -10.672006 10 N s 286 9.544964 13 C s
238 6.856286 10 N px 17 5.732472 1 N pz
Vector 128 Occ=0.000000D+00 E= 4.242281D-01
MO Center= -1.9D-01, 2.0D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 33.844727 16 N s 237 -28.300430 10 N s
159 14.041834 6 C s 422 -13.993857 19 O s
286 -12.747445 13 C s 14 10.397398 1 N s
130 9.869536 5 C s 336 -9.730112 16 N px
188 7.419477 7 N s 43 -7.295752 2 N s
Vector 129 Occ=0.000000D+00 E= 4.343285D-01
MO Center= -3.6D-01, 2.2D-01, -2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.905336 7 N s 335 -23.940340 16 N s
422 -23.613239 19 O s 14 13.476169 1 N s
364 12.424602 17 O s 238 9.482674 10 N px
190 -8.606942 7 N py 191 -7.830696 7 N pz
337 7.725147 16 N py 43 -7.663458 2 N s
Vector 130 Occ=0.000000D+00 E= 4.545007D-01
MO Center= 2.4D-02, 8.4D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.665867 7 N s 422 -10.506720 19 O s
393 9.967763 18 O s 335 -9.303645 16 N s
282 -7.553138 13 C s 286 -6.258044 13 C s
43 -5.830939 2 N s 337 -5.717931 16 N py
184 5.675450 7 N s 159 5.543508 6 C s
Vector 131 Occ=0.000000D+00 E= 4.698280D-01
MO Center= -8.5D-01, -1.1D+00, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.917429 3 O s 101 -17.822726 4 O s
188 -14.159582 7 N s 46 -12.472334 2 N pz
44 12.245066 2 N px 422 10.976974 19 O s
130 7.799282 5 C s 237 -7.224071 10 N s
126 7.033963 5 C s 393 -6.689103 18 O s
Vector 132 Occ=0.000000D+00 E= 4.743039D-01
MO Center= 1.2D+00, 3.7D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 -19.078929 18 O s 364 18.929021 17 O s
337 17.393509 16 N py 130 10.344454 5 C s
286 -9.875260 13 C s 101 9.671706 4 O s
72 -8.352025 3 O s 188 -7.629041 7 N s
422 7.107196 19 O s 44 -4.775688 2 N px
Vector 133 Occ=0.000000D+00 E= 4.940383D-01
MO Center= -1.9D-01, 5.1D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.620695 16 N s 286 -11.226483 13 C s
422 7.466503 19 O s 43 7.029866 2 N s
237 -6.886494 10 N s 282 -5.643251 13 C s
155 -5.160629 6 C s 240 -4.792071 10 N pz
101 -4.764848 4 O s 233 4.658270 10 N s
Vector 134 Occ=0.000000D+00 E= 5.074233D-01
MO Center= 7.3D-02, 6.4D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.126379 13 C s 159 -21.592997 6 C s
237 -15.229837 10 N s 282 13.234577 13 C s
130 10.095002 5 C s 364 -6.903480 17 O s
160 -6.614458 6 C px 337 -6.372729 16 N py
72 -6.067565 3 O s 238 5.432868 10 N px
center of mass
--------------
x = 0.03658477 y = -0.05756212 z = 0.01905506
moments of inertia (a.u.)
------------------
1918.257283619665 -628.263114474036 -437.864818790164
-628.263114474036 2319.923843126208 -157.629527774253
-437.864818790164 -157.629527774253 3370.515794891724
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.603725 -0.761081 -0.761081 0.918437
1 0 1 0 1.685967 1.012355 1.012355 -0.338743
1 0 0 1 -0.445217 -0.321177 -0.321177 0.197136
2 2 0 0 -62.084555 -514.958694 -514.958694 967.832832
2 1 1 0 -8.009642 -157.106292 -157.106292 306.202943
2 1 0 1 -4.135040 -110.116089 -110.116089 216.097138
2 0 2 0 -60.423104 -417.035993 -417.035993 773.648882
2 0 1 1 -3.594800 -39.877377 -39.877377 76.159955
2 0 0 2 -55.981483 -146.433631 -146.433631 236.885778
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.930139 -1.585203 0.359216 -0.001071 0.000734 0.000632
2 N -2.470209 -3.551897 -0.423383 -0.000452 0.001345 0.000538
3 O -4.453567 -3.880874 0.713957 0.000794 -0.000224 -0.000037
4 O -1.642122 -4.867890 -2.142551 0.000080 -0.000700 -0.000990
5 C 1.167605 -0.992411 -1.394326 0.001160 -0.001647 -0.000301
6 C -2.152343 0.596789 1.574612 -0.000449 -0.000172 -0.000378
7 N -2.071958 2.830944 -0.018040 0.000018 -0.000756 -0.000083
8 H -4.081590 0.074526 2.011487 0.000207 -0.000127 0.000265
9 H -1.164711 1.053058 3.323881 0.000330 0.000134 0.000022
10 N 2.268383 1.391438 -0.629097 -0.000228 0.001236 0.000868
11 H 2.571571 -2.473267 -1.349204 -0.000315 0.000245 -0.000126
12 H 0.451375 -0.764709 -3.309306 0.000016 0.000071 0.000165
13 C 0.533816 3.569505 -0.594243 0.001241 -0.000013 0.000398
14 H 1.216562 4.883674 0.820378 -0.000070 0.000116 -0.000513
15 H 0.517338 4.477234 -2.435020 -0.000883 -0.000077 -0.000222
16 N 4.108010 1.276796 1.297476 -0.000817 0.000412 -0.000209
17 O 5.029305 -0.785569 1.748556 0.000141 -0.000024 0.000162
18 O 4.704941 3.278286 2.278090 0.000050 -0.000777 -0.000147
19 O -3.318428 2.199124 -2.362156 0.000104 0.000282 -0.000131
20 H -4.776224 3.288285 -2.371720 0.000146 -0.000059 0.000087
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.48 | 511.80 |
----------------------------------------
| WALL | 0.48 | 511.68 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -768.36759897 -5.0D-05 0.00116 0.00023 0.01577 0.03948 19120.9
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38521 -0.00042
2 Stretch 1 5 1.48045 0.00005
3 Stretch 1 6 1.47146 -0.00052
4 Stretch 2 3 1.22233 -0.00067
5 Stretch 2 4 1.22663 0.00116
6 Stretch 5 10 1.44728 0.00035
7 Stretch 5 11 1.08010 -0.00040
8 Stretch 5 12 1.08861 -0.00015
9 Stretch 6 7 1.45254 -0.00011
10 Stretch 6 8 1.08263 -0.00011
11 Stretch 6 9 1.09010 0.00021
12 Stretch 7 13 1.46531 0.00004
13 Stretch 7 19 1.44416 -0.00013
14 Stretch 10 13 1.47354 -0.00044
15 Stretch 10 16 1.41093 -0.00055
16 Stretch 13 14 1.08376 -0.00030
17 Stretch 13 15 1.08613 0.00017
18 Stretch 16 17 1.21890 0.00011
19 Stretch 16 18 1.22100 -0.00073
20 Stretch 19 20 0.96298 -0.00015
21 Bend 1 2 3 117.70839 -0.00010
22 Bend 1 2 4 115.98260 0.00023
23 Bend 1 5 10 108.12590 -0.00027
24 Bend 1 5 11 110.37593 0.00011
25 Bend 1 5 12 110.23426 0.00004
26 Bend 1 6 7 111.85215 -0.00009
27 Bend 1 6 8 107.90868 -0.00007
28 Bend 1 6 9 109.52612 0.00006
29 Bend 2 1 5 114.39060 -0.00022
30 Bend 2 1 6 117.49299 -0.00003
31 Bend 3 2 4 126.23294 -0.00013
32 Bend 5 1 6 115.92978 0.00025
33 Bend 5 10 13 115.75717 0.00005
34 Bend 5 10 16 116.25661 -0.00022
35 Bend 6 7 13 111.43153 0.00018
36 Bend 6 7 19 107.25156 0.00006
37 Bend 7 6 8 111.05676 0.00015
38 Bend 7 6 9 107.36071 -0.00004
39 Bend 7 13 10 112.34417 -0.00013
40 Bend 7 13 14 109.94595 0.00004
41 Bend 7 13 15 107.27925 -0.00026
42 Bend 7 19 20 103.40535 -0.00009
43 Bend 8 6 9 109.10598 -0.00001
44 Bend 10 5 11 110.44717 0.00019
45 Bend 10 5 12 107.70448 -0.00003
46 Bend 10 13 14 107.63177 0.00007
47 Bend 10 13 15 109.85884 0.00029
48 Bend 10 16 17 117.12712 0.00002
49 Bend 10 16 18 116.63397 0.00019
50 Bend 11 5 12 109.89915 -0.00003
51 Bend 13 7 19 108.22954 -0.00011
52 Bend 13 10 16 117.02477 0.00017
53 Bend 14 13 15 109.77762 -0.00001
54 Bend 17 16 18 126.15461 -0.00021
55 Torsion 1 5 10 13 -58.72367 0.00004
56 Torsion 1 5 10 16 84.45932 0.00010
57 Torsion 1 6 7 13 -60.05390 -0.00011
58 Torsion 1 6 7 19 58.22660 -0.00011
59 Torsion 2 1 5 10 168.06226 -0.00015
60 Torsion 2 1 5 11 -71.02683 -0.00003
61 Torsion 2 1 5 12 50.56558 0.00003
62 Torsion 2 1 6 7 -110.13761 0.00004
63 Torsion 2 1 6 8 12.30224 0.00012
64 Torsion 2 1 6 9 130.95992 0.00010
65 Torsion 3 2 1 5 -168.67827 -0.00031
66 Torsion 3 2 1 6 -27.67249 -0.00020
67 Torsion 4 2 1 5 14.29363 -0.00017
68 Torsion 4 2 1 6 155.29941 -0.00007
69 Torsion 5 1 6 7 30.27660 -0.00003
70 Torsion 5 1 6 8 152.71646 0.00004
71 Torsion 5 1 6 9 -88.62587 0.00003
72 Torsion 5 10 13 7 30.43725 0.00005
73 Torsion 5 10 13 14 151.61161 0.00007
74 Torsion 5 10 13 15 -88.89699 0.00027
75 Torsion 5 10 16 17 16.23141 -0.00002
76 Torsion 5 10 16 18 -166.89942 -0.00002
77 Torsion 6 1 5 10 26.42671 -0.00015
78 Torsion 6 1 5 11 147.33763 -0.00002
79 Torsion 6 1 5 12 -91.06996 0.00003
80 Torsion 6 7 13 10 29.40430 -0.00001
81 Torsion 6 7 13 14 -90.43368 -0.00005
82 Torsion 6 7 13 15 150.23470 0.00009
83 Torsion 6 7 19 20 115.36646 -0.00009
84 Torsion 7 13 10 16 -112.45576 0.00014
85 Torsion 8 6 7 13 179.32170 -0.00006
86 Torsion 8 6 7 19 -62.39781 -0.00005
87 Torsion 9 6 7 13 60.12302 -0.00012
88 Torsion 9 6 7 19 178.40352 -0.00011
89 Torsion 10 13 7 19 -88.28741 -0.00013
90 Torsion 11 5 10 13 -179.59026 -0.00003
91 Torsion 11 5 10 16 -36.40727 0.00003
92 Torsion 12 5 10 13 60.38784 -0.00008
93 Torsion 12 5 10 16 -156.42917 -0.00002
94 Torsion 13 7 19 20 -124.29581 0.00009
95 Torsion 13 10 16 17 158.93946 -0.00001
96 Torsion 13 10 16 18 -24.19136 -0.00001
97 Torsion 14 13 7 19 151.87461 -0.00016
98 Torsion 14 13 10 16 8.71860 0.00016
99 Torsion 15 13 7 19 32.54299 -0.00002
100 Torsion 15 13 10 16 128.21000 0.00036
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 19121.9
Time prior to 1st pass: 19122.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3675790731 -1.69D+03 7.31D-05 2.85D-04 19314.5
d= 0,ls=0.0,diis 2 -768.3676278738 -4.88D-05 2.87D-05 1.07D-05 19507.0
d= 0,ls=0.0,diis 3 -768.3676256365 2.24D-06 1.26D-05 3.82D-05 19699.6
d= 0,ls=0.0,diis 4 -768.3676292338 -3.60D-06 1.01D-05 6.62D-07 19892.1
d= 0,ls=0.0,diis 5 -768.3676292748 -4.10D-08 2.50D-06 1.42D-07 20084.7
Total DFT energy = -768.367629274796
One electron energy = -2878.166043629921
Coulomb energy = 1285.075805625364
Exchange-Corr. energy = -96.326166732196
Nuclear repulsion energy = 921.048775461956
Numeric. integr. density = 99.999995361358
Total iterative time = 962.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028186D+01
MO Center= -1.1D+00, 3.2D-01, 8.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565315 6 C s 147 0.452753 6 C s
Vector 14 Occ=2.000000D+00 E=-1.278901D+00
MO Center= 2.3D+00, 6.6D-01, 8.0D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404317 16 N s 356 0.253414 17 O s
385 0.251285 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265519D+00
MO Center= -1.4D+00, -2.0D+00, -2.6D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407210 2 N s 64 0.249472 3 O s
93 0.247778 4 O s
Vector 16 Occ=2.000000D+00 E=-1.121007D+00
MO Center= -1.4D+00, 1.2D+00, -7.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422382 19 O s 180 0.287023 7 N s
418 0.283172 19 O s
Vector 17 Occ=2.000000D+00 E=-1.098481D+00
MO Center= 2.4D+00, 6.7D-01, 9.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353356 18 O s 356 0.348647 17 O s
389 -0.252046 18 O s 360 0.249769 17 O s
329 -0.215055 16 N py 325 -0.152459 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083541D+00
MO Center= -1.5D+00, -2.1D+00, -3.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354698 3 O s 93 -0.346144 4 O s
68 0.255413 3 O s 97 -0.250545 4 O s
36 -0.151262 2 N px
Vector 19 Occ=2.000000D+00 E=-1.036333D+00
MO Center= 2.3D-01, 2.0D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.310283 10 N s 6 0.240002 1 N s
414 -0.188622 19 O s 122 0.162111 5 C s
233 0.154035 10 N s
Vector 20 Occ=2.000000D+00 E=-9.816112D-01
MO Center= 4.1D-02, -3.1D-01, 3.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.351277 1 N s 229 -0.291822 10 N s
Vector 21 Occ=2.000000D+00 E=-9.096756D-01
MO Center= -8.0D-01, 1.0D+00, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335441 7 N s 414 -0.258379 19 O s
418 -0.198109 19 O s 151 0.171949 6 C s
278 0.165521 13 C s 184 0.159288 7 N s
Vector 22 Occ=2.000000D+00 E=-7.917988D-01
MO Center= 7.5D-01, -3.6D-03, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.325663 5 C s 327 -0.196260 16 N s
Vector 23 Occ=2.000000D+00 E=-7.866287D-01
MO Center= -3.7D-01, 4.1D-01, 2.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.306464 13 C s 151 -0.267554 6 C s
35 0.160137 2 N s
Vector 24 Occ=2.000000D+00 E=-7.153844D-01
MO Center= -1.8D-01, 5.1D-01, -6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261419 7 N s 151 -0.186024 6 C s
278 -0.174234 13 C s
Vector 25 Occ=2.000000D+00 E=-6.614450D-01
MO Center= 6.9D-03, -4.3D-02, 2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205653 2 N s 229 0.187334 10 N s
6 -0.181765 1 N s 327 -0.170775 16 N s
64 -0.154160 3 O s
Vector 26 Occ=2.000000D+00 E=-6.162789D-01
MO Center= -2.8D-01, 6.0D-01, -8.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.165906 5 C s
Vector 27 Occ=2.000000D+00 E=-6.042349D-01
MO Center= 1.0D+00, 2.5D-01, 2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.166269 16 N s 328 0.163617 16 N px
360 -0.163374 17 O s 385 -0.163245 18 O s
389 -0.163499 18 O s 356 -0.150988 17 O s
Vector 28 Occ=2.000000D+00 E=-6.012503D-01
MO Center= 7.3D-01, -6.0D-02, 2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.179366 17 O s 389 0.177055 18 O s
330 -0.172453 16 N pz 356 0.166919 17 O s
97 0.163267 4 O s 35 -0.162154 2 N s
327 -0.154466 16 N s 385 0.154330 18 O s
Vector 29 Occ=2.000000D+00 E=-5.848904D-01
MO Center= -9.6D-02, -5.1D-02, 6.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.134097 1 N pz 231 -0.124104 10 N py
68 -0.121497 3 O s 64 -0.120746 3 O s
Vector 30 Occ=2.000000D+00 E=-5.789589D-01
MO Center= -3.7D-01, -1.2D+00, -6.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.170997 4 O s 38 0.165423 2 N pz
93 0.163600 4 O s 36 0.156609 2 N px
68 0.152724 3 O s
Vector 31 Occ=2.000000D+00 E=-5.693250D-01
MO Center= 5.1D-01, -1.5D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.160074 16 N px
Vector 32 Occ=2.000000D+00 E=-5.571509D-01
MO Center= -5.3D-02, 2.4D-01, -7.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.135101 2 N py 237 0.135373 10 N s
415 -0.130498 19 O px
Vector 33 Occ=2.000000D+00 E=-5.420706D-01
MO Center= 4.1D-01, -4.3D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.181794 17 O s 329 0.173557 16 N py
97 0.168251 4 O s 389 -0.167089 18 O s
Vector 34 Occ=2.000000D+00 E=-5.276524D-01
MO Center= -4.3D-01, -6.3D-01, 6.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.179194 3 O s 38 0.163887 2 N pz
97 0.160564 4 O s 65 0.158952 3 O px
Vector 35 Occ=2.000000D+00 E=-5.097510D-01
MO Center= -8.3D-01, 8.0D-01, -5.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.182045 19 O s 414 0.156640 19 O s
181 0.151591 7 N px
Vector 36 Occ=2.000000D+00 E=-4.864153D-01
MO Center= -5.5D-01, -1.6D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.175617 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.745490D-01
MO Center= -7.0D-02, 5.3D-01, -6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.170220 19 O py 123 0.159893 5 C px
418 0.150259 19 O s
Vector 38 Occ=2.000000D+00 E=-4.621692D-01
MO Center= -9.1D-02, 1.2D+00, -4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.201711 13 C pz 313 -0.177178 15 H s
285 0.152916 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.555917D-01
MO Center= 2.4D-01, 2.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.165853 5 C py 254 -0.155403 11 H s
Vector 40 Occ=2.000000D+00 E=-4.440778D-01
MO Center= -8.1D-01, 5.5D-01, 4.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.216485 6 C px 205 -0.186608 8 H s
156 0.170812 6 C px 148 0.155230 6 C px
Vector 41 Occ=2.000000D+00 E=-3.763277D-01
MO Center= 5.4D-01, 1.5D-01, 9.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.173534 17 O pz 229 0.170941 10 N s
363 0.153030 17 O pz 230 0.151384 10 N px
Vector 42 Occ=2.000000D+00 E=-3.587652D-01
MO Center= 8.6D-01, -3.1D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.225101 10 N s 14 -0.173131 1 N s
386 0.165643 18 O px 357 0.157780 17 O px
390 0.150746 18 O px
Vector 43 Occ=2.000000D+00 E=-3.531900D-01
MO Center= -1.2D+00, 1.1D+00, -8.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.270511 19 O py 420 0.260010 19 O py
415 0.208383 19 O px 419 0.194726 19 O px
412 0.187652 19 O py 417 -0.185857 19 O pz
421 -0.178635 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.477579D-01
MO Center= 2.2D+00, 6.1D-01, 9.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 0.242133 18 O pz 359 -0.224706 17 O pz
392 0.219069 18 O pz 43 -0.216056 2 N s
357 0.201749 17 O px 363 -0.201881 17 O pz
237 0.187506 10 N s 361 0.183707 17 O px
286 0.175723 13 C s 386 -0.173295 18 O px
Vector 45 Occ=2.000000D+00 E=-3.342110D-01
MO Center= -1.1D+00, -1.8D+00, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.204510 3 O py 96 0.198356 4 O pz
70 0.186481 3 O py 67 -0.179849 3 O pz
94 0.177226 4 O px 100 0.177145 4 O pz
335 0.173754 16 N s 159 0.168607 6 C s
71 -0.159908 3 O pz 98 0.160371 4 O px
Vector 46 Occ=2.000000D+00 E=-3.324792D-01
MO Center= -3.2D-01, -6.4D-01, 9.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183985 4 O py 386 -0.176336 18 O px
390 -0.168960 18 O px 99 0.159873 4 O py
Vector 47 Occ=2.000000D+00 E=-3.236751D-01
MO Center= 1.6D+00, 2.6D-01, 6.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.185191 17 O px 357 0.182635 17 O px
359 0.181360 17 O pz 363 0.175563 17 O pz
387 0.172597 18 O py 358 0.163878 17 O py
237 0.161832 10 N s
Vector 48 Occ=2.000000D+00 E=-3.176562D-01
MO Center= -8.5D-01, -1.4D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.237065 4 O px 66 0.230486 3 O py
70 0.221359 3 O py 98 -0.213196 4 O px
237 0.167333 10 N s 90 -0.165533 4 O px
62 0.158681 3 O py
Vector 49 Occ=2.000000D+00 E=-3.078731D-01
MO Center= -4.4D-01, -7.5D-01, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.216549 1 N pz 13 0.181197 1 N pz
67 -0.176136 3 O pz 335 0.162323 16 N s
71 -0.158556 3 O pz 236 0.151269 10 N pz
Vector 50 Occ=2.000000D+00 E=-2.875677D-01
MO Center= -6.8D-01, 6.9D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.247553 7 N py 182 0.239173 7 N py
185 -0.169144 7 N px 178 0.163556 7 N py
Vector 51 Occ=0.000000D+00 E=-8.761098D-02
MO Center= 2.2D+00, 6.6D-01, 7.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.482772 6 C s 334 0.324258 16 N pz
332 -0.302936 16 N px 330 0.276665 16 N pz
286 -0.263042 13 C s 328 -0.254924 16 N px
217 -0.202966 9 H s 363 -0.201802 17 O pz
390 0.193708 18 O px 392 -0.192255 18 O pz
Vector 52 Occ=0.000000D+00 E=-7.358504D-02
MO Center= -1.3D+00, -1.9D+00, -2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.543816 5 C s 159 -0.515433 6 C s
43 0.462338 2 N s 237 -0.315208 10 N s
42 -0.295242 2 N pz 286 0.266197 13 C s
16 0.260921 1 N py 38 -0.255561 2 N pz
41 0.251336 2 N py 40 -0.222885 2 N px
Vector 53 Occ=0.000000D+00 E=-3.062102D-02
MO Center= -2.0D+00, 1.9D+00, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.996977 13 C s 159 2.334548 6 C s
441 -0.898669 20 H s 43 -0.844238 2 N s
315 -0.713923 15 H s 207 -0.704218 8 H s
335 -0.652794 16 N s 188 -0.594252 7 N s
305 -0.558109 14 H s 282 0.506512 13 C s
Vector 54 Occ=0.000000D+00 E=-4.498819D-03
MO Center= -1.3D-01, 1.5D+00, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.407557 13 C s 217 -1.795631 9 H s
130 1.426833 5 C s 305 -1.258318 14 H s
256 -1.175826 11 H s 237 -1.157452 10 N s
315 -1.097387 15 H s 441 0.964355 20 H s
159 0.892258 6 C s 14 -0.834314 1 N s
Vector 55 Occ=0.000000D+00 E=-1.442961D-03
MO Center= 4.2D-02, 1.4D+00, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.637560 6 C s 130 -3.498242 5 C s
315 3.176044 15 H s 286 -2.938769 13 C s
217 -1.847564 9 H s 266 1.801155 12 H s
289 1.742476 13 C pz 305 -1.222502 14 H s
207 -1.025311 8 H s 131 0.859764 5 C px
Vector 56 Occ=0.000000D+00 E= 8.478964D-03
MO Center= 2.6D-01, 1.1D+00, -9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.642216 5 C s 286 -6.431078 13 C s
266 -2.361516 12 H s 305 1.899215 14 H s
315 1.768463 15 H s 256 -1.570422 11 H s
14 -1.484976 1 N s 126 1.365231 5 C s
239 1.096710 10 N py 207 -1.048458 8 H s
Vector 57 Occ=0.000000D+00 E= 1.781111D-02
MO Center= -1.5D+00, 6.8D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.746941 8 H s 159 -2.462036 6 C s
188 -1.666914 7 N s 160 1.571515 6 C px
161 1.427353 6 C py 217 -1.395982 9 H s
256 -1.371609 11 H s 130 1.341814 5 C s
286 1.288763 13 C s 335 -1.119631 16 N s
Vector 58 Occ=0.000000D+00 E= 2.704940D-02
MO Center= 4.3D-01, 7.4D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.933933 6 C s 256 3.590384 11 H s
188 -3.383932 7 N s 217 -3.185609 9 H s
130 -2.898038 5 C s 315 -2.286195 15 H s
286 -2.199894 13 C s 305 2.181907 14 H s
266 -2.131873 12 H s 160 2.053861 6 C px
Vector 59 Occ=0.000000D+00 E= 3.172398D-02
MO Center= -7.4D-01, 1.1D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.189811 13 C s 207 -4.229422 8 H s
160 -3.186093 6 C px 256 -2.974765 11 H s
266 2.616522 12 H s 217 2.423046 9 H s
130 -2.370172 5 C s 288 -2.229763 13 C py
131 2.211022 5 C px 188 -2.025151 7 N s
Vector 60 Occ=0.000000D+00 E= 3.817051D-02
MO Center= 2.9D-01, 1.1D+00, -5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.487942 5 C s 305 -5.334079 14 H s
266 -5.267795 12 H s 159 -4.354173 6 C s
315 4.261062 15 H s 256 3.793951 11 H s
289 3.763063 13 C pz 132 3.052702 5 C py
131 -3.022523 5 C px 237 -2.224654 10 N s
Vector 61 Occ=0.000000D+00 E= 4.050773D-02
MO Center= 9.2D-01, 1.0D+00, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.734341 6 C s 286 -3.382319 13 C s
287 1.974983 13 C px 43 -1.815107 2 N s
217 -1.742886 9 H s 160 1.731185 6 C px
305 1.524519 14 H s 207 1.491062 8 H s
289 -1.357363 13 C pz 266 -1.251862 12 H s
Vector 62 Occ=0.000000D+00 E= 5.552877D-02
MO Center= -4.7D-01, -2.0D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.320768 6 C s 188 -4.118048 7 N s
286 3.276037 13 C s 162 -2.321206 6 C pz
43 -2.077198 2 N s 256 -2.016541 11 H s
160 1.700944 6 C px 130 1.679494 5 C s
14 -1.487633 1 N s 315 -1.474958 15 H s
Vector 63 Occ=0.000000D+00 E= 6.926113D-02
MO Center= -2.0D-01, 6.0D-01, -6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.262088 6 C s 130 4.138345 5 C s
266 -4.030239 12 H s 188 -3.580519 7 N s
162 -2.910368 6 C pz 14 -2.614500 1 N s
133 -2.312548 5 C pz 217 1.933077 9 H s
132 1.817307 5 C py 315 -1.522302 15 H s
Vector 64 Occ=0.000000D+00 E= 7.354749D-02
MO Center= -6.7D-01, 1.4D+00, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.457375 5 C s 237 -5.348074 10 N s
217 -4.001584 9 H s 315 3.901970 15 H s
14 -3.817516 1 N s 286 3.722107 13 C s
289 3.617967 13 C pz 305 -3.269129 14 H s
422 -2.965021 19 O s 159 2.831405 6 C s
Vector 65 Occ=0.000000D+00 E= 8.422741D-02
MO Center= -3.6D-01, 3.8D-01, 3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.200406 5 C s 207 -4.820272 8 H s
237 -4.599938 10 N s 131 -4.069386 5 C px
160 -4.055941 6 C px 188 -3.106200 7 N s
266 -2.702577 12 H s 286 2.501851 13 C s
287 2.492700 13 C px 159 2.402244 6 C s
Vector 66 Occ=0.000000D+00 E= 8.910793D-02
MO Center= -5.3D-01, 5.0D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.966496 5 C s 159 -7.396984 6 C s
286 7.072817 13 C s 315 -5.028563 15 H s
14 -4.629875 1 N s 188 -4.332848 7 N s
43 4.260019 2 N s 237 -3.146241 10 N s
305 3.140959 14 H s 289 -2.870483 13 C pz
Vector 67 Occ=0.000000D+00 E= 9.010576D-02
MO Center= 2.7D-01, 6.9D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.824791 6 C s 286 8.316628 13 C s
130 -7.164174 5 C s 160 6.624611 6 C px
237 -6.350415 10 N s 217 -5.932761 9 H s
188 -4.500702 7 N s 315 -3.955534 15 H s
207 3.855480 8 H s 17 -2.379647 1 N pz
Vector 68 Occ=0.000000D+00 E= 9.629832D-02
MO Center= 3.5D-02, -3.3D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.708146 6 C s 335 7.950245 16 N s
130 -7.170597 5 C s 256 -4.932693 11 H s
131 4.844138 5 C px 207 -4.735635 8 H s
43 4.612498 2 N s 237 -4.037568 10 N s
305 -3.852101 14 H s 132 -3.469488 5 C py
Vector 69 Occ=0.000000D+00 E= 9.916994D-02
MO Center= 4.6D-01, 7.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.275715 6 C s 188 -6.243330 7 N s
266 5.892959 12 H s 288 4.096838 13 C py
305 -4.032546 14 H s 43 -3.953255 2 N s
286 -3.962658 13 C s 237 3.678965 10 N s
133 3.162323 5 C pz 160 3.098922 6 C px
Vector 70 Occ=0.000000D+00 E= 1.024550D-01
MO Center= -3.4D-01, -7.3D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.207282 1 N s 132 5.404414 5 C py
130 5.168359 5 C s 159 -4.613869 6 C s
256 4.314498 11 H s 335 -4.289534 16 N s
72 -3.603580 3 O s 44 -3.562024 2 N px
188 -3.571833 7 N s 45 -3.184736 2 N py
Vector 71 Occ=0.000000D+00 E= 1.055604D-01
MO Center= 4.6D-01, 1.3D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.033997 13 C s 130 -16.661698 5 C s
14 7.913903 1 N s 159 -6.054579 6 C s
288 -4.764973 13 C py 132 -4.604662 5 C py
315 -4.393329 15 H s 239 -3.997148 10 N py
188 -3.944682 7 N s 237 3.481737 10 N s
Vector 72 Occ=0.000000D+00 E= 1.122864D-01
MO Center= -7.3D-01, 1.1D+00, -4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.303823 6 C s 130 -13.085588 5 C s
237 12.608135 10 N s 286 -12.503805 13 C s
43 -7.744940 2 N s 335 -5.383884 16 N s
162 -5.120608 6 C pz 14 4.324993 1 N s
133 -3.988418 5 C pz 16 -3.569758 1 N py
Vector 73 Occ=0.000000D+00 E= 1.141979D-01
MO Center= -1.2D-01, 8.5D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.581308 6 C s 217 -8.641671 9 H s
14 -6.677529 1 N s 43 5.941004 2 N s
162 4.863352 6 C pz 237 4.024307 10 N s
188 3.809746 7 N s 130 3.358006 5 C s
266 -2.842428 12 H s 131 -2.728316 5 C px
Vector 74 Occ=0.000000D+00 E= 1.170819D-01
MO Center= 1.2D+00, 3.7D-01, -3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.909507 5 C s 256 -6.727817 11 H s
286 -6.128006 13 C s 133 4.650773 5 C pz
43 4.261223 2 N s 159 -3.976972 6 C s
337 3.698572 16 N py 131 3.498155 5 C px
393 -3.385685 18 O s 305 3.248351 14 H s
Vector 75 Occ=0.000000D+00 E= 1.213757D-01
MO Center= -1.0D+00, 2.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 6.655874 8 H s 160 5.978087 6 C px
217 -5.513558 9 H s 130 -4.994390 5 C s
188 -4.054116 7 N s 286 -3.820778 13 C s
315 3.073290 15 H s 72 2.036667 3 O s
189 -1.874368 7 N px 16 1.834503 1 N py
Vector 76 Occ=0.000000D+00 E= 1.225843D-01
MO Center= -3.9D-01, -2.6D-02, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.194686 5 C s 286 -7.775019 13 C s
207 5.883429 8 H s 266 -5.809212 12 H s
43 -5.320925 2 N s 160 5.230341 6 C px
289 -4.225629 13 C pz 288 3.891078 13 C py
15 -3.514678 1 N px 237 3.288048 10 N s
Vector 77 Occ=0.000000D+00 E= 1.293563D-01
MO Center= -5.4D-01, -7.3D-02, -9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.912013 6 C s 130 9.739281 5 C s
160 -7.321723 6 C px 237 -6.480040 10 N s
207 -5.768037 8 H s 286 5.572073 13 C s
289 5.488120 13 C pz 335 5.494301 16 N s
266 -4.617330 12 H s 315 4.321730 15 H s
Vector 78 Occ=0.000000D+00 E= 1.317402D-01
MO Center= -1.6D-01, 4.0D-01, -8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.980115 6 C s 130 9.519189 5 C s
188 8.069218 7 N s 315 7.871738 15 H s
266 -7.281162 12 H s 289 7.197848 13 C pz
305 -6.176056 14 H s 43 4.339712 2 N s
133 -4.225909 5 C pz 14 -3.386329 1 N s
Vector 79 Occ=0.000000D+00 E= 1.374076D-01
MO Center= 3.0D-01, -2.1D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.113089 6 C s 256 -6.861460 11 H s
131 5.085287 5 C px 305 4.819128 14 H s
132 -4.680411 5 C py 188 -4.464855 7 N s
337 -3.954146 16 N py 126 3.430165 5 C s
364 -3.378819 17 O s 239 3.261067 10 N py
Vector 80 Occ=0.000000D+00 E= 1.421861D-01
MO Center= 3.2D-01, 1.7D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.775629 13 C s 159 -6.213245 6 C s
188 -5.899295 7 N s 256 -5.174731 11 H s
132 -4.468862 5 C py 335 -4.485842 16 N s
72 -4.274496 3 O s 305 -3.842145 14 H s
289 3.308220 13 C pz 46 3.151247 2 N pz
Vector 81 Occ=0.000000D+00 E= 1.520237D-01
MO Center= -3.4D-01, 3.9D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.670466 7 N s 159 -12.400920 6 C s
14 9.100642 1 N s 422 -7.562798 19 O s
237 -6.454136 10 N s 266 5.297053 12 H s
335 4.862603 16 N s 337 -4.872118 16 N py
256 -4.509847 11 H s 364 -4.343255 17 O s
Vector 82 Occ=0.000000D+00 E= 1.623712D-01
MO Center= -4.6D-02, -5.9D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.472921 2 N s 14 -11.779708 1 N s
159 -6.824829 6 C s 286 6.600611 13 C s
44 6.398179 2 N px 16 5.439199 1 N py
130 -4.986482 5 C s 72 3.624205 3 O s
101 -3.503239 4 O s 217 3.449220 9 H s
Vector 83 Occ=0.000000D+00 E= 1.671998D-01
MO Center= 1.6D-01, -1.9D-01, 7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.601294 2 N s 14 -12.667705 1 N s
130 -11.564668 5 C s 159 7.305076 6 C s
132 -6.824277 5 C py 45 5.944924 2 N py
46 5.947353 2 N pz 393 5.609014 18 O s
337 -5.483077 16 N py 237 5.435911 10 N s
Vector 84 Occ=0.000000D+00 E= 1.696978D-01
MO Center= 1.9D-01, -5.4D-02, 9.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.941155 5 C s 159 -14.281024 6 C s
237 -10.446397 10 N s 335 9.822703 16 N s
72 -6.592663 3 O s 101 6.044448 4 O s
46 5.249181 2 N pz 44 -4.961182 2 N px
337 4.967123 16 N py 188 4.749100 7 N s
Vector 85 Occ=0.000000D+00 E= 1.759629D-01
MO Center= -5.3D-01, 6.1D-01, 2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.154963 5 C s 335 -6.335603 16 N s
43 5.602385 2 N s 188 4.543777 7 N s
286 -3.246469 13 C s 14 -3.059048 1 N s
422 -3.070379 19 O s 238 2.569866 10 N px
239 2.467067 10 N py 189 2.420114 7 N px
Vector 86 Occ=0.000000D+00 E= 1.775825D-01
MO Center= -7.5D-01, -4.5D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.736053 13 C s 188 -9.513023 7 N s
288 -5.885323 13 C py 155 5.833570 6 C s
130 -5.610580 5 C s 422 5.544527 19 O s
159 -5.108647 6 C s 190 4.593144 7 N py
282 3.480618 13 C s 335 -2.360696 16 N s
Vector 87 Occ=0.000000D+00 E= 1.867505D-01
MO Center= 4.8D-02, 3.7D-01, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.910743 10 N s 335 -9.576718 16 N s
286 -8.403991 13 C s 188 8.097166 7 N s
43 6.686321 2 N s 14 -4.859070 1 N s
282 -4.724044 13 C s 130 4.178127 5 C s
161 4.065248 6 C py 288 3.470006 13 C py
Vector 88 Occ=0.000000D+00 E= 1.962927D-01
MO Center= 6.0D-01, 1.5D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.622718 2 N s 14 -8.821485 1 N s
130 8.096600 5 C s 188 7.743310 7 N s
238 6.275762 10 N px 237 -4.763336 10 N s
286 -4.486935 13 C s 126 4.396637 5 C s
217 -3.694882 9 H s 256 3.455952 11 H s
Vector 89 Occ=0.000000D+00 E= 2.022802D-01
MO Center= 8.8D-01, 3.7D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.627836 6 C s 237 -8.946957 10 N s
130 8.790946 5 C s 335 8.071915 16 N s
43 -7.728324 2 N s 188 -6.462493 7 N s
266 -4.089470 12 H s 338 -3.716606 16 N pz
162 -3.576307 6 C pz 126 2.991218 5 C s
Vector 90 Occ=0.000000D+00 E= 2.071035D-01
MO Center= 5.5D-02, 3.3D-01, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 16.947828 13 C s 43 15.092075 2 N s
130 -12.504074 5 C s 159 -8.837956 6 C s
288 -4.925815 13 C py 337 -4.842132 16 N py
15 4.387688 1 N px 16 4.278638 1 N py
160 -4.000783 6 C px 393 3.749828 18 O s
Vector 91 Occ=0.000000D+00 E= 2.091709D-01
MO Center= 4.8D-02, 7.9D-02, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.504237 2 N s 131 5.456014 5 C px
130 -4.491116 5 C s 188 4.407700 7 N s
256 -3.396375 11 H s 266 3.355613 12 H s
337 3.280705 16 N py 289 -3.199098 13 C pz
315 -3.077141 15 H s 287 -2.851358 13 C px
Vector 92 Occ=0.000000D+00 E= 2.208676D-01
MO Center= -2.6D-01, 5.7D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.113011 13 C s 130 -9.235035 5 C s
335 -8.771181 16 N s 14 5.658204 1 N s
337 -5.617522 16 N py 160 5.418000 6 C px
288 -4.938649 13 C py 133 -4.666850 5 C pz
159 4.520843 6 C s 207 4.471401 8 H s
Vector 93 Occ=0.000000D+00 E= 2.228707D-01
MO Center= -5.6D-01, 6.0D-02, -4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.721856 6 C s 335 -7.600093 16 N s
188 -6.594226 7 N s 162 -4.860409 6 C pz
15 -4.485299 1 N px 43 -4.121345 2 N s
130 3.682882 5 C s 44 3.556055 2 N px
237 -3.569978 10 N s 160 3.392672 6 C px
Vector 94 Occ=0.000000D+00 E= 2.311051D-01
MO Center= -3.3D-01, 1.1D-01, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.447629 2 N s 335 8.228246 16 N s
159 -7.319886 6 C s 188 5.858753 7 N s
130 -4.975006 5 C s 237 -4.969193 10 N s
161 4.673525 6 C py 17 4.640260 1 N pz
160 -4.481911 6 C px 191 -4.307212 7 N pz
Vector 95 Occ=0.000000D+00 E= 2.375634D-01
MO Center= 1.9D-01, -8.3D-02, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.652092 6 C s 286 -14.509623 13 C s
160 8.568796 6 C px 130 -5.724145 5 C s
16 -5.570726 1 N py 43 -5.113400 2 N s
289 -4.586745 13 C pz 188 -4.514175 7 N s
132 4.430016 5 C py 131 3.880539 5 C px
Vector 96 Occ=0.000000D+00 E= 2.411251D-01
MO Center= -2.5D-01, 6.6D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.595815 6 C s 130 -14.933694 5 C s
286 -5.645866 13 C s 132 -5.331910 5 C py
43 -4.702794 2 N s 162 -4.459367 6 C pz
189 3.978220 7 N px 237 3.946124 10 N s
287 3.886939 13 C px 190 3.791017 7 N py
Vector 97 Occ=0.000000D+00 E= 2.464059D-01
MO Center= -3.5D-01, -2.0D-01, 4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.346559 5 C s 335 -10.325310 16 N s
14 -9.573747 1 N s 160 5.107892 6 C px
207 4.842112 8 H s 217 -4.804233 9 H s
131 -3.935341 5 C px 132 3.221307 5 C py
126 2.872325 5 C s 188 -2.809365 7 N s
Vector 98 Occ=0.000000D+00 E= 2.522850D-01
MO Center= -1.1D-02, 1.5D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.630564 5 C s 159 -31.465390 6 C s
132 8.271204 5 C py 160 -6.935801 6 C px
188 6.884171 7 N s 15 -6.801950 1 N px
286 -6.048358 13 C s 217 5.760613 9 H s
43 -5.187144 2 N s 266 -4.591727 12 H s
Vector 99 Occ=0.000000D+00 E= 2.570984D-01
MO Center= -2.5D-01, -2.2D-01, 6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.204750 6 C s 335 -10.002321 16 N s
43 -7.442454 2 N s 188 6.084341 7 N s
16 -5.726959 1 N py 190 -5.648595 7 N py
422 -5.436373 19 O s 160 5.361387 6 C px
238 5.243076 10 N px 237 4.167283 10 N s
Vector 100 Occ=0.000000D+00 E= 2.629699D-01
MO Center= 2.3D-01, 9.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 36.939114 13 C s 159 -22.669957 6 C s
335 -13.890585 16 N s 14 12.563214 1 N s
130 -9.689860 5 C s 288 -8.028230 13 C py
160 -5.501018 6 C px 188 -5.492112 7 N s
238 5.013815 10 N px 132 -4.324617 5 C py
Vector 101 Occ=0.000000D+00 E= 2.652048D-01
MO Center= 4.7D-01, -6.7D-02, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.216103 13 C s 130 9.468177 5 C s
337 -5.668140 16 N py 188 5.285984 7 N s
159 -5.173701 6 C s 289 5.103413 13 C pz
14 -4.144116 1 N s 160 -4.157296 6 C px
364 -4.120389 17 O s 256 -3.935016 11 H s
Vector 102 Occ=0.000000D+00 E= 2.698625D-01
MO Center= 5.2D-01, 6.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.000452 13 C s 237 -15.926484 10 N s
335 12.152455 16 N s 14 7.895946 1 N s
43 -6.666239 2 N s 159 -5.785803 6 C s
289 5.646979 13 C pz 16 -4.879315 1 N py
305 -4.519313 14 H s 160 -4.150913 6 C px
Vector 103 Occ=0.000000D+00 E= 2.790089D-01
MO Center= 5.5D-01, 2.5D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.835366 16 N s 289 -5.482063 13 C pz
315 -4.337618 15 H s 238 -4.278432 10 N px
159 -3.732352 6 C s 337 2.962138 16 N py
130 2.938566 5 C s 314 -2.893522 15 H s
161 2.832354 6 C py 239 -2.713456 10 N py
Vector 104 Occ=0.000000D+00 E= 2.816103D-01
MO Center= 4.2D-01, 1.4D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 20.347699 10 N s 130 -16.567658 5 C s
335 -13.890602 16 N s 160 8.860185 6 C px
133 -7.326547 5 C pz 289 6.357314 13 C pz
207 6.281028 8 H s 305 -5.332989 14 H s
336 4.785018 16 N px 315 4.532064 15 H s
Vector 105 Occ=0.000000D+00 E= 2.851499D-01
MO Center= -2.9D-01, 5.0D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 19.828421 13 C s 130 -11.970469 5 C s
191 7.966748 7 N pz 239 -6.489725 10 N py
188 -6.118837 7 N s 422 5.860969 19 O s
315 -5.747390 15 H s 289 -5.585463 13 C pz
159 -5.517493 6 C s 16 -4.514838 1 N py
Vector 106 Occ=0.000000D+00 E= 2.939706D-01
MO Center= -4.6D-01, -8.2D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.118134 2 N s 130 -20.670925 5 C s
14 -12.359097 1 N s 335 11.013964 16 N s
16 8.856561 1 N py 132 -8.332142 5 C py
131 8.214071 5 C px 15 7.893105 1 N px
240 -6.483413 10 N pz 256 -5.970484 11 H s
Vector 107 Occ=0.000000D+00 E= 2.951273D-01
MO Center= -3.0D-01, -2.5D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 20.101214 13 C s 14 -16.709692 1 N s
43 15.403319 2 N s 335 -14.437695 16 N s
237 11.501988 10 N s 130 -11.297376 5 C s
239 -8.426562 10 N py 101 -4.899178 4 O s
160 4.659650 6 C px 288 -4.641442 13 C py
Vector 108 Occ=0.000000D+00 E= 3.007872D-01
MO Center= 3.7D-02, 2.0D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 35.658101 16 N s 237 -30.249820 10 N s
159 -17.699335 6 C s 188 12.931315 7 N s
286 12.154319 13 C s 43 11.086944 2 N s
240 -9.776437 10 N pz 130 -8.023246 5 C s
338 -6.709513 16 N pz 336 -6.434971 16 N px
Vector 109 Occ=0.000000D+00 E= 3.099421D-01
MO Center= 1.6D-01, 1.5D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.443081 2 N s 14 -22.452207 1 N s
188 -16.313876 7 N s 130 11.902972 5 C s
159 11.622001 6 C s 237 -11.444766 10 N s
16 8.918857 1 N py 239 7.492919 10 N py
15 6.280140 1 N px 337 -6.156541 16 N py
Vector 110 Occ=0.000000D+00 E= 3.127217D-01
MO Center= 5.5D-01, 2.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 28.742146 16 N s 43 -21.238589 2 N s
130 -17.835277 5 C s 14 15.215106 1 N s
237 -11.443825 10 N s 159 9.100388 6 C s
240 -8.094289 10 N pz 336 -6.940779 16 N px
46 -5.830091 2 N pz 16 -5.684756 1 N py
Vector 111 Occ=0.000000D+00 E= 3.166836D-01
MO Center= 3.8D-02, -5.7D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.190025 7 N s 256 9.793238 11 H s
131 -9.410588 5 C px 160 -9.078239 6 C px
266 -9.088145 12 H s 15 8.842893 1 N px
159 -8.874789 6 C s 43 8.077295 2 N s
132 7.722239 5 C py 133 -6.607337 5 C pz
Vector 112 Occ=0.000000D+00 E= 3.177915D-01
MO Center= 6.7D-02, 3.6D-02, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.484480 2 N s 14 -8.551369 1 N s
289 6.973971 13 C pz 133 6.218778 5 C pz
72 -5.948713 3 O s 159 -5.898896 6 C s
126 -5.845729 5 C s 16 5.782253 1 N py
266 5.460126 12 H s 46 5.359240 2 N pz
Vector 113 Occ=0.000000D+00 E= 3.237404D-01
MO Center= 2.3D-01, -8.2D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.103580 2 N s 335 17.958559 16 N s
237 -14.137490 10 N s 14 -13.175508 1 N s
286 -8.845986 13 C s 45 6.838586 2 N py
44 6.154868 2 N px 16 5.990296 1 N py
336 -5.999957 16 N px 15 5.440702 1 N px
Vector 114 Occ=0.000000D+00 E= 3.309936D-01
MO Center= 3.4D-01, -3.4D-02, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 16.914551 16 N s 237 -13.055946 10 N s
289 8.573366 13 C pz 240 -8.388112 10 N pz
43 -7.368238 2 N s 315 6.413022 15 H s
131 -5.974803 5 C px 188 5.785493 7 N s
266 -5.591946 12 H s 14 5.515188 1 N s
Vector 115 Occ=0.000000D+00 E= 3.342078D-01
MO Center= 1.9D-01, -3.5D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.697245 16 N s 43 14.653878 2 N s
14 -12.317546 1 N s 159 -9.755694 6 C s
160 -7.989164 6 C px 188 -7.855976 7 N s
237 -7.395576 10 N s 238 -7.137394 10 N px
45 5.765909 2 N py 130 5.392315 5 C s
Vector 116 Occ=0.000000D+00 E= 3.403015D-01
MO Center= 1.2D-01, -2.6D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.575518 1 N s 188 -13.014982 7 N s
43 -11.472177 2 N s 422 11.442217 19 O s
335 11.188167 16 N s 286 -8.756055 13 C s
130 8.549629 5 C s 131 -6.326370 5 C px
237 -6.303838 10 N s 191 5.964767 7 N pz
Vector 117 Occ=0.000000D+00 E= 3.436239D-01
MO Center= -1.8D-01, -1.6D-01, 4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.269129 7 N s 159 -7.916585 6 C s
335 -7.240952 16 N s 338 6.812881 16 N pz
238 5.185152 10 N px 286 -4.264368 13 C s
155 -4.053570 6 C s 132 3.890533 5 C py
46 -3.848734 2 N pz 190 -3.727866 7 N py
Vector 118 Occ=0.000000D+00 E= 3.477493D-01
MO Center= -2.5D-01, -2.7D-02, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.598462 6 C s 43 15.442374 2 N s
188 -12.359197 7 N s 14 -11.864901 1 N s
16 9.215356 1 N py 337 6.468216 16 N py
237 -5.963073 10 N s 286 5.720272 13 C s
101 -4.916590 4 O s 239 -4.689976 10 N py
Vector 119 Occ=0.000000D+00 E= 3.528357D-01
MO Center= -4.0D-01, -7.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.841298 2 N s 159 -15.050756 6 C s
16 8.081762 1 N py 101 -7.241453 4 O s
337 6.526625 16 N py 393 -6.172199 18 O s
17 5.678591 1 N pz 162 5.338990 6 C pz
188 4.848528 7 N s 130 -4.047648 5 C s
Vector 120 Occ=0.000000D+00 E= 3.603581D-01
MO Center= -6.3D-01, -2.3D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.821901 6 C s 188 -22.814480 7 N s
130 -19.082259 5 C s 43 -15.788342 2 N s
237 13.564816 10 N s 286 9.097232 13 C s
289 -8.562119 13 C pz 72 8.121407 3 O s
126 -8.115062 5 C s 335 -7.859381 16 N s
Vector 121 Occ=0.000000D+00 E= 3.645035D-01
MO Center= 5.1D-01, -3.4D-02, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.742460 5 C s 159 -11.756966 6 C s
237 -7.563328 10 N s 43 -7.152663 2 N s
155 -6.393119 6 C s 133 6.253249 5 C pz
335 -6.019885 16 N s 364 5.483552 17 O s
160 -5.167814 6 C px 217 5.015573 9 H s
Vector 122 Occ=0.000000D+00 E= 3.732595D-01
MO Center= 8.3D-01, 1.3D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 26.756557 10 N s 335 -21.573527 16 N s
130 12.563465 5 C s 338 11.122249 16 N pz
188 -10.797388 7 N s 336 8.509857 16 N px
240 7.388370 10 N pz 43 -6.916435 2 N s
238 6.859207 10 N px 393 -6.152265 18 O s
Vector 123 Occ=0.000000D+00 E= 3.789117D-01
MO Center= 6.1D-02, 4.5D-01, 9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.955638 7 N s 14 -21.048246 1 N s
237 14.589744 10 N s 43 13.907153 2 N s
422 -13.232516 19 O s 335 -12.107165 16 N s
282 -10.537057 13 C s 191 -8.344710 7 N pz
190 -7.622729 7 N py 336 6.754030 16 N px
Vector 124 Occ=0.000000D+00 E= 3.919306D-01
MO Center= 6.7D-02, -6.8D-01, 5.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.522607 1 N s 43 -28.753106 2 N s
130 -17.814604 5 C s 286 16.057845 13 C s
16 -11.944882 1 N py 364 -11.170052 17 O s
45 -10.609793 2 N py 335 9.509042 16 N s
237 9.118164 10 N s 188 -8.203880 7 N s
Vector 125 Occ=0.000000D+00 E= 4.016318D-01
MO Center= 1.9D-02, -7.1D-01, -4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.177224 2 N s 101 -14.313808 4 O s
237 13.662579 10 N s 130 -10.813404 5 C s
14 -8.035080 1 N s 44 8.047039 2 N px
46 -7.203670 2 N pz 286 7.088008 13 C s
335 -6.973454 16 N s 337 -6.795135 16 N py
Vector 126 Occ=0.000000D+00 E= 4.088490D-01
MO Center= -8.5D-02, -3.1D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.819826 6 C s 286 -15.750786 13 C s
43 -13.863861 2 N s 188 -11.863006 7 N s
130 8.744250 5 C s 155 8.601227 6 C s
422 8.432979 19 O s 72 6.727077 3 O s
16 -6.285799 1 N py 335 -5.888582 16 N s
Vector 127 Occ=0.000000D+00 E= 4.233356D-01
MO Center= 4.8D-02, -5.3D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.127422 2 N s 14 -32.933477 1 N s
15 16.862156 1 N px 130 -13.743114 5 C s
16 13.345201 1 N py 45 12.842916 2 N py
286 9.952776 13 C s 237 -9.525413 10 N s
238 6.971037 10 N px 17 5.823962 1 N pz
Vector 128 Occ=0.000000D+00 E= 4.239551D-01
MO Center= -1.6D-01, 1.8D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 33.652098 16 N s 237 -28.793445 10 N s
422 -14.243187 19 O s 159 13.562409 6 C s
286 -12.193124 13 C s 336 -9.809939 16 N px
130 9.284776 5 C s 14 9.191384 1 N s
188 7.996886 7 N s 393 -7.229537 18 O s
Vector 129 Occ=0.000000D+00 E= 4.344215D-01
MO Center= -3.5D-01, 2.0D-01, -2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.830070 7 N s 335 -24.483515 16 N s
422 -23.463921 19 O s 14 13.278701 1 N s
364 12.476163 17 O s 238 9.504496 10 N px
190 -8.589610 7 N py 191 -7.775347 7 N pz
337 7.701612 16 N py 43 -7.512775 2 N s
Vector 130 Occ=0.000000D+00 E= 4.543740D-01
MO Center= 4.2D-02, 8.5D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.674976 7 N s 422 -10.598095 19 O s
393 10.068473 18 O s 335 -8.891859 16 N s
282 -7.605956 13 C s 286 -6.331713 13 C s
43 -5.891796 2 N s 337 -5.918618 16 N py
159 5.819762 6 C s 184 5.650191 7 N s
Vector 131 Occ=0.000000D+00 E= 4.697077D-01
MO Center= -8.4D-01, -1.1D+00, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.822971 3 O s 101 -17.645243 4 O s
188 -14.159647 7 N s 46 -12.373178 2 N pz
44 12.161322 2 N px 422 11.046664 19 O s
130 7.931667 5 C s 237 -7.200261 10 N s
126 7.071953 5 C s 393 -6.870245 18 O s
Vector 132 Occ=0.000000D+00 E= 4.741924D-01
MO Center= 1.2D+00, 3.2D-03, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 -18.868601 18 O s 364 18.766543 17 O s
337 17.234992 16 N py 130 10.160866 5 C s
101 9.933353 4 O s 286 -9.926663 13 C s
72 -8.588887 3 O s 188 -7.368948 7 N s
422 6.882476 19 O s 44 -4.961444 2 N px
Vector 133 Occ=0.000000D+00 E= 4.942158D-01
MO Center= -1.8D-01, 5.1D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.756526 16 N s 286 -11.254528 13 C s
422 7.531496 19 O s 43 7.129538 2 N s
237 -6.922448 10 N s 282 -5.639613 13 C s
155 -5.044395 6 C s 240 -4.820144 10 N pz
101 -4.742759 4 O s 233 4.648344 10 N s
Vector 134 Occ=0.000000D+00 E= 5.077999D-01
MO Center= 8.1D-02, 6.7D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.569610 13 C s 159 -21.845944 6 C s
237 -15.239298 10 N s 282 13.314207 13 C s
130 9.874046 5 C s 364 -6.829007 17 O s
160 -6.606339 6 C px 337 -6.376305 16 N py
72 -6.037548 3 O s 238 5.499629 10 N px
center of mass
--------------
x = 0.03834408 y = -0.05844086 z = 0.01847575
moments of inertia (a.u.)
------------------
1919.465069177894 -628.605470009358 -436.159620942611
-628.605470009358 2319.886400783911 -155.829980050431
-436.159620942611 -155.829980050431 3374.896522645141
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.610298 -0.844092 -0.844092 1.077886
1 0 1 0 1.685940 1.052151 1.052151 -0.418362
1 0 0 1 -0.444581 -0.294792 -0.294792 0.145002
2 2 0 0 -62.082135 -515.369057 -515.369057 968.655979
2 1 1 0 -8.008776 -157.195469 -157.195469 306.382162
2 1 0 1 -4.095254 -109.686314 -109.686314 215.277373
2 0 2 0 -60.456492 -417.763641 -417.763641 775.070789
2 0 1 1 -3.561637 -39.430750 -39.430750 75.299863
2 0 0 2 -55.962995 -146.013118 -146.013118 236.063242
Line search:
step= 1.00 grad=-3.6D-05 hess= 5.8D-06 energy= -768.367629 mode=downhill
new step= 3.13 predicted energy= -768.367655
--------
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 N 7.0000 -0.49360689 -0.83902680 0.18989522
2 N 7.0000 -1.30272877 -1.88906421 -0.21393484
3 O 8.0000 -2.35465427 -2.06029383 0.38614227
4 O 8.0000 -0.85809625 -2.58850886 -1.11629313
5 C 6.0000 0.61070757 -0.52219276 -0.74152078
6 C 6.0000 -1.14734085 0.31943000 0.82734218
7 N 7.0000 -1.09861060 1.50147594 -0.01423248
8 H 1.0000 -2.17030932 0.04301742 1.04971725
9 H 1.0000 -0.63106752 0.56034136 1.75635841
10 N 7.0000 1.19945089 0.73572147 -0.33496953
11 H 1.0000 1.35395848 -1.30661726 -0.71526507
12 H 1.0000 0.22677688 -0.39868074 -1.75278897
13 C 6.0000 0.28354418 1.89160162 -0.30337722
14 H 1.0000 0.64164734 2.57426661 0.45915315
15 H 1.0000 0.28585250 2.38802694 -1.26877088
16 N 7.0000 2.18226681 0.67377366 0.67819349
17 O 8.0000 2.66655764 -0.41950509 0.91541572
18 O 8.0000 2.50516094 1.73636400 1.19003582
19 O 8.0000 -1.74870823 1.16737467 -1.25940467
20 H 1.0000 -2.52806771 1.73370805 -1.26704616
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 920.5877890477
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.4167930352 -0.5844864098 0.0337393048
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 20096.9
Time prior to 1st pass: 20096.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3674265405 -1.69D+03 1.52D-04 1.28D-03 20289.6
d= 0,ls=0.0,diis 2 -768.3676473511 -2.21D-04 2.96D-05 3.79D-05 20482.3
d= 0,ls=0.0,diis 3 -768.3676417772 5.57D-06 1.74D-05 1.14D-04 20674.9
d= 0,ls=0.0,diis 4 -768.3676522672 -1.05D-05 6.56D-06 3.95D-06 20867.6
d= 0,ls=0.0,diis 5 -768.3676525725 -3.05D-07 2.45D-06 8.60D-07 21060.3
Total DFT energy = -768.367652572516
One electron energy = -2877.250713851697
Coulomb energy = 1284.618355725714
Exchange-Corr. energy = -96.323083494233
Nuclear repulsion energy = 920.587789047700
Numeric. integr. density = 100.000004236208
Total iterative time = 963.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028184D+01
MO Center= -1.1D+00, 3.2D-01, 8.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565315 6 C s 147 0.452758 6 C s
Vector 14 Occ=2.000000D+00 E=-1.278155D+00
MO Center= 2.3D+00, 6.5D-01, 8.0D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404319 16 N s 356 0.254418 17 O s
385 0.250468 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265659D+00
MO Center= -1.4D+00, -2.0D+00, -2.6D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407199 2 N s 64 0.248321 3 O s
93 0.249050 4 O s
Vector 16 Occ=2.000000D+00 E=-1.121108D+00
MO Center= -1.4D+00, 1.2D+00, -7.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422689 19 O s 180 0.287325 7 N s
418 0.283273 19 O s
Vector 17 Occ=2.000000D+00 E=-1.098248D+00
MO Center= 2.4D+00, 6.8D-01, 8.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353944 18 O s 356 0.348368 17 O s
389 -0.252253 18 O s 360 0.249606 17 O s
329 -0.215004 16 N py 325 -0.152373 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083917D+00
MO Center= -1.5D+00, -2.1D+00, -2.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.355517 3 O s 93 -0.345274 4 O s
68 0.255938 3 O s 97 -0.250067 4 O s
36 -0.151756 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035828D+00
MO Center= 2.3D-01, 2.0D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.309728 10 N s 6 0.240835 1 N s
414 -0.188090 19 O s 122 0.162904 5 C s
233 0.154008 10 N s
Vector 20 Occ=2.000000D+00 E=-9.809548D-01
MO Center= 4.4D-02, -3.1D-01, 3.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.351028 1 N s 229 -0.292289 10 N s
Vector 21 Occ=2.000000D+00 E=-9.099228D-01
MO Center= -8.0D-01, 1.0D+00, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335670 7 N s 414 -0.258512 19 O s
418 -0.198124 19 O s 151 0.172251 6 C s
278 0.165086 13 C s 184 0.158753 7 N s
Vector 22 Occ=2.000000D+00 E=-7.914721D-01
MO Center= 7.3D-01, -4.1D-02, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.328667 5 C s 327 -0.193739 16 N s
Vector 23 Occ=2.000000D+00 E=-7.862812D-01
MO Center= -3.6D-01, 4.5D-01, 4.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.308442 13 C s 151 -0.272436 6 C s
35 0.155791 2 N s
Vector 24 Occ=2.000000D+00 E=-7.150181D-01
MO Center= -1.8D-01, 5.2D-01, -6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261095 7 N s 151 -0.186552 6 C s
278 -0.174248 13 C s
Vector 25 Occ=2.000000D+00 E=-6.614127D-01
MO Center= 1.3D-02, -4.7D-02, 2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206279 2 N s 229 0.187337 10 N s
6 -0.181236 1 N s 327 -0.171897 16 N s
64 -0.154533 3 O s
Vector 26 Occ=2.000000D+00 E=-6.162818D-01
MO Center= -2.8D-01, 6.0D-01, -8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.164806 5 C s
Vector 27 Occ=2.000000D+00 E=-6.039872D-01
MO Center= 1.1D+00, 2.8D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.173392 16 N s 360 -0.172558 17 O s
389 -0.171641 18 O s 385 -0.170475 18 O s
328 0.163776 16 N px 356 -0.159118 17 O s
237 0.154449 10 N s
Vector 28 Occ=2.000000D+00 E=-6.012232D-01
MO Center= 6.2D-01, -1.3D-01, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.171598 16 N pz 360 -0.170231 17 O s
97 -0.168556 4 O s 35 0.166573 2 N s
389 -0.166907 18 O s 356 -0.158832 17 O s
93 -0.154404 4 O s
Vector 29 Occ=2.000000D+00 E=-5.847724D-01
MO Center= -9.2D-02, -6.0D-02, 5.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.134945 1 N pz 231 -0.123161 10 N py
Vector 30 Occ=2.000000D+00 E=-5.789350D-01
MO Center= -3.7D-01, -1.2D+00, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.169535 4 O s 38 0.164063 2 N pz
93 0.161848 4 O s 36 0.157700 2 N px
68 0.155144 3 O s
Vector 31 Occ=2.000000D+00 E=-5.690288D-01
MO Center= 5.4D-01, -1.3D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.159059 16 N px
Vector 32 Occ=2.000000D+00 E=-5.571691D-01
MO Center= -5.9D-02, 2.4D-01, -8.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.134669 2 N py 237 0.134488 10 N s
415 -0.130190 19 O px
Vector 33 Occ=2.000000D+00 E=-5.420970D-01
MO Center= 4.2D-01, -4.4D-01, 2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.182375 17 O s 329 0.174244 16 N py
97 0.168076 4 O s 389 -0.167692 18 O s
Vector 34 Occ=2.000000D+00 E=-5.277606D-01
MO Center= -4.3D-01, -6.3D-01, 6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.179038 3 O s 38 0.164342 2 N pz
97 0.160690 4 O s 65 0.158922 3 O px
Vector 35 Occ=2.000000D+00 E=-5.100760D-01
MO Center= -8.2D-01, 7.9D-01, -5.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181233 19 O s 414 0.156207 19 O s
181 0.151089 7 N px
Vector 36 Occ=2.000000D+00 E=-4.864292D-01
MO Center= -5.4D-01, -1.5D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.174901 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.745697D-01
MO Center= -7.4D-02, 5.5D-01, -6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.170147 19 O py 123 0.159721 5 C px
418 0.150078 19 O s
Vector 38 Occ=2.000000D+00 E=-4.617612D-01
MO Center= -1.0D-01, 1.3D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.206248 13 C pz 313 -0.178010 15 H s
285 0.156722 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.551665D-01
MO Center= 2.4D-01, 1.6D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.167034 5 C py 254 -0.158430 11 H s
Vector 40 Occ=2.000000D+00 E=-4.440917D-01
MO Center= -8.0D-01, 5.5D-01, 3.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.215359 6 C px 205 -0.186019 8 H s
156 0.169802 6 C px 148 0.154378 6 C px
Vector 41 Occ=2.000000D+00 E=-3.762307D-01
MO Center= 5.3D-01, 1.4D-01, 9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.173417 17 O pz 229 0.170718 10 N s
363 0.153001 17 O pz 230 0.150084 10 N px
Vector 42 Occ=2.000000D+00 E=-3.586010D-01
MO Center= 8.6D-01, -3.2D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.223721 10 N s 14 -0.172574 1 N s
386 0.166000 18 O px 357 0.158442 17 O px
390 0.151050 18 O px
Vector 43 Occ=2.000000D+00 E=-3.533512D-01
MO Center= -1.2D+00, 1.1D+00, -8.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.271707 19 O py 420 0.261023 19 O py
415 0.206543 19 O px 419 0.193159 19 O px
412 0.188482 19 O py 417 -0.185100 19 O pz
421 -0.177850 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.477756D-01
MO Center= 2.2D+00, 6.1D-01, 9.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 0.244122 18 O pz 359 -0.225668 17 O pz
392 0.220887 18 O pz 43 -0.214527 2 N s
363 -0.202772 17 O pz 357 0.200047 17 O px
237 0.187402 10 N s 361 0.182071 17 O px
286 0.171853 13 C s 386 -0.172041 18 O px
Vector 45 Occ=2.000000D+00 E=-3.343835D-01
MO Center= -1.2D+00, -1.9D+00, -2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200475 4 O pz 66 0.198157 3 O py
67 -0.186442 3 O pz 70 0.180527 3 O py
100 0.179520 4 O pz 94 0.176426 4 O px
159 0.167003 6 C s 335 0.167202 16 N s
71 -0.165952 3 O pz 98 0.159391 4 O px
Vector 46 Occ=2.000000D+00 E=-3.323530D-01
MO Center= -2.0D-01, -5.5D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.183521 18 O px 95 0.177170 4 O py
390 -0.176156 18 O px 99 0.153533 4 O py
126 0.151384 5 C s
Vector 47 Occ=2.000000D+00 E=-3.236993D-01
MO Center= 1.5D+00, 2.3D-01, 6.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.182402 17 O px 357 0.179875 17 O px
359 0.178167 17 O pz 363 0.172380 17 O pz
387 0.169133 18 O py 358 0.159610 17 O py
237 0.158427 10 N s
Vector 48 Occ=2.000000D+00 E=-3.178693D-01
MO Center= -8.4D-01, -1.5D+00, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.239253 4 O px 66 0.229182 3 O py
70 0.220108 3 O py 98 -0.215092 4 O px
237 0.175300 10 N s 90 -0.167054 4 O px
62 0.157789 3 O py
Vector 49 Occ=2.000000D+00 E=-3.078756D-01
MO Center= -4.2D-01, -7.3D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218023 1 N pz 13 0.182390 1 N pz
67 -0.174213 3 O pz 335 0.161517 16 N s
71 -0.156858 3 O pz 236 0.153609 10 N pz
Vector 50 Occ=2.000000D+00 E=-2.876674D-01
MO Center= -6.7D-01, 6.8D-01, -5.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.246113 7 N py 182 0.237943 7 N py
185 -0.168801 7 N px 178 0.162729 7 N py
Vector 51 Occ=0.000000D+00 E=-8.784502D-02
MO Center= 2.2D+00, 6.6D-01, 7.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.478357 6 C s 334 0.326058 16 N pz
332 -0.300968 16 N px 330 0.278197 16 N pz
286 -0.256399 13 C s 328 -0.253462 16 N px
363 -0.203245 17 O pz 217 -0.197079 9 H s
390 0.192702 18 O px 392 -0.193131 18 O pz
Vector 52 Occ=0.000000D+00 E=-7.353884D-02
MO Center= -1.3D+00, -1.9D+00, -2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.550907 5 C s 159 -0.515094 6 C s
43 0.447224 2 N s 237 -0.315440 10 N s
42 -0.297621 2 N pz 286 0.262872 13 C s
16 0.258890 1 N py 38 -0.257443 2 N pz
41 0.248688 2 N py 40 -0.223199 2 N px
Vector 53 Occ=0.000000D+00 E=-3.076782D-02
MO Center= -2.1D+00, 1.9D+00, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.960386 13 C s 159 2.335216 6 C s
441 -0.897723 20 H s 43 -0.836838 2 N s
207 -0.705665 8 H s 315 -0.705803 15 H s
335 -0.648916 16 N s 188 -0.581081 7 N s
305 -0.554484 14 H s 282 0.503366 13 C s
Vector 54 Occ=0.000000D+00 E=-4.580632D-03
MO Center= -1.7D-01, 1.5D+00, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.352991 13 C s 217 -1.866533 9 H s
305 -1.309844 14 H s 130 1.211429 5 C s
256 -1.167618 11 H s 237 -1.119264 10 N s
159 1.077411 6 C s 315 -1.007033 15 H s
441 0.957981 20 H s 14 -0.843417 1 N s
Vector 55 Occ=0.000000D+00 E=-1.364081D-03
MO Center= 7.7D-02, 1.5D+00, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.549682 6 C s 130 -3.566612 5 C s
315 3.218116 15 H s 286 -3.029631 13 C s
266 1.815526 12 H s 217 -1.764149 9 H s
289 1.742430 13 C pz 305 -1.169134 14 H s
207 -1.039859 8 H s 131 0.867926 5 C px
Vector 56 Occ=0.000000D+00 E= 8.488956D-03
MO Center= 2.6D-01, 1.0D+00, -9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.709098 5 C s 286 -6.384316 13 C s
266 -2.370190 12 H s 305 1.853214 14 H s
315 1.786031 15 H s 256 -1.576984 11 H s
14 -1.501606 1 N s 126 1.379502 5 C s
239 1.102467 10 N py 207 -1.040032 8 H s
Vector 57 Occ=0.000000D+00 E= 1.778700D-02
MO Center= -1.6D+00, 7.0D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.783418 8 H s 159 -2.386414 6 C s
188 -1.661689 7 N s 160 1.603936 6 C px
161 1.435507 6 C py 217 -1.423743 9 H s
130 1.284782 5 C s 256 -1.285178 11 H s
286 1.197636 13 C s 335 -1.116505 16 N s
Vector 58 Occ=0.000000D+00 E= 2.706992D-02
MO Center= 4.3D-01, 5.9D-02, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.988577 6 C s 256 3.598866 11 H s
188 -3.363178 7 N s 217 -3.167281 9 H s
130 -2.901463 5 C s 315 -2.250905 15 H s
266 -2.166732 12 H s 286 -2.142676 13 C s
305 2.142974 14 H s 160 2.017966 6 C px
Vector 59 Occ=0.000000D+00 E= 3.169896D-02
MO Center= -6.9D-01, 9.0D-02, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.204312 13 C s 207 -4.137339 8 H s
160 -3.130692 6 C px 256 -3.075586 11 H s
266 2.689378 12 H s 217 2.385981 9 H s
130 -2.369986 5 C s 131 2.258644 5 C px
288 -2.252932 13 C py 188 -2.012481 7 N s
Vector 60 Occ=0.000000D+00 E= 3.810933D-02
MO Center= 2.8D-01, 1.1D+00, -6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.467920 5 C s 266 -5.249889 12 H s
305 -5.264618 14 H s 315 4.212039 15 H s
159 -4.169878 6 C s 289 3.704971 13 C pz
256 3.646687 11 H s 132 3.035717 5 C py
131 -2.913148 5 C px 237 -2.249050 10 N s
Vector 61 Occ=0.000000D+00 E= 4.056636D-02
MO Center= 9.1D-01, 1.1D+00, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.940955 6 C s 286 -3.580795 13 C s
287 1.963283 13 C px 160 1.881058 6 C px
217 -1.853544 9 H s 305 1.850505 14 H s
43 -1.764424 2 N s 207 1.661135 8 H s
289 -1.571560 13 C pz 240 1.186925 10 N pz
Vector 62 Occ=0.000000D+00 E= 5.533294D-02
MO Center= -4.8D-01, -1.9D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.363632 6 C s 188 -4.070887 7 N s
286 3.279216 13 C s 162 -2.324287 6 C pz
43 -2.051103 2 N s 256 -2.053505 11 H s
160 1.734832 6 C px 130 1.602941 5 C s
14 -1.547879 1 N s 315 -1.442109 15 H s
Vector 63 Occ=0.000000D+00 E= 6.908731D-02
MO Center= -1.7D-01, 5.9D-01, -6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.296934 6 C s 266 -4.106353 12 H s
130 4.022885 5 C s 188 -3.580050 7 N s
162 -2.931685 6 C pz 14 -2.543897 1 N s
133 -2.368148 5 C pz 217 1.978222 9 H s
132 1.861320 5 C py 315 -1.553796 15 H s
Vector 64 Occ=0.000000D+00 E= 7.328588D-02
MO Center= -7.1D-01, 1.5D+00, -2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.334100 5 C s 237 -5.301704 10 N s
217 -3.904284 9 H s 286 3.876968 13 C s
14 -3.823672 1 N s 315 3.797310 15 H s
289 3.556515 13 C pz 305 -3.297325 14 H s
422 -2.963471 19 O s 159 2.865353 6 C s
Vector 65 Occ=0.000000D+00 E= 8.423810D-02
MO Center= -3.7D-01, 3.8D-01, 2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.151509 5 C s 207 -4.879964 8 H s
237 -4.558970 10 N s 160 -4.117982 6 C px
131 -4.037732 5 C px 188 -3.009715 7 N s
266 -2.594053 12 H s 287 2.491134 13 C px
286 2.417641 13 C s 159 2.373828 6 C s
Vector 66 Occ=0.000000D+00 E= 8.925936D-02
MO Center= -5.0D-01, 4.2D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.174729 5 C s 159 -10.071806 6 C s
286 5.091236 13 C s 43 4.585907 2 N s
315 -4.105125 15 H s 14 -4.039701 1 N s
160 -3.767888 6 C px 188 -3.368197 7 N s
207 -2.996165 8 H s 133 2.951430 5 C pz
Vector 67 Occ=0.000000D+00 E= 9.016080D-02
MO Center= 2.3D-01, 7.6D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.880681 6 C s 286 9.421425 13 C s
237 -6.821146 10 N s 160 5.941999 6 C px
217 -5.800544 9 H s 188 -5.200355 7 N s
315 -4.893963 15 H s 130 -3.921090 5 C s
207 3.329607 8 H s 14 -2.853842 1 N s
Vector 68 Occ=0.000000D+00 E= 9.618225D-02
MO Center= 8.1D-02, -4.0D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.645978 6 C s 335 7.748362 16 N s
130 -7.523090 5 C s 131 4.827763 5 C px
256 -4.811874 11 H s 43 4.782439 2 N s
207 -4.692585 8 H s 237 -4.142907 10 N s
305 -3.678191 14 H s 132 -3.538501 5 C py
Vector 69 Occ=0.000000D+00 E= 9.911681D-02
MO Center= 4.4D-01, 7.4D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.938032 6 C s 188 -6.181468 7 N s
266 6.009863 12 H s 288 4.178402 13 C py
305 -4.180911 14 H s 286 -4.127965 13 C s
43 -3.632775 2 N s 237 3.439667 10 N s
133 3.150091 5 C pz 160 3.083092 6 C px
Vector 70 Occ=0.000000D+00 E= 1.024125D-01
MO Center= -3.3D-01, -7.2D-01, -9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.271657 1 N s 132 5.324951 5 C py
130 4.872420 5 C s 159 -4.454609 6 C s
335 -4.309466 16 N s 256 4.268318 11 H s
188 -3.741274 7 N s 44 -3.524710 2 N px
72 -3.532596 3 O s 45 -3.220713 2 N py
Vector 71 Occ=0.000000D+00 E= 1.055795D-01
MO Center= 4.6D-01, 1.3D+00, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 25.836913 13 C s 130 -16.752658 5 C s
14 7.874838 1 N s 159 -5.752293 6 C s
288 -4.653081 13 C py 132 -4.621336 5 C py
315 -4.514587 15 H s 188 -4.095159 7 N s
239 -4.026884 10 N py 237 3.551893 10 N s
Vector 72 Occ=0.000000D+00 E= 1.120704D-01
MO Center= -7.5D-01, 1.2D+00, -4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.798652 6 C s 130 -12.609873 5 C s
237 12.500642 10 N s 286 -12.504291 13 C s
43 -7.719576 2 N s 335 -5.270439 16 N s
162 -5.108363 6 C pz 14 4.403083 1 N s
133 -3.928975 5 C pz 16 -3.573918 1 N py
Vector 73 Occ=0.000000D+00 E= 1.142129D-01
MO Center= -1.3D-01, 8.4D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.557770 6 C s 217 -8.574365 9 H s
14 -6.625192 1 N s 43 5.936787 2 N s
162 4.826132 6 C pz 237 4.120364 10 N s
188 3.780561 7 N s 130 3.003815 5 C s
266 -3.013500 12 H s 131 -2.778269 5 C px
Vector 74 Occ=0.000000D+00 E= 1.173595D-01
MO Center= 1.2D+00, 3.6D-01, -2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.203019 5 C s 256 -6.688768 11 H s
286 -6.260625 13 C s 133 4.574983 5 C pz
43 4.353425 2 N s 159 -4.168926 6 C s
337 3.749996 16 N py 393 -3.447893 18 O s
131 3.355592 5 C px 14 -3.222087 1 N s
Vector 75 Occ=0.000000D+00 E= 1.213798D-01
MO Center= -1.0D+00, 2.1D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 6.784892 8 H s 160 6.131599 6 C px
217 -5.498162 9 H s 130 -4.808796 5 C s
188 -4.220689 7 N s 286 -3.972295 13 C s
315 2.886446 15 H s 72 2.157756 3 O s
133 -1.933078 5 C pz 189 -1.915969 7 N px
Vector 76 Occ=0.000000D+00 E= 1.225762D-01
MO Center= -3.2D-01, -4.2D-03, -9.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.532626 5 C s 286 -7.367629 13 C s
266 -5.853270 12 H s 207 5.487733 8 H s
43 -5.303257 2 N s 160 4.837037 6 C px
289 -4.150479 13 C pz 288 4.020325 13 C py
15 -3.492875 1 N px 101 -3.235221 4 O s
Vector 77 Occ=0.000000D+00 E= 1.292734D-01
MO Center= -5.9D-01, -8.5D-02, -3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.029136 6 C s 130 9.532721 5 C s
160 -7.527141 6 C px 237 -6.754085 10 N s
207 -5.985699 8 H s 286 5.836210 13 C s
335 5.586935 16 N s 289 5.415784 13 C pz
266 -4.323673 12 H s 315 4.098908 15 H s
Vector 78 Occ=0.000000D+00 E= 1.315472D-01
MO Center= -1.5D-01, 4.2D-01, -8.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.467838 6 C s 130 -9.513580 5 C s
188 -7.940624 7 N s 315 -7.923330 15 H s
266 7.365109 12 H s 289 -7.275278 13 C pz
305 6.196477 14 H s 43 -4.435439 2 N s
133 4.253715 5 C pz 131 3.431717 5 C px
Vector 79 Occ=0.000000D+00 E= 1.374703D-01
MO Center= 3.0D-01, -2.0D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -6.868115 11 H s 159 6.722314 6 C s
131 5.027739 5 C px 305 4.767563 14 H s
132 -4.703547 5 C py 188 -4.536533 7 N s
337 -4.005693 16 N py 126 3.460515 5 C s
364 -3.424801 17 O s 239 3.220710 10 N py
Vector 80 Occ=0.000000D+00 E= 1.420627D-01
MO Center= 3.4D-01, 1.7D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.094986 13 C s 159 -6.974835 6 C s
256 -5.334588 11 H s 188 -5.225371 7 N s
132 -4.553038 5 C py 335 -4.237925 16 N s
72 -4.212027 3 O s 305 -3.951204 14 H s
289 3.473938 13 C pz 266 3.157246 12 H s
Vector 81 Occ=0.000000D+00 E= 1.519606D-01
MO Center= -3.6D-01, 3.9D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.915031 7 N s 159 -12.074503 6 C s
14 9.215721 1 N s 422 -7.578980 19 O s
237 -6.508529 10 N s 266 5.227384 12 H s
335 5.115072 16 N s 337 -4.775923 16 N py
256 -4.316557 11 H s 364 -4.267537 17 O s
Vector 82 Occ=0.000000D+00 E= 1.622820D-01
MO Center= -2.9D-02, -5.3D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.600604 2 N s 14 -11.658568 1 N s
159 -7.227367 6 C s 286 6.817341 13 C s
44 6.357997 2 N px 16 5.583697 1 N py
130 -4.991394 5 C s 72 3.551675 3 O s
101 -3.485623 4 O s 217 3.414172 9 H s
Vector 83 Occ=0.000000D+00 E= 1.671835D-01
MO Center= 1.1D-01, -2.4D-01, 5.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.440486 2 N s 14 -12.496167 1 N s
130 -10.841244 5 C s 132 -6.784802 5 C py
159 6.762969 6 C s 46 6.110621 2 N pz
45 6.010890 2 N py 393 5.371754 18 O s
337 -5.249344 16 N py 364 -5.094337 17 O s
Vector 84 Occ=0.000000D+00 E= 1.692872D-01
MO Center= 2.2D-01, -6.4D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.762750 5 C s 159 -14.523062 6 C s
237 -10.476901 10 N s 335 10.040339 16 N s
72 -6.548798 3 O s 101 6.072312 4 O s
44 -5.168622 2 N px 337 5.137812 16 N py
46 5.015962 2 N pz 393 -4.517041 18 O s
Vector 85 Occ=0.000000D+00 E= 1.759162D-01
MO Center= -5.6D-01, 6.1D-01, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.812125 5 C s 335 -5.829475 16 N s
43 5.589203 2 N s 188 4.888998 7 N s
286 -3.603144 13 C s 422 -3.257031 19 O s
14 -2.994002 1 N s 238 2.552511 10 N px
239 2.509903 10 N py 16 2.447285 1 N py
Vector 86 Occ=0.000000D+00 E= 1.775707D-01
MO Center= -7.3D-01, -3.2D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 12.072064 13 C s 188 -9.482486 7 N s
288 -6.050537 13 C py 130 -5.835053 5 C s
155 5.820956 6 C s 422 5.555066 19 O s
159 -5.133680 6 C s 190 4.563740 7 N py
282 3.405630 13 C s 335 -2.756046 16 N s
Vector 87 Occ=0.000000D+00 E= 1.867413D-01
MO Center= 7.8D-02, 3.8D-01, 4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.156717 10 N s 335 -9.752311 16 N s
286 -8.000738 13 C s 188 7.897471 7 N s
43 6.453264 2 N s 282 -4.747216 13 C s
14 -4.548398 1 N s 161 3.912312 6 C py
130 3.633145 5 C s 288 3.298378 13 C py
Vector 88 Occ=0.000000D+00 E= 1.957105D-01
MO Center= 5.8D-01, 1.4D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.919336 2 N s 14 -8.950190 1 N s
130 8.249507 5 C s 188 7.837742 7 N s
238 6.156540 10 N px 237 -4.914253 10 N s
286 -4.668486 13 C s 126 4.393970 5 C s
217 -3.697191 9 H s 422 -3.489421 19 O s
Vector 89 Occ=0.000000D+00 E= 2.021961D-01
MO Center= 9.3D-01, 3.9D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.310501 6 C s 237 -8.625846 10 N s
130 7.913350 5 C s 335 7.835016 16 N s
43 -7.457121 2 N s 188 -6.697398 7 N s
266 -3.976421 12 H s 338 -3.692134 16 N pz
162 -3.542688 6 C pz 126 2.909083 5 C s
Vector 90 Occ=0.000000D+00 E= 2.069935D-01
MO Center= 9.4D-04, 3.5D-01, -8.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 16.917831 13 C s 43 15.344912 2 N s
130 -12.966019 5 C s 159 -8.864480 6 C s
288 -4.856013 13 C py 337 -4.744509 16 N py
15 4.472415 1 N px 16 4.436711 1 N py
160 -3.911735 6 C px 393 3.724716 18 O s
Vector 91 Occ=0.000000D+00 E= 2.091895D-01
MO Center= 5.2D-02, 6.9D-02, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.020774 2 N s 131 5.340598 5 C px
188 4.416680 7 N s 130 -3.846684 5 C s
337 3.418868 16 N py 256 -3.307960 11 H s
266 3.304098 12 H s 289 -3.280583 13 C pz
315 -3.117542 15 H s 287 -2.739479 13 C px
Vector 92 Occ=0.000000D+00 E= 2.208937D-01
MO Center= -2.4D-01, 6.9D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.616289 13 C s 335 -9.172817 16 N s
130 -8.757653 5 C s 159 5.725246 6 C s
160 5.732997 6 C px 337 -5.450486 16 N py
14 5.422392 1 N s 288 -4.648121 13 C py
207 4.588895 8 H s 133 -4.416401 5 C pz
Vector 93 Occ=0.000000D+00 E= 2.229028D-01
MO Center= -5.2D-01, -5.6D-02, -2.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.119397 6 C s 335 -7.169126 16 N s
188 -6.424734 7 N s 162 -4.815987 6 C pz
130 4.677870 5 C s 15 -4.612855 1 N px
43 -4.308878 2 N s 44 3.728089 2 N px
237 -3.514847 10 N s 287 3.270413 13 C px
Vector 94 Occ=0.000000D+00 E= 2.312439D-01
MO Center= -3.6D-01, 1.2D-01, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.087958 2 N s 335 7.956795 16 N s
159 -6.175821 6 C s 188 5.366507 7 N s
237 -5.105700 10 N s 161 4.763325 6 C py
130 -4.714728 5 C s 17 4.453170 1 N pz
191 -4.323805 7 N pz 160 -4.117850 6 C px
Vector 95 Occ=0.000000D+00 E= 2.377384D-01
MO Center= 1.7D-01, -4.6D-02, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.186922 6 C s 286 -15.115180 13 C s
160 8.723996 6 C px 16 -5.644379 1 N py
43 -5.482541 2 N s 130 -5.433888 5 C s
188 -4.576323 7 N s 289 -4.583024 13 C pz
132 4.463717 5 C py 131 4.028700 5 C px
Vector 96 Occ=0.000000D+00 E= 2.409083D-01
MO Center= -2.6D-01, 6.3D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.459224 6 C s 130 -14.062322 5 C s
286 -5.537182 13 C s 132 -5.366568 5 C py
43 -4.712450 2 N s 162 -4.207036 6 C pz
335 -4.068199 16 N s 237 3.981363 10 N s
189 3.915254 7 N px 287 3.820848 13 C px
Vector 97 Occ=0.000000D+00 E= 2.458494D-01
MO Center= -3.1D-01, -2.1D-01, 7.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.747325 5 C s 335 -10.481803 16 N s
14 -9.390844 1 N s 207 4.714624 8 H s
217 -4.543061 9 H s 160 4.508016 6 C px
131 -4.210696 5 C px 132 3.770398 5 C py
159 -3.400368 6 C s 133 3.149556 5 C pz
Vector 98 Occ=0.000000D+00 E= 2.522505D-01
MO Center= -4.1D-02, 5.9D-02, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.887486 5 C s 159 -32.759664 6 C s
132 7.744566 5 C py 160 -7.511231 6 C px
188 6.854599 7 N s 15 -6.696368 1 N px
217 6.165496 9 H s 43 -4.835612 2 N s
286 -4.662133 13 C s 266 -4.414797 12 H s
Vector 99 Occ=0.000000D+00 E= 2.570758D-01
MO Center= -2.5D-01, -2.4D-01, 4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.681346 6 C s 335 -9.844251 16 N s
43 -7.314643 2 N s 188 6.704378 7 N s
190 -5.845484 7 N py 16 -5.807514 1 N py
422 -5.561683 19 O s 238 5.177278 10 N px
160 4.982818 6 C px 14 -3.942737 1 N s
Vector 100 Occ=0.000000D+00 E= 2.628803D-01
MO Center= 2.2D-01, 8.6D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 35.594123 13 C s 159 -20.872418 6 C s
335 -13.701843 16 N s 14 12.699743 1 N s
130 -11.954685 5 C s 288 -7.862305 13 C py
188 -6.054945 7 N s 238 5.268666 10 N px
160 -4.956675 6 C px 132 -4.510609 5 C py
Vector 101 Occ=0.000000D+00 E= 2.652045D-01
MO Center= 4.5D-01, -6.4D-02, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 16.737094 13 C s 130 8.975484 5 C s
159 -7.482103 6 C s 337 -5.723965 16 N py
289 5.368011 13 C pz 160 -4.996332 6 C px
188 4.842706 7 N s 207 -4.080726 8 H s
256 -4.072760 11 H s 288 -4.087486 13 C py
Vector 102 Occ=0.000000D+00 E= 2.695324D-01
MO Center= 5.3D-01, 6.7D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.689539 13 C s 237 -15.588272 10 N s
335 11.427914 16 N s 14 7.959064 1 N s
43 -6.551844 2 N s 159 -6.221667 6 C s
289 5.593845 13 C pz 16 -4.788892 1 N py
305 -4.477938 14 H s 160 -4.263749 6 C px
Vector 103 Occ=0.000000D+00 E= 2.791382D-01
MO Center= 5.8D-01, 2.5D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.533980 16 N s 289 -5.049165 13 C pz
238 -4.253820 10 N px 315 -4.040418 15 H s
159 -3.535900 6 C s 337 2.854232 16 N py
161 2.819245 6 C py 314 -2.806835 15 H s
288 2.764574 13 C py 130 2.708993 5 C s
Vector 104 Occ=0.000000D+00 E= 2.814297D-01
MO Center= 4.4D-01, 1.4D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 21.063504 10 N s 130 -17.176119 5 C s
335 -14.921501 16 N s 160 8.716479 6 C px
133 -7.434778 5 C pz 289 6.359657 13 C pz
207 6.137143 8 H s 305 -5.189447 14 H s
336 5.005248 16 N px 315 4.489699 15 H s
Vector 105 Occ=0.000000D+00 E= 2.846926D-01
MO Center= -3.1D-01, 5.1D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 19.062221 13 C s 130 -10.869239 5 C s
191 8.081738 7 N pz 239 -6.361879 10 N py
159 -6.044897 6 C s 422 5.991126 19 O s
289 -5.894046 13 C pz 188 -5.854567 7 N s
315 -5.880155 15 H s 16 -4.140223 1 N py
Vector 106 Occ=0.000000D+00 E= 2.938533D-01
MO Center= -4.4D-01, -4.3D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.712925 2 N s 130 -19.696879 5 C s
335 11.778914 16 N s 14 -11.621069 1 N s
16 9.161982 1 N py 131 8.181212 5 C px
132 -7.999264 5 C py 15 7.878484 1 N px
286 -6.858116 13 C s 240 -6.613272 10 N pz
Vector 107 Occ=0.000000D+00 E= 2.953100D-01
MO Center= -3.2D-01, -3.3D-01, -7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 19.965831 13 C s 14 -17.642322 1 N s
43 17.002117 2 N s 335 -14.732197 16 N s
237 11.992762 10 N s 130 -11.747412 5 C s
239 -8.426798 10 N py 101 -5.206725 4 O s
132 -4.833071 5 C py 288 -4.695591 13 C py
Vector 108 Occ=0.000000D+00 E= 3.007016D-01
MO Center= 7.3D-02, 2.2D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 35.460859 16 N s 237 -30.119915 10 N s
159 -17.267744 6 C s 188 12.427937 7 N s
286 12.433634 13 C s 43 12.208091 2 N s
240 -9.831419 10 N pz 130 -8.388397 5 C s
338 -6.681676 16 N pz 336 -6.455035 16 N px
Vector 109 Occ=0.000000D+00 E= 3.097010D-01
MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.362081 2 N s 14 -21.026457 1 N s
188 -16.516256 7 N s 159 12.465523 6 C s
237 -11.817053 10 N s 130 11.157679 5 C s
16 8.422023 1 N py 239 7.761446 10 N py
337 -6.576052 16 N py 15 5.838035 1 N px
Vector 110 Occ=0.000000D+00 E= 3.125720D-01
MO Center= 4.8D-01, 1.8D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 27.434513 16 N s 43 -22.529152 2 N s
130 -18.947753 5 C s 14 16.416175 1 N s
237 -9.586982 10 N s 159 8.149635 6 C s
240 -7.707371 10 N pz 336 -6.683193 16 N px
16 -6.182059 1 N py 46 -6.101655 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.164952D-01
MO Center= 2.4D-02, -5.4D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.158923 7 N s 256 -9.713594 11 H s
131 9.474000 5 C px 266 9.434446 12 H s
160 8.918236 6 C px 159 8.621003 6 C s
15 -8.516410 1 N px 132 -7.522090 5 C py
133 6.997363 5 C pz 43 -6.615802 2 N s
Vector 112 Occ=0.000000D+00 E= 3.176101D-01
MO Center= 8.3D-02, 3.6D-03, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.891672 2 N s 14 -9.680714 1 N s
289 6.896009 13 C pz 16 6.050615 1 N py
72 -6.036903 3 O s 126 -5.920932 5 C s
159 -5.948969 6 C s 133 5.602943 5 C pz
46 5.531507 2 N pz 266 4.666554 12 H s
Vector 113 Occ=0.000000D+00 E= 3.231885D-01
MO Center= 2.2D-01, -8.5D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.980098 2 N s 335 17.965468 16 N s
237 -13.723552 10 N s 14 -12.367035 1 N s
286 -8.870877 13 C s 45 6.640521 2 N py
44 6.172235 2 N px 336 -5.811499 16 N px
16 5.726143 1 N py 15 5.307972 1 N px
Vector 114 Occ=0.000000D+00 E= 3.308139D-01
MO Center= 3.7D-01, -6.8D-02, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 15.698906 16 N s 237 -12.452679 10 N s
43 -8.377059 2 N s 289 8.319213 13 C pz
240 -8.164844 10 N pz 14 6.396458 1 N s
315 6.210341 15 H s 131 -6.169401 5 C px
188 5.709170 7 N s 266 -5.672634 12 H s
Vector 115 Occ=0.000000D+00 E= 3.340046D-01
MO Center= 1.0D-01, -3.8D-01, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.480856 16 N s 43 14.385207 2 N s
14 -11.964695 1 N s 159 -10.633384 6 C s
160 -8.146136 6 C px 237 -8.074158 10 N s
238 -7.117366 10 N px 188 -6.734147 7 N s
45 5.844581 2 N py 289 5.316147 13 C pz
Vector 116 Occ=0.000000D+00 E= 3.401548D-01
MO Center= 1.8D-01, -2.2D-01, -2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.669353 1 N s 188 -13.814515 7 N s
43 -11.899090 2 N s 335 11.609349 16 N s
422 11.497526 19 O s 130 8.089611 5 C s
286 -8.101570 13 C s 131 -6.003206 5 C px
191 6.032028 7 N pz 237 -5.991309 10 N s
Vector 117 Occ=0.000000D+00 E= 3.432537D-01
MO Center= -2.0D-01, -1.2D-01, 8.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.926073 7 N s 159 -7.420356 6 C s
335 -6.853879 16 N s 338 6.622942 16 N pz
238 5.034542 10 N px 286 -4.696762 13 C s
155 -4.236695 6 C s 132 4.060054 5 C py
46 -3.804691 2 N pz 190 -3.673641 7 N py
Vector 118 Occ=0.000000D+00 E= 3.476421D-01
MO Center= -2.0D-01, 2.5D-02, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.040079 6 C s 43 15.109665 2 N s
188 -13.254469 7 N s 14 -11.550092 1 N s
16 9.153287 1 N py 337 6.315681 16 N py
237 -6.160126 10 N s 286 5.941716 13 C s
101 -4.878601 4 O s 162 -4.795452 6 C pz
Vector 119 Occ=0.000000D+00 E= 3.524059D-01
MO Center= -4.1D-01, -7.8D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.244585 2 N s 159 -15.176583 6 C s
16 8.291222 1 N py 101 -7.311525 4 O s
337 6.499071 16 N py 393 -6.020925 18 O s
17 5.683234 1 N pz 162 5.342220 6 C pz
188 5.028932 7 N s 237 -4.021323 10 N s
Vector 120 Occ=0.000000D+00 E= 3.600633D-01
MO Center= -6.2D-01, -2.4D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.683489 6 C s 188 -22.882625 7 N s
130 -19.634275 5 C s 43 -16.028452 2 N s
237 13.555839 10 N s 286 9.196843 13 C s
289 -8.519198 13 C pz 72 8.147133 3 O s
126 -8.094540 5 C s 239 -7.753418 10 N py
Vector 121 Occ=0.000000D+00 E= 3.644816D-01
MO Center= 5.5D-01, 1.4D-02, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.507345 5 C s 159 -10.916766 6 C s
237 -8.442195 10 N s 43 -7.694095 2 N s
155 -6.274286 6 C s 133 6.109460 5 C pz
364 5.593665 17 O s 14 5.331754 1 N s
335 -5.176034 16 N s 217 5.058548 9 H s
Vector 122 Occ=0.000000D+00 E= 3.731737D-01
MO Center= 7.6D-01, 9.1D-02, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 26.055606 10 N s 335 -21.288500 16 N s
130 13.520981 5 C s 188 -11.348797 7 N s
338 10.864773 16 N pz 336 8.314125 16 N px
43 -8.205483 2 N s 240 7.180218 10 N pz
238 6.625701 10 N px 393 -6.013537 18 O s
Vector 123 Occ=0.000000D+00 E= 3.792374D-01
MO Center= 7.7D-02, 4.6D-01, 8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.219167 7 N s 14 -20.642834 1 N s
237 14.943724 10 N s 43 13.152928 2 N s
335 -12.803122 16 N s 422 -12.789658 19 O s
282 -10.330451 13 C s 191 -8.109676 7 N pz
190 -7.432528 7 N py 336 6.899032 16 N px
Vector 124 Occ=0.000000D+00 E= 3.917329D-01
MO Center= 7.9D-02, -7.1D-01, 5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.808668 1 N s 43 -28.262766 2 N s
130 -18.456216 5 C s 286 16.134490 13 C s
16 -12.118020 1 N py 364 -11.268434 17 O s
45 -10.707270 2 N py 335 10.170102 16 N s
237 8.819108 10 N s 188 -7.733981 7 N s
Vector 125 Occ=0.000000D+00 E= 4.018596D-01
MO Center= -3.4D-03, -7.0D-01, -6.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.901474 2 N s 101 -14.322435 4 O s
237 13.902835 10 N s 130 -10.286372 5 C s
14 -8.615992 1 N s 44 8.207415 2 N px
46 -7.277995 2 N pz 335 -6.903063 16 N s
337 -6.645261 16 N py 286 6.361016 13 C s
Vector 126 Occ=0.000000D+00 E= 4.090288D-01
MO Center= -7.7D-02, -3.1D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.926834 6 C s 286 -15.804169 13 C s
43 -15.526965 2 N s 188 -11.811160 7 N s
130 8.710154 5 C s 155 8.556114 6 C s
422 8.537471 19 O s 72 6.837945 3 O s
16 -6.587254 1 N py 17 -5.576486 1 N pz
Vector 127 Occ=0.000000D+00 E= 4.230012D-01
MO Center= 1.7D-01, -6.4D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.821370 2 N s 14 -29.171817 1 N s
237 -16.731465 10 N s 15 15.300315 1 N px
45 12.363064 2 N py 16 11.895561 1 N py
130 -10.617799 5 C s 335 7.345993 16 N s
286 6.230168 13 C s 46 5.389227 2 N pz
Vector 128 Occ=0.000000D+00 E= 4.236152D-01
MO Center= -3.1D-01, 2.7D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 32.524367 16 N s 237 -25.492895 10 N s
14 17.683297 1 N s 43 -16.986583 2 N s
422 -15.350086 19 O s 286 -14.051911 13 C s
159 13.228386 6 C s 130 12.527793 5 C s
188 9.962864 7 N s 336 -9.139860 16 N px
Vector 129 Occ=0.000000D+00 E= 4.345789D-01
MO Center= -3.0D-01, 1.9D-01, -1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.611944 7 N s 335 -25.492088 16 N s
422 -23.149919 19 O s 364 12.572582 17 O s
14 12.283823 1 N s 238 9.589148 10 N px
190 -8.535518 7 N py 191 -7.650378 7 N pz
337 7.677203 16 N py 72 7.336562 3 O s
Vector 130 Occ=0.000000D+00 E= 4.540596D-01
MO Center= 7.8D-02, 8.7D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -10.790856 19 O s 188 10.667536 7 N s
393 10.259589 18 O s 335 -7.852424 16 N s
282 -7.706084 13 C s 286 -6.454372 13 C s
159 6.399076 6 C s 337 -6.359393 16 N py
364 -5.976532 17 O s 43 -5.889647 2 N s
Vector 131 Occ=0.000000D+00 E= 4.694154D-01
MO Center= -8.0D-01, -9.9D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.598469 3 O s 101 -17.249881 4 O s
188 -14.160121 7 N s 46 -12.146860 2 N pz
44 11.942805 2 N px 422 11.174746 19 O s
130 8.228594 5 C s 393 -7.241394 18 O s
237 -7.186183 10 N s 126 7.087420 5 C s
Vector 132 Occ=0.000000D+00 E= 4.741616D-01
MO Center= 1.1D+00, -6.7D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 18.392207 17 O s 393 -18.447444 18 O s
337 16.894705 16 N py 101 10.496346 4 O s
286 -9.972809 13 C s 130 9.761281 5 C s
72 -9.113280 3 O s 188 -6.968725 7 N s
422 6.492733 19 O s 44 -5.356784 2 N px
Vector 133 Occ=0.000000D+00 E= 4.945158D-01
MO Center= -1.6D-01, 5.3D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.960286 16 N s 286 -11.497692 13 C s
422 7.635563 19 O s 43 7.226274 2 N s
237 -6.874206 10 N s 282 -5.713951 13 C s
240 -4.870222 10 N pz 155 -4.814825 6 C s
101 -4.685375 4 O s 233 4.666262 10 N s
Vector 134 Occ=0.000000D+00 E= 5.085704D-01
MO Center= 6.0D-02, 9.5D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 29.849578 13 C s 159 -25.712763 6 C s
237 -15.256384 10 N s 282 13.014326 13 C s
130 9.317607 5 C s 155 -6.330485 6 C s
160 -6.294444 6 C px 337 -5.795577 16 N py
364 -5.691201 17 O s 72 -5.588447 3 O s
center of mass
--------------
x = 0.04208343 y = -0.06027422 z = 0.01723943
moments of inertia (a.u.)
------------------
1922.005933016287 -629.301559538364 -432.503403121682
-629.301559538364 2319.797116077119 -151.974404065667
-432.503403121682 -151.974404065667 3384.130065186488
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.624802 -1.020797 -1.020797 1.416793
1 0 1 0 1.686094 1.135290 1.135290 -0.584486
1 0 0 1 -0.442461 -0.238100 -0.238100 0.033739
2 2 0 0 -62.069676 -516.230674 -516.230674 970.391672
2 1 1 0 -8.000040 -157.373134 -157.373134 306.746227
2 1 0 1 -4.010067 -108.764590 -108.764590 213.519113
2 0 2 0 -60.523538 -419.295745 -419.295745 778.067952
2 0 1 1 -3.491633 -38.474529 -38.474529 73.457425
2 0 0 2 -55.922223 -145.124286 -145.124286 234.326348
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.932782 -1.585531 0.358850 0.000583 -0.001063 -0.000878
2 N -2.461800 -3.569814 -0.404278 -0.000039 -0.000996 0.000000
3 O -4.449651 -3.893391 0.729703 -0.000205 0.000104 0.000267
4 O -1.621567 -4.891572 -2.109488 0.000210 0.000898 -0.000094
5 C 1.154070 -0.986801 -1.401271 -0.000415 -0.000416 -0.001263
6 C -2.168160 0.603635 1.563450 -0.000363 0.001233 -0.000322
7 N -2.076073 2.837378 -0.026895 -0.000590 -0.000165 -0.000266
8 H -4.101290 0.081291 1.983678 0.000095 -0.000041 0.000151
9 H -1.192545 1.058892 3.319036 0.000377 0.000080 -0.000181
10 N 2.266634 1.390312 -0.633001 0.000104 -0.000064 -0.000099
11 H 2.558611 -2.469149 -1.351655 0.000036 -0.000045 0.000832
12 H 0.428546 -0.753397 -3.312291 -0.000473 0.000212 0.000187
13 C 0.535821 3.574609 -0.573300 0.001166 -0.000169 0.000962
14 H 1.212538 4.864659 0.867674 0.000142 0.000399 -0.000315
15 H 0.540183 4.512717 -2.397629 -0.000542 -0.000348 0.000097
16 N 4.123886 1.273248 1.281600 0.000019 -0.000412 0.000374
17 O 5.039063 -0.792750 1.729885 -0.000003 -0.001080 -0.000104
18 O 4.734068 3.281252 2.248842 0.000227 0.001858 0.000510
19 O -3.304579 2.206018 -2.379930 0.000061 0.000090 0.000320
20 H -4.777355 3.276233 -2.394370 -0.000391 -0.000076 -0.000177
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.48 | 510.74 |
----------------------------------------
| WALL | 0.47 | 510.47 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -768.36765257 -5.4D-05 0.00189 0.00031 0.01693 0.04735 21641.0
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 1.38576 -0.00003
2 Stretch 1 5 1.47900 -0.00065
3 Stretch 1 6 1.47504 0.00093
4 Stretch 2 3 1.22309 0.00029
5 Stretch 2 4 1.22522 -0.00037
6 Stretch 5 10 1.44715 0.00068
7 Stretch 5 11 1.08094 0.00008
8 Stretch 5 12 1.08872 0.00002
9 Stretch 6 7 1.45185 -0.00047
10 Stretch 6 8 1.08274 -0.00005
11 Stretch 6 9 1.08979 0.00004
12 Stretch 7 13 1.46498 0.00045
13 Stretch 7 19 1.44385 0.00002
14 Stretch 10 13 1.47511 -0.00010
15 Stretch 10 16 1.41289 0.00071
16 Stretch 13 14 1.08431 0.00008
17 Stretch 13 15 1.08555 -0.00025
18 Stretch 16 17 1.21904 0.00095
19 Stretch 16 18 1.22284 0.00189
20 Stretch 19 20 0.96343 0.00027
21 Bend 1 2 3 117.72809 0.00012
22 Bend 1 2 4 115.80435 -0.00047
23 Bend 1 5 10 108.24336 0.00005
24 Bend 1 5 11 110.03834 -0.00023
25 Bend 1 5 12 110.24012 -0.00006
26 Bend 1 6 7 111.96551 0.00014
27 Bend 1 6 8 107.87806 -0.00003
28 Bend 1 6 9 109.39378 -0.00010
29 Bend 2 1 5 114.50461 0.00001
30 Bend 2 1 6 117.53340 0.00014
31 Bend 3 2 4 126.40777 0.00036
32 Bend 5 1 6 115.77462 -0.00013
33 Bend 5 10 13 115.75582 -0.00002
34 Bend 5 10 16 116.50866 0.00029
35 Bend 6 7 13 111.27775 -0.00021
36 Bend 6 7 19 107.24079 -0.00010
37 Bend 7 6 8 111.01502 -0.00004
38 Bend 7 6 9 107.35313 -0.00003
39 Bend 7 13 10 112.41804 0.00005
40 Bend 7 13 14 109.90422 0.00010
41 Bend 7 13 15 107.41621 -0.00025
42 Bend 7 19 20 103.59443 0.00028
43 Bend 8 6 9 109.20428 0.00006
44 Bend 10 5 11 110.13504 -0.00008
45 Bend 10 5 12 107.80622 0.00007
46 Bend 10 13 14 107.65820 0.00004
47 Bend 10 13 15 109.75326 0.00008
48 Bend 10 16 17 117.07829 -0.00024
49 Bend 10 16 18 116.46980 -0.00015
50 Bend 11 5 12 110.32617 0.00025
51 Bend 13 7 19 108.43367 0.00024
52 Bend 13 10 16 116.80183 -0.00027
53 Bend 14 13 15 109.68123 -0.00001
54 Bend 17 16 18 126.36675 0.00039
55 Torsion 1 5 10 13 -58.63091 -0.00009
56 Torsion 1 5 10 16 84.50887 -0.00019
57 Torsion 1 6 7 13 -60.15797 -0.00006
58 Torsion 1 6 7 19 58.27678 0.00006
59 Torsion 2 1 5 10 168.96444 0.00014
60 Torsion 2 1 5 11 -70.63578 -0.00006
61 Torsion 2 1 5 12 51.27278 0.00006
62 Torsion 2 1 6 7 -110.99832 0.00009
63 Torsion 2 1 6 8 11.44072 0.00010
64 Torsion 2 1 6 9 130.12434 0.00010
65 Torsion 3 2 1 5 -168.10993 -0.00000
66 Torsion 3 2 1 6 -27.16541 -0.00003
67 Torsion 4 2 1 5 14.52042 -0.00026
68 Torsion 4 2 1 6 155.46494 -0.00028
69 Torsion 5 1 6 7 29.45838 0.00012
70 Torsion 5 1 6 8 151.89742 0.00013
71 Torsion 5 1 6 9 -89.41896 0.00013
72 Torsion 5 10 13 7 29.37014 0.00001
73 Torsion 5 10 13 14 150.55614 0.00019
74 Torsion 5 10 13 15 -90.11295 0.00024
75 Torsion 5 10 16 17 15.86090 -0.00005
76 Torsion 5 10 16 18 -167.27855 -0.00002
77 Torsion 6 1 5 10 27.31257 0.00006
78 Torsion 6 1 5 11 147.71234 -0.00014
79 Torsion 6 1 5 12 -90.37909 -0.00002
80 Torsion 6 7 13 10 30.38245 -0.00003
81 Torsion 6 7 13 14 -89.50879 -0.00018
82 Torsion 6 7 13 15 151.21803 -0.00007
83 Torsion 6 7 19 20 114.59569 0.00001
84 Torsion 7 13 10 16 -113.65909 -0.00010
85 Torsion 8 6 7 13 179.20809 -0.00008
86 Torsion 8 6 7 19 -62.35716 0.00003
87 Torsion 9 6 7 13 59.91856 -0.00012
88 Torsion 9 6 7 19 178.35331 -0.00001
89 Torsion 10 13 7 19 -87.33265 0.00007
90 Torsion 11 5 10 13 -178.97034 0.00021
91 Torsion 11 5 10 16 -35.83057 0.00011
92 Torsion 12 5 10 13 60.60864 -0.00010
93 Torsion 12 5 10 16 -156.25158 -0.00020
94 Torsion 13 7 19 20 -125.14274 -0.00017
95 Torsion 13 10 16 17 158.61069 -0.00005
96 Torsion 13 10 16 18 -24.52877 -0.00003
97 Torsion 14 13 7 19 152.77611 -0.00008
98 Torsion 14 13 10 16 7.52692 0.00008
99 Torsion 15 13 7 19 33.50293 0.00002
100 Torsion 15 13 10 16 126.85783 0.00013
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 21642.6
Time prior to 1st pass: 21642.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3675167754 -1.69D+03 1.25D-04 1.03D-03 21835.2
d= 0,ls=0.0,diis 2 -768.3676924203 -1.76D-04 2.86D-05 2.64D-05 22027.7
d= 0,ls=0.0,diis 3 -768.3676867282 5.69D-06 1.66D-05 9.99D-05 22220.2
d= 0,ls=0.0,diis 4 -768.3676958763 -9.15D-06 5.43D-06 4.53D-06 22412.7
d= 0,ls=0.0,diis 5 -768.3676962066 -3.30D-07 2.70D-06 9.39D-07 22605.2
Total DFT energy = -768.367696206584
One electron energy = -2876.989584727278
Coulomb energy = 1284.487802402555
Exchange-Corr. energy = -96.325303598372
Nuclear repulsion energy = 920.459389716511
Numeric. integr. density = 100.000043134866
Total iterative time = 962.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028196D+01
MO Center= -1.2D+00, 3.2D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565315 6 C s 147 0.452761 6 C s
Vector 14 Occ=2.000000D+00 E=-1.278892D+00
MO Center= 2.3D+00, 6.5D-01, 7.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404286 16 N s 356 0.254253 17 O s
385 0.250812 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265675D+00
MO Center= -1.4D+00, -2.0D+00, -2.5D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407263 2 N s 64 0.248280 3 O s
93 0.249302 4 O s
Vector 16 Occ=2.000000D+00 E=-1.121448D+00
MO Center= -1.4D+00, 1.2D+00, -7.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422726 19 O s 180 0.287411 7 N s
418 0.283260 19 O s
Vector 17 Occ=2.000000D+00 E=-1.098637D+00
MO Center= 2.4D+00, 6.7D-01, 8.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353555 18 O s 356 0.348468 17 O s
389 -0.251907 18 O s 360 0.249624 17 O s
329 -0.215271 16 N py 325 -0.152652 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083744D+00
MO Center= -1.5D+00, -2.1D+00, -2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.355386 3 O s 93 -0.345559 4 O s
68 0.255787 3 O s 97 -0.250208 4 O s
36 -0.151742 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035852D+00
MO Center= 2.3D-01, 2.0D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.310123 10 N s 6 0.240586 1 N s
414 -0.187830 19 O s 122 0.163113 5 C s
233 0.154263 10 N s
Vector 20 Occ=2.000000D+00 E=-9.810132D-01
MO Center= 4.2D-02, -3.1D-01, 3.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.351275 1 N s 229 -0.291817 10 N s
Vector 21 Occ=2.000000D+00 E=-9.101889D-01
MO Center= -8.0D-01, 1.0D+00, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335785 7 N s 414 -0.258507 19 O s
418 -0.198070 19 O s 151 0.171745 6 C s
278 0.165603 13 C s 184 0.158356 7 N s
Vector 22 Occ=2.000000D+00 E=-7.914411D-01
MO Center= 7.3D-01, -4.0D-02, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.328608 5 C s 327 -0.193626 16 N s
Vector 23 Occ=2.000000D+00 E=-7.863232D-01
MO Center= -3.7D-01, 4.6D-01, 4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.308407 13 C s 151 -0.272826 6 C s
35 0.155824 2 N s
Vector 24 Occ=2.000000D+00 E=-7.150043D-01
MO Center= -1.8D-01, 5.2D-01, -6.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261106 7 N s 151 -0.186242 6 C s
278 -0.174525 13 C s
Vector 25 Occ=2.000000D+00 E=-6.613480D-01
MO Center= 1.2D-02, -5.1D-02, 2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206440 2 N s 229 0.187228 10 N s
6 -0.181494 1 N s 327 -0.171581 16 N s
64 -0.154576 3 O s
Vector 26 Occ=2.000000D+00 E=-6.164161D-01
MO Center= -2.9D-01, 6.1D-01, -9.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.163857 5 C s
Vector 27 Occ=2.000000D+00 E=-6.038989D-01
MO Center= 1.1D+00, 2.7D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.170362 16 N s 360 -0.169603 17 O s
385 -0.167463 18 O s 389 -0.168197 18 O s
328 0.164567 16 N px 356 -0.156242 17 O s
237 0.152836 10 N s
Vector 28 Occ=2.000000D+00 E=-6.011688D-01
MO Center= 6.8D-01, -1.1D-01, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 -0.174406 17 O s 330 0.172021 16 N pz
389 -0.171258 18 O s 97 -0.166303 4 O s
35 0.164557 2 N s 356 -0.162575 17 O s
93 -0.152415 4 O s
Vector 29 Occ=2.000000D+00 E=-5.848200D-01
MO Center= -1.0D-01, -7.6D-02, 5.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.135337 1 N pz 231 -0.122825 10 N py
Vector 30 Occ=2.000000D+00 E=-5.790409D-01
MO Center= -3.6D-01, -1.2D+00, -5.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.170517 4 O s 38 0.162063 2 N pz
93 0.162492 4 O s 36 0.156896 2 N px
68 0.156370 3 O s
Vector 31 Occ=2.000000D+00 E=-5.691023D-01
MO Center= 5.3D-01, -1.2D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.157872 16 N px
Vector 32 Occ=2.000000D+00 E=-5.572325D-01
MO Center= -7.3D-02, 2.2D-01, -9.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.136306 2 N py 237 0.133526 10 N s
415 -0.129846 19 O px
Vector 33 Occ=2.000000D+00 E=-5.420608D-01
MO Center= 4.4D-01, -4.3D-01, 2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.183251 17 O s 329 0.174923 16 N py
389 -0.168619 18 O s 97 0.167389 4 O s
Vector 34 Occ=2.000000D+00 E=-5.277960D-01
MO Center= -4.4D-01, -6.4D-01, 6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.179280 3 O s 38 0.165220 2 N pz
97 0.161570 4 O s 65 0.159130 3 O px
Vector 35 Occ=2.000000D+00 E=-5.104857D-01
MO Center= -8.2D-01, 8.0D-01, -5.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181422 19 O s 414 0.156662 19 O s
181 0.150923 7 N px
Vector 36 Occ=2.000000D+00 E=-4.865968D-01
MO Center= -5.5D-01, -1.6D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.174794 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.745243D-01
MO Center= -6.7D-02, 5.7D-01, -6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.169482 19 O py 123 0.158882 5 C px
418 0.150063 19 O s
Vector 38 Occ=2.000000D+00 E=-4.616428D-01
MO Center= -1.0D-01, 1.3D+00, -4.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.206839 13 C pz 313 -0.177839 15 H s
285 0.157413 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.551279D-01
MO Center= 2.3D-01, 1.3D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.166457 5 C py 254 -0.159475 11 H s
Vector 40 Occ=2.000000D+00 E=-4.443142D-01
MO Center= -8.0D-01, 5.6D-01, 3.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.213655 6 C px 205 -0.184873 8 H s
156 0.168350 6 C px 148 0.153159 6 C px
Vector 41 Occ=2.000000D+00 E=-3.762691D-01
MO Center= 5.4D-01, 1.4D-01, 9.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.173062 17 O pz 229 0.170546 10 N s
363 0.152681 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.585885D-01
MO Center= 8.6D-01, -3.3D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.223173 10 N s 14 -0.173671 1 N s
386 0.166635 18 O px 357 0.158511 17 O px
390 0.151593 18 O px
Vector 43 Occ=2.000000D+00 E=-3.535166D-01
MO Center= -1.2D+00, 1.1D+00, -8.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.273149 19 O py 420 0.262350 19 O py
415 0.206522 19 O px 419 0.193284 19 O px
412 0.189474 19 O py 417 -0.183859 19 O pz
421 -0.176594 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.476872D-01
MO Center= 2.3D+00, 6.1D-01, 9.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 0.245157 18 O pz 359 -0.226605 17 O pz
392 0.221766 18 O pz 43 -0.213169 2 N s
363 -0.203617 17 O pz 357 0.199270 17 O px
237 0.187555 10 N s 361 0.181368 17 O px
386 -0.171341 18 O px 286 0.169095 13 C s
Vector 45 Occ=2.000000D+00 E=-3.342946D-01
MO Center= -1.2D+00, -1.9D+00, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200854 4 O pz 66 0.198149 3 O py
67 -0.186654 3 O pz 70 0.180546 3 O py
100 0.179794 4 O pz 94 0.176850 4 O px
335 0.167554 16 N s 71 -0.166116 3 O pz
159 0.165304 6 C s 98 0.159816 4 O px
Vector 46 Occ=2.000000D+00 E=-3.323342D-01
MO Center= -2.0D-01, -5.7D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.182656 18 O px 95 0.178112 4 O py
390 -0.175332 18 O px 99 0.154353 4 O py
126 0.151892 5 C s
Vector 47 Occ=2.000000D+00 E=-3.234686D-01
MO Center= 1.5D+00, 2.4D-01, 6.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.181709 17 O px 357 0.179116 17 O px
359 0.177766 17 O pz 363 0.171954 17 O pz
387 0.169669 18 O py 358 0.159521 17 O py
237 0.156720 10 N s
Vector 48 Occ=2.000000D+00 E=-3.177815D-01
MO Center= -8.1D-01, -1.4D+00, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.238029 4 O px 66 0.227761 3 O py
70 0.218759 3 O py 98 -0.213969 4 O px
237 0.176274 10 N s 90 -0.166192 4 O px
62 0.156808 3 O py
Vector 49 Occ=2.000000D+00 E=-3.078865D-01
MO Center= -4.3D-01, -7.5D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.216464 1 N pz 13 0.181049 1 N pz
67 -0.175285 3 O pz 335 0.163290 16 N s
71 -0.157720 3 O pz 236 0.153652 10 N pz
237 -0.150526 10 N s
Vector 50 Occ=2.000000D+00 E=-2.877876D-01
MO Center= -6.7D-01, 6.8D-01, -5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.245476 7 N py 182 0.237387 7 N py
185 -0.168858 7 N px 178 0.162339 7 N py
Vector 51 Occ=0.000000D+00 E=-8.729800D-02
MO Center= 2.2D+00, 6.6D-01, 7.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.479503 6 C s 334 0.328010 16 N pz
332 -0.299633 16 N px 330 0.279510 16 N pz
286 -0.254054 13 C s 328 -0.252180 16 N px
363 -0.204354 17 O pz 217 -0.194710 9 H s
392 -0.194183 18 O pz 390 0.191959 18 O px
Vector 52 Occ=0.000000D+00 E=-7.350232D-02
MO Center= -1.3D+00, -1.9D+00, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.557929 5 C s 159 -0.515390 6 C s
43 0.445557 2 N s 237 -0.313876 10 N s
42 -0.299481 2 N pz 16 0.259689 1 N py
38 -0.258962 2 N pz 286 0.258404 13 C s
41 0.246253 2 N py 40 -0.223317 2 N px
Vector 53 Occ=0.000000D+00 E=-3.087456D-02
MO Center= -2.1D+00, 1.9D+00, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.944581 13 C s 159 2.343555 6 C s
441 -0.896122 20 H s 43 -0.840314 2 N s
207 -0.707217 8 H s 315 -0.705063 15 H s
335 -0.650764 16 N s 188 -0.569138 7 N s
305 -0.552970 14 H s 282 0.502921 13 C s
Vector 54 Occ=0.000000D+00 E=-4.617320D-03
MO Center= -2.1D-01, 1.5D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.314221 13 C s 217 -1.912811 9 H s
305 -1.336338 14 H s 159 1.197733 6 C s
256 -1.150762 11 H s 237 -1.081776 10 N s
130 1.056786 5 C s 315 -0.962341 15 H s
441 0.958911 20 H s 14 -0.840241 1 N s
Vector 55 Occ=0.000000D+00 E=-1.351044D-03
MO Center= 9.5D-02, 1.5D+00, -7.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.517381 6 C s 130 -3.604182 5 C s
315 3.241180 15 H s 286 -3.099234 13 C s
266 1.819926 12 H s 289 1.739778 13 C pz
217 -1.718385 9 H s 305 -1.134102 14 H s
207 -1.050179 8 H s 131 0.872177 5 C px
Vector 56 Occ=0.000000D+00 E= 8.461906D-03
MO Center= 2.5D-01, 1.0D+00, -9.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.789019 5 C s 286 -6.368065 13 C s
266 -2.383881 12 H s 305 1.821561 14 H s
315 1.790330 15 H s 256 -1.571864 11 H s
14 -1.541255 1 N s 126 1.397264 5 C s
239 1.109106 10 N py 207 -1.035566 8 H s
Vector 57 Occ=0.000000D+00 E= 1.776730D-02
MO Center= -1.6D+00, 7.0D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.805326 8 H s 159 -2.293219 6 C s
188 -1.665938 7 N s 160 1.628188 6 C px
217 -1.465254 9 H s 161 1.447416 6 C py
130 1.275425 5 C s 256 -1.200846 11 H s
286 1.100227 13 C s 335 -1.094917 16 N s
Vector 58 Occ=0.000000D+00 E= 2.706872D-02
MO Center= 4.3D-01, 5.6D-02, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.009523 6 C s 256 3.600163 11 H s
188 -3.329399 7 N s 217 -3.129177 9 H s
130 -2.894181 5 C s 315 -2.247509 15 H s
266 -2.166961 12 H s 305 2.145207 14 H s
286 -2.119038 13 C s 160 1.969232 6 C px
Vector 59 Occ=0.000000D+00 E= 3.169467D-02
MO Center= -6.5D-01, 6.6D-02, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.178302 13 C s 207 -4.050704 8 H s
256 -3.166518 11 H s 160 -3.065653 6 C px
266 2.749710 12 H s 130 -2.400289 5 C s
217 2.347325 9 H s 131 2.306997 5 C px
288 -2.269265 13 C py 188 -1.999610 7 N s
Vector 60 Occ=0.000000D+00 E= 3.804412D-02
MO Center= 2.7D-01, 1.1D+00, -6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.390110 5 C s 266 -5.222674 12 H s
305 -5.206966 14 H s 315 4.143911 15 H s
159 -4.060755 6 C s 289 3.655113 13 C pz
256 3.562734 11 H s 132 3.012513 5 C py
131 -2.838791 5 C px 237 -2.261942 10 N s
Vector 61 Occ=0.000000D+00 E= 4.066037D-02
MO Center= 9.0D-01, 1.1D+00, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.079018 6 C s 286 -3.725165 13 C s
305 2.060021 14 H s 160 1.962388 6 C px
287 1.957280 13 C px 217 -1.919820 9 H s
207 1.743769 8 H s 43 -1.715844 2 N s
289 -1.708286 13 C pz 240 1.176038 10 N pz
Vector 62 Occ=0.000000D+00 E= 5.511067D-02
MO Center= -5.0D-01, -1.8D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.444524 6 C s 188 -4.039184 7 N s
286 3.246743 13 C s 162 -2.350745 6 C pz
43 -2.064975 2 N s 256 -2.050438 11 H s
160 1.756812 6 C px 14 -1.572235 1 N s
130 1.555625 5 C s 315 -1.411605 15 H s
Vector 63 Occ=0.000000D+00 E= 6.909953D-02
MO Center= -2.0D-01, 5.8D-01, -6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.257569 6 C s 130 4.152643 5 C s
266 -4.131822 12 H s 188 -3.475645 7 N s
162 -2.876082 6 C pz 14 -2.617599 1 N s
133 -2.363698 5 C pz 217 1.927340 9 H s
132 1.887067 5 C py 315 -1.426073 15 H s
Vector 64 Occ=0.000000D+00 E= 7.317885D-02
MO Center= -6.9D-01, 1.5D+00, -5.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.235085 10 N s 130 5.084864 5 C s
217 -3.959145 9 H s 286 3.908174 13 C s
315 3.788328 15 H s 14 -3.706353 1 N s
289 3.536043 13 C pz 305 -3.269954 14 H s
422 -2.939343 19 O s 159 2.772194 6 C s
Vector 65 Occ=0.000000D+00 E= 8.428589D-02
MO Center= -3.9D-01, 3.9D-01, 3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.875041 5 C s 207 -4.911434 8 H s
237 -4.528045 10 N s 160 -4.120353 6 C px
131 -3.995239 5 C px 188 -2.974583 7 N s
159 2.530705 6 C s 266 -2.516741 12 H s
287 2.519838 13 C px 286 2.377822 13 C s
Vector 66 Occ=0.000000D+00 E= 8.926930D-02
MO Center= -4.6D-01, 3.9D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.748891 5 C s 159 -11.502170 6 C s
43 4.600301 2 N s 160 -4.519506 6 C px
286 3.688975 13 C s 14 -3.518106 1 N s
207 -3.439794 8 H s 315 -3.380506 15 H s
133 3.197827 5 C pz 188 -2.749698 7 N s
Vector 67 Occ=0.000000D+00 E= 9.021343D-02
MO Center= 1.9D-01, 8.1D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.399559 6 C s 286 9.967825 13 C s
237 -7.035306 10 N s 188 -5.588387 7 N s
217 -5.534246 9 H s 315 -5.435459 15 H s
160 5.353845 6 C px 14 -3.346045 1 N s
289 -2.946792 13 C pz 207 2.881273 8 H s
Vector 68 Occ=0.000000D+00 E= 9.622504D-02
MO Center= 8.8D-02, -4.1D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.927863 6 C s 130 -7.761153 5 C s
335 7.741801 16 N s 131 4.903922 5 C px
256 -4.830469 11 H s 43 4.779610 2 N s
207 -4.622209 8 H s 237 -4.053862 10 N s
305 -3.677619 14 H s 132 -3.550068 5 C py
Vector 69 Occ=0.000000D+00 E= 9.904799D-02
MO Center= 4.2D-01, 7.3D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.269874 6 C s 188 -6.101382 7 N s
266 5.960197 12 H s 286 -4.393660 13 C s
288 4.219438 13 C py 305 -4.142901 14 H s
43 -3.500980 2 N s 237 3.443156 10 N s
160 3.170525 6 C px 133 3.107407 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.024102D-01
MO Center= -3.2D-01, -7.0D-01, -7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.558273 1 N s 132 5.168416 5 C py
159 -4.557989 6 C s 130 4.272537 5 C s
256 4.256917 11 H s 335 -4.254874 16 N s
188 -4.040722 7 N s 44 -3.478861 2 N px
72 -3.409736 3 O s 45 -3.273115 2 N py
Vector 71 Occ=0.000000D+00 E= 1.054298D-01
MO Center= 4.5D-01, 1.3D+00, -4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 25.769714 13 C s 130 -17.160519 5 C s
14 7.848618 1 N s 159 -5.434530 6 C s
132 -4.802665 5 C py 288 -4.549616 13 C py
315 -4.557073 15 H s 188 -4.083824 7 N s
239 -4.076673 10 N py 237 3.677865 10 N s
Vector 72 Occ=0.000000D+00 E= 1.119724D-01
MO Center= -7.7D-01, 1.1D+00, -5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.163965 6 C s 286 -12.457938 13 C s
130 -12.346846 5 C s 237 12.261006 10 N s
43 -7.803355 2 N s 162 -5.192222 6 C pz
335 -5.157797 16 N s 14 4.642229 1 N s
133 -3.862639 5 C pz 16 -3.585047 1 N py
Vector 73 Occ=0.000000D+00 E= 1.142132D-01
MO Center= -1.2D-01, 8.2D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.048577 6 C s 217 -8.565140 9 H s
14 -6.437490 1 N s 43 5.674870 2 N s
162 4.698034 6 C pz 237 4.603892 10 N s
188 3.644401 7 N s 266 -3.207325 12 H s
131 -2.871144 5 C px 15 2.614557 1 N px
Vector 74 Occ=0.000000D+00 E= 1.174786D-01
MO Center= 1.1D+00, 3.5D-01, 8.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.461763 5 C s 256 -6.608105 11 H s
286 -6.401172 13 C s 133 4.464654 5 C pz
43 4.341630 2 N s 159 -4.050620 6 C s
337 3.808402 16 N py 393 -3.513219 18 O s
14 -3.250652 1 N s 305 3.263237 14 H s
Vector 75 Occ=0.000000D+00 E= 1.213085D-01
MO Center= -1.0D+00, 2.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 6.696856 8 H s 160 6.032185 6 C px
217 -5.409878 9 H s 130 -4.811094 5 C s
188 -4.251817 7 N s 286 -3.997892 13 C s
315 2.890740 15 H s 72 2.186201 3 O s
189 -1.944720 7 N px 133 -1.921061 5 C pz
Vector 76 Occ=0.000000D+00 E= 1.224904D-01
MO Center= -2.9D-01, 1.7D-02, -9.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.489074 5 C s 286 -6.936169 13 C s
266 -5.926319 12 H s 43 -5.278983 2 N s
207 5.289883 8 H s 160 4.604172 6 C px
288 4.062258 13 C py 289 -4.002008 13 C pz
15 -3.432995 1 N px 101 -3.227611 4 O s
Vector 77 Occ=0.000000D+00 E= 1.293255D-01
MO Center= -6.2D-01, -7.1D-02, -3.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.132734 6 C s 130 9.502543 5 C s
160 -7.686271 6 C px 237 -6.949356 10 N s
207 -6.131831 8 H s 286 6.011511 13 C s
335 5.609205 16 N s 289 5.513107 13 C pz
266 -4.224098 12 H s 315 4.113659 15 H s
Vector 78 Occ=0.000000D+00 E= 1.313619D-01
MO Center= -1.7D-01, 4.1D-01, -8.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.524475 6 C s 130 -9.451620 5 C s
188 -7.911623 7 N s 315 -7.833343 15 H s
266 7.405671 12 H s 289 -7.176006 13 C pz
305 6.112558 14 H s 43 -4.377692 2 N s
133 4.267541 5 C pz 131 3.487760 5 C px
Vector 79 Occ=0.000000D+00 E= 1.373608D-01
MO Center= 2.8D-01, -1.9D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -6.766435 11 H s 159 6.608460 6 C s
131 4.911386 5 C px 305 4.760275 14 H s
132 -4.576408 5 C py 188 -4.365601 7 N s
337 -3.967863 16 N py 126 3.483868 5 C s
364 -3.388466 17 O s 239 3.242872 10 N py
Vector 80 Occ=0.000000D+00 E= 1.420388D-01
MO Center= 3.8D-01, 1.7D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.255185 13 C s 159 -7.401580 6 C s
256 -5.511224 11 H s 188 -4.841763 7 N s
132 -4.628728 5 C py 72 -4.163158 3 O s
335 -4.151389 16 N s 305 -4.016953 14 H s
289 3.666878 13 C pz 14 3.376869 1 N s
Vector 81 Occ=0.000000D+00 E= 1.520162D-01
MO Center= -3.6D-01, 4.0D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.049637 7 N s 159 -11.694662 6 C s
14 9.202791 1 N s 422 -7.601475 19 O s
237 -6.486691 10 N s 335 5.240183 16 N s
266 5.168192 12 H s 337 -4.783999 16 N py
364 -4.297638 17 O s 256 -4.228807 11 H s
Vector 82 Occ=0.000000D+00 E= 1.622880D-01
MO Center= -9.9D-03, -3.3D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.580809 2 N s 14 -11.495763 1 N s
159 -7.575546 6 C s 286 6.855146 13 C s
44 6.285220 2 N px 16 5.654982 1 N py
130 -4.773776 5 C s 72 3.486488 3 O s
101 -3.442405 4 O s 217 3.385298 9 H s
Vector 83 Occ=0.000000D+00 E= 1.672828D-01
MO Center= 3.3D-02, -3.1D-01, 2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.509891 2 N s 14 -12.408163 1 N s
130 -9.897764 5 C s 132 -6.702707 5 C py
46 6.423655 2 N pz 45 6.155213 2 N py
159 5.867031 6 C s 393 5.000086 18 O s
337 -4.848288 16 N py 72 -4.807369 3 O s
Vector 84 Occ=0.000000D+00 E= 1.691050D-01
MO Center= 2.7D-01, -5.2D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.145826 5 C s 159 -14.909155 6 C s
237 -10.733073 10 N s 335 10.301281 16 N s
72 -6.351067 3 O s 101 5.919746 4 O s
337 5.470282 16 N py 44 -5.329210 2 N px
393 -4.876702 18 O s 46 4.605562 2 N pz
Vector 85 Occ=0.000000D+00 E= 1.761300D-01
MO Center= -5.9D-01, 5.9D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.290619 5 C s 43 5.669450 2 N s
335 -5.523025 16 N s 188 5.448406 7 N s
286 -4.304301 13 C s 422 -3.557228 19 O s
14 -3.026998 1 N s 16 2.617286 1 N py
189 2.568898 7 N px 239 2.555548 10 N py
Vector 86 Occ=0.000000D+00 E= 1.775219D-01
MO Center= -7.1D-01, -7.8D-06, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 12.205023 13 C s 188 -9.355302 7 N s
288 -6.143493 13 C py 155 5.752508 6 C s
130 -5.686394 5 C s 422 5.490868 19 O s
159 -5.301648 6 C s 190 4.525063 7 N py
282 3.338491 13 C s 335 -3.106122 16 N s
Vector 87 Occ=0.000000D+00 E= 1.866712D-01
MO Center= 9.8D-02, 3.8D-01, 3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.329849 10 N s 335 -9.957020 16 N s
188 7.765859 7 N s 286 -7.786154 13 C s
43 6.405705 2 N s 282 -4.770083 13 C s
14 -4.417648 1 N s 161 3.828189 6 C py
130 3.327475 5 C s 240 3.207989 10 N pz
Vector 88 Occ=0.000000D+00 E= 1.953194D-01
MO Center= 5.7D-01, 1.4D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.127127 2 N s 14 -9.064029 1 N s
130 8.300239 5 C s 188 8.014827 7 N s
238 6.101514 10 N px 286 -5.015557 13 C s
237 -4.861642 10 N s 126 4.334352 5 C s
217 -3.705629 9 H s 256 3.496196 11 H s
Vector 89 Occ=0.000000D+00 E= 2.027274D-01
MO Center= 9.2D-01, 3.8D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.285671 6 C s 237 -8.698093 10 N s
130 8.034278 5 C s 335 7.898450 16 N s
43 -7.637802 2 N s 188 -6.631661 7 N s
266 -3.956017 12 H s 338 -3.701360 16 N pz
162 -3.499490 6 C pz 126 2.936989 5 C s
Vector 90 Occ=0.000000D+00 E= 2.070294D-01
MO Center= -1.1D-04, 4.0D-01, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 16.960788 13 C s 43 15.506814 2 N s
130 -12.936414 5 C s 159 -8.590008 6 C s
288 -4.809883 13 C py 337 -4.641534 16 N py
15 4.552119 1 N px 16 4.510169 1 N py
160 -3.823154 6 C px 393 3.660325 18 O s
Vector 91 Occ=0.000000D+00 E= 2.091780D-01
MO Center= 6.9D-02, 3.9D-02, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.192806 2 N s 131 5.197462 5 C px
188 4.545160 7 N s 337 3.692751 16 N py
289 -3.339939 13 C pz 266 3.289376 12 H s
256 -3.216620 11 H s 315 -3.093823 15 H s
130 -3.058092 5 C s 364 2.876329 17 O s
Vector 92 Occ=0.000000D+00 E= 2.209608D-01
MO Center= -2.2D-01, 7.7D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.266559 13 C s 335 -9.405936 16 N s
130 -8.428792 5 C s 159 6.468598 6 C s
160 5.918788 6 C px 14 5.389201 1 N s
337 -5.275546 16 N py 207 4.658177 8 H s
288 -4.373345 13 C py 393 4.308292 18 O s
Vector 93 Occ=0.000000D+00 E= 2.228883D-01
MO Center= -4.9D-01, -1.4D-01, 3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.500283 6 C s 335 -6.871900 16 N s
188 -6.148860 7 N s 130 5.252006 5 C s
162 -4.728762 6 C pz 15 -4.583936 1 N px
43 -4.086499 2 N s 44 3.872413 2 N px
237 -3.470160 10 N s 133 3.202150 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.312613D-01
MO Center= -3.8D-01, 1.3D-01, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.822652 2 N s 335 7.667939 16 N s
159 -5.123302 6 C s 237 -5.031180 10 N s
188 4.997164 7 N s 130 -4.921159 5 C s
161 4.810707 6 C py 191 -4.344025 7 N pz
17 4.292938 1 N pz 160 -3.858567 6 C px
Vector 95 Occ=0.000000D+00 E= 2.378389D-01
MO Center= 1.6D-01, -1.8D-03, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.943228 6 C s 286 -15.576004 13 C s
160 8.854349 6 C px 16 -5.614510 1 N py
43 -5.513224 2 N s 130 -5.479969 5 C s
188 -4.632543 7 N s 289 -4.577709 13 C pz
132 4.341219 5 C py 131 4.144616 5 C px
Vector 96 Occ=0.000000D+00 E= 2.408271D-01
MO Center= -2.7D-01, 5.8D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.107571 6 C s 130 -13.497879 5 C s
132 -5.510770 5 C py 286 -5.107865 13 C s
335 -4.555302 16 N s 43 -4.509541 2 N s
237 4.107338 10 N s 162 -3.960678 6 C pz
189 3.832419 7 N px 287 3.744991 13 C px
Vector 97 Occ=0.000000D+00 E= 2.455121D-01
MO Center= -2.9D-01, -2.1D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.055177 5 C s 335 -10.808996 16 N s
14 -9.351639 1 N s 159 -5.043921 6 C s
207 4.656984 8 H s 131 -4.475280 5 C px
217 -4.410774 9 H s 160 4.166614 6 C px
132 4.144878 5 C py 133 3.377813 5 C pz
Vector 98 Occ=0.000000D+00 E= 2.523124D-01
MO Center= -6.5D-02, 9.6D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.661074 5 C s 159 -33.373788 6 C s
160 -7.760789 6 C px 132 7.407022 5 C py
15 -6.636054 1 N px 188 6.631446 7 N s
217 6.378242 9 H s 14 4.937229 1 N s
43 -4.427522 2 N s 155 -4.327683 6 C s
Vector 99 Occ=0.000000D+00 E= 2.573982D-01
MO Center= -2.5D-01, -2.6D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.727585 6 C s 335 -9.943282 16 N s
43 -7.250150 2 N s 188 7.160495 7 N s
190 -5.930576 7 N py 16 -5.895321 1 N py
422 -5.568214 19 O s 238 5.141946 10 N px
160 4.889642 6 C px 14 -3.989429 1 N s
Vector 100 Occ=0.000000D+00 E= 2.625923D-01
MO Center= 1.9D-01, 8.3D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 34.871896 13 C s 159 -19.529664 6 C s
130 -13.619198 5 C s 335 -13.583223 16 N s
14 13.138586 1 N s 288 -7.712456 13 C py
188 -6.344860 7 N s 238 5.508799 10 N px
132 -4.534857 5 C py 160 -4.500282 6 C px
Vector 101 Occ=0.000000D+00 E= 2.653049D-01
MO Center= 4.3D-01, -3.8D-02, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 18.886941 13 C s 159 -8.900772 6 C s
130 8.626339 5 C s 337 -5.637206 16 N py
289 5.573356 13 C pz 160 -5.423873 6 C px
288 -4.636418 13 C py 188 4.537445 7 N s
335 -4.291868 16 N s 207 -4.170588 8 H s
Vector 102 Occ=0.000000D+00 E= 2.692571D-01
MO Center= 5.5D-01, 6.6D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.583557 13 C s 237 -15.296564 10 N s
335 11.047131 16 N s 14 8.248026 1 N s
43 -7.018922 2 N s 159 -6.389429 6 C s
289 5.507008 13 C pz 16 -4.909264 1 N py
305 -4.412183 14 H s 160 -4.261780 6 C px
Vector 103 Occ=0.000000D+00 E= 2.793144D-01
MO Center= 5.8D-01, 2.3D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.062504 16 N s 289 -4.753048 13 C pz
238 -4.142670 10 N px 315 -3.901212 15 H s
159 -3.558317 6 C s 288 2.782399 13 C py
314 -2.781286 15 H s 337 2.765863 16 N py
161 2.736716 6 C py 43 2.608144 2 N s
Vector 104 Occ=0.000000D+00 E= 2.816771D-01
MO Center= 4.6D-01, 1.5D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 20.717631 10 N s 130 -17.559234 5 C s
335 -14.628341 16 N s 160 8.623203 6 C px
133 -7.487448 5 C pz 289 6.665935 13 C pz
207 6.043588 8 H s 305 -5.237521 14 H s
336 4.929462 16 N px 315 4.759268 15 H s
Vector 105 Occ=0.000000D+00 E= 2.845583D-01
MO Center= -3.4D-01, 4.9D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 17.866813 13 C s 130 -10.793859 5 C s
191 8.103242 7 N pz 159 -6.115978 6 C s
239 -6.097989 10 N py 422 6.024996 19 O s
289 -5.811946 13 C pz 315 -5.710132 15 H s
188 -5.349273 7 N s 16 -3.965156 1 N py
Vector 106 Occ=0.000000D+00 E= 2.937741D-01
MO Center= -4.1D-01, 2.1D-02, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.620158 2 N s 130 -18.852886 5 C s
335 13.155254 16 N s 14 -10.173769 1 N s
16 9.296681 1 N py 286 -8.272616 13 C s
131 8.101611 5 C px 15 7.795749 1 N px
132 -7.634380 5 C py 240 -6.818072 10 N pz
Vector 107 Occ=0.000000D+00 E= 2.955312D-01
MO Center= -3.2D-01, -3.9D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -19.876339 13 C s 43 -18.714943 2 N s
14 18.290736 1 N s 335 14.348714 16 N s
130 13.529109 5 C s 237 -12.499652 10 N s
239 8.526761 10 N py 101 5.524975 4 O s
132 5.489598 5 C py 44 -4.719651 2 N px
Vector 108 Occ=0.000000D+00 E= 3.009165D-01
MO Center= 1.2D-02, 1.9D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 34.627125 16 N s 237 -30.002799 10 N s
159 -17.390549 6 C s 188 12.326730 7 N s
286 12.303909 13 C s 43 12.111920 2 N s
240 -9.587959 10 N pz 130 -7.341162 5 C s
338 -6.609710 16 N pz 336 -6.269806 16 N px
Vector 109 Occ=0.000000D+00 E= 3.096532D-01
MO Center= 3.0D-01, 3.4D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.499640 2 N s 14 -19.743136 1 N s
188 -16.815777 7 N s 159 13.095641 6 C s
237 -12.004498 10 N s 130 10.270968 5 C s
16 8.016991 1 N py 239 7.892565 10 N py
337 -6.891996 16 N py 15 5.313187 1 N px
Vector 110 Occ=0.000000D+00 E= 3.127181D-01
MO Center= 3.0D-01, 3.4D-02, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 27.622727 16 N s 43 -25.103353 2 N s
130 -19.291342 5 C s 14 18.283778 1 N s
237 -9.207293 10 N s 240 -7.513584 10 N pz
16 -7.140512 1 N py 159 6.926641 6 C s
46 -6.532145 2 N pz 45 -6.437624 2 N py
Vector 111 Occ=0.000000D+00 E= 3.165521D-01
MO Center= 3.9D-02, -5.9D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.786470 7 N s 256 9.820348 11 H s
131 -9.514681 5 C px 266 -9.236110 12 H s
15 8.992230 1 N px 160 -8.707576 6 C px
159 -8.486117 6 C s 43 8.278308 2 N s
132 7.902016 5 C py 133 -6.587645 5 C pz
Vector 112 Occ=0.000000D+00 E= 3.177476D-01
MO Center= 1.8D-01, 8.1D-02, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.975323 2 N s 14 -8.558052 1 N s
289 7.111588 13 C pz 133 6.037026 5 C pz
16 5.752515 1 N py 72 -5.710345 3 O s
126 -5.620039 5 C s 266 5.443068 12 H s
46 5.058945 2 N pz 159 -4.549259 6 C s
Vector 113 Occ=0.000000D+00 E= 3.235249D-01
MO Center= 3.1D-01, -8.2D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.703401 2 N s 335 19.443151 16 N s
237 -14.903009 10 N s 14 -12.031280 1 N s
286 -8.281338 13 C s 45 6.587231 2 N py
336 -6.198134 16 N px 44 6.130570 2 N px
16 5.698935 1 N py 188 5.486454 7 N s
Vector 114 Occ=0.000000D+00 E= 3.306795D-01
MO Center= 3.7D-01, -4.9D-02, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 15.817922 16 N s 237 -12.358178 10 N s
43 -8.421596 2 N s 289 8.358249 13 C pz
240 -8.222754 10 N pz 14 6.453946 1 N s
315 6.182699 15 H s 131 -6.144982 5 C px
266 -5.472213 12 H s 188 5.230946 7 N s
Vector 115 Occ=0.000000D+00 E= 3.341647D-01
MO Center= 1.3D-01, -4.0D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.249671 16 N s 43 14.540483 2 N s
14 -11.912168 1 N s 159 -10.874588 6 C s
160 -8.102907 6 C px 237 -7.764131 10 N s
238 -6.979969 10 N px 188 -6.779180 7 N s
45 5.866282 2 N py 393 -5.423961 18 O s
Vector 116 Occ=0.000000D+00 E= 3.401059D-01
MO Center= 1.6D-01, -2.2D-01, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.222811 1 N s 188 -13.900393 7 N s
43 -12.497775 2 N s 422 11.545950 19 O s
335 11.229660 16 N s 286 -7.804593 13 C s
130 7.616984 5 C s 191 6.029903 7 N pz
131 -5.851774 5 C px 237 -5.617129 10 N s
Vector 117 Occ=0.000000D+00 E= 3.430369D-01
MO Center= -2.1D-01, -1.1D-01, 1.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.459262 7 N s 335 -7.129500 16 N s
159 -6.638086 6 C s 338 6.558606 16 N pz
238 4.945920 10 N px 286 -4.534348 13 C s
155 -4.304873 6 C s 132 4.162034 5 C py
43 3.897674 2 N s 46 -3.873368 2 N pz
Vector 118 Occ=0.000000D+00 E= 3.476274D-01
MO Center= -1.3D-01, 9.0D-02, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.998934 6 C s 188 -14.439583 7 N s
43 13.799339 2 N s 14 -10.711327 1 N s
16 8.813487 1 N py 286 6.323599 13 C s
237 -6.108697 10 N s 337 6.131094 16 N py
162 -5.022040 6 C pz 239 -4.786959 10 N py
Vector 119 Occ=0.000000D+00 E= 3.522208D-01
MO Center= -4.1D-01, -8.2D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.788419 2 N s 159 -14.555297 6 C s
16 8.550546 1 N py 101 -7.405064 4 O s
337 6.572616 16 N py 393 -5.902236 18 O s
17 5.616647 1 N pz 162 5.236776 6 C pz
188 4.884821 7 N s 44 4.041363 2 N px
Vector 120 Occ=0.000000D+00 E= 3.598619D-01
MO Center= -6.2D-01, -2.6D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.348397 6 C s 188 -22.686592 7 N s
130 -19.906303 5 C s 43 -16.857011 2 N s
237 13.403428 10 N s 286 9.154881 13 C s
289 -8.418863 13 C pz 72 8.183914 3 O s
126 -8.106752 5 C s 239 -7.707734 10 N py
Vector 121 Occ=0.000000D+00 E= 3.645627D-01
MO Center= 5.4D-01, 2.5D-02, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.988653 5 C s 159 -10.449148 6 C s
237 -8.488143 10 N s 43 -7.809746 2 N s
155 -6.135494 6 C s 133 5.983247 5 C pz
364 5.684487 17 O s 14 5.420227 1 N s
217 5.160292 9 H s 335 -5.023048 16 N s
Vector 122 Occ=0.000000D+00 E= 3.732100D-01
MO Center= 7.6D-01, 9.2D-02, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 25.985759 10 N s 335 -21.122602 16 N s
130 13.551871 5 C s 188 -11.512722 7 N s
338 10.726943 16 N pz 43 -8.853535 2 N s
336 8.307205 16 N px 240 7.112908 10 N pz
238 6.520079 10 N px 159 6.088821 6 C s
Vector 123 Occ=0.000000D+00 E= 3.793671D-01
MO Center= 4.5D-02, 4.6D-01, 6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.881704 7 N s 14 -20.299575 1 N s
237 14.671454 10 N s 335 -12.941306 16 N s
43 12.597677 2 N s 422 -12.522959 19 O s
282 -10.278409 13 C s 191 -7.987309 7 N pz
190 -7.358154 7 N py 336 6.857077 16 N px
Vector 124 Occ=0.000000D+00 E= 3.916046D-01
MO Center= 8.1D-02, -7.5D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.951557 1 N s 43 -27.896299 2 N s
130 -18.664717 5 C s 286 15.985332 13 C s
16 -12.364457 1 N py 364 -11.407888 17 O s
45 -10.792888 2 N py 335 10.335439 16 N s
237 9.106590 10 N s 15 -7.588212 1 N px
Vector 125 Occ=0.000000D+00 E= 4.020853D-01
MO Center= -4.1D-02, -6.9D-01, -8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.435207 2 N s 101 -14.244366 4 O s
237 13.846689 10 N s 130 -9.422315 5 C s
14 -9.315083 1 N s 44 8.304901 2 N px
46 -7.296956 2 N pz 335 -6.982017 16 N s
337 -6.264132 16 N py 15 -5.973217 1 N px
Vector 126 Occ=0.000000D+00 E= 4.089648D-01
MO Center= -1.0D-01, -3.4D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.743208 6 C s 43 -16.006825 2 N s
286 -15.922487 13 C s 188 -11.536911 7 N s
130 8.949034 5 C s 155 8.632608 6 C s
422 8.486245 19 O s 72 6.735906 3 O s
16 -6.283812 1 N py 17 -5.776484 1 N pz
Vector 127 Occ=0.000000D+00 E= 4.228956D-01
MO Center= 3.1D-01, -4.9D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.514323 2 N s 237 -26.146971 10 N s
335 20.961630 16 N s 14 -18.221972 1 N s
15 10.471008 1 N px 45 9.569537 2 N py
16 7.896323 1 N py 336 -7.460401 16 N px
422 -7.145008 19 O s 72 -6.834862 3 O s
Vector 128 Occ=0.000000D+00 E= 4.236334D-01
MO Center= -4.3D-01, 1.4D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.129163 2 N s 14 -28.662794 1 N s
335 -25.718232 16 N s 130 -16.045051 5 C s
237 16.066226 10 N s 286 15.489649 13 C s
422 14.321691 19 O s 15 13.077664 1 N px
159 -11.289451 6 C s 16 11.194389 1 N py
Vector 129 Occ=0.000000D+00 E= 4.348214D-01
MO Center= -2.6D-01, 1.7D-01, 4.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.446759 7 N s 335 -26.706418 16 N s
422 -22.874332 19 O s 364 12.512258 17 O s
14 11.631615 1 N s 238 9.783030 10 N px
190 -8.469184 7 N py 191 -7.554473 7 N pz
337 7.505204 16 N py 72 7.419947 3 O s
Vector 130 Occ=0.000000D+00 E= 4.539284D-01
MO Center= 1.1D-01, 8.9D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -10.822818 19 O s 188 10.497774 7 N s
393 10.326815 18 O s 282 -7.769659 13 C s
159 6.882519 6 C s 286 -6.726470 13 C s
335 -6.756774 16 N s 337 -6.670575 16 N py
364 -6.433209 17 O s 43 -6.014949 2 N s
Vector 131 Occ=0.000000D+00 E= 4.693470D-01
MO Center= -7.8D-01, -9.5D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.444212 3 O s 101 -17.016938 4 O s
188 -14.184769 7 N s 46 -11.968828 2 N pz
44 11.830228 2 N px 422 11.273937 19 O s
130 8.239700 5 C s 393 -7.475836 18 O s
237 -7.407295 10 N s 335 7.151084 16 N s
Vector 132 Occ=0.000000D+00 E= 4.743243D-01
MO Center= 1.0D+00, -1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 18.168581 17 O s 393 -18.173782 18 O s
337 16.677180 16 N py 101 10.848389 4 O s
286 -9.739426 13 C s 72 -9.509312 3 O s
130 9.488596 5 C s 188 -6.585069 7 N s
422 6.095679 19 O s 44 -5.616915 2 N px
Vector 133 Occ=0.000000D+00 E= 4.948615D-01
MO Center= -1.5D-01, 5.5D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.198600 16 N s 286 -11.554466 13 C s
422 7.752295 19 O s 43 7.284657 2 N s
237 -6.961389 10 N s 282 -5.665132 13 C s
240 -4.911246 10 N pz 364 -4.727817 17 O s
101 -4.673441 4 O s 233 4.655473 10 N s
Vector 134 Occ=0.000000D+00 E= 5.084176D-01
MO Center= -2.2D-01, 5.7D-01, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.430049 6 C s 155 14.278156 6 C s
286 -11.089818 13 C s 188 -7.791564 7 N s
126 6.705391 5 C s 10 -6.632605 1 N s
14 -5.564677 1 N s 422 5.560324 19 O s
184 -4.521841 7 N s 335 3.809728 16 N s
center of mass
--------------
x = 0.04501180 y = -0.06217969 z = 0.01634387
moments of inertia (a.u.)
------------------
1922.782368789298 -629.563843595856 -428.377355564784
-629.563843595856 2318.830379611061 -147.760805675480
-428.377355564784 -147.760805675480 3390.047907113207
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.635928 -1.159366 -1.159366 1.682804
1 0 1 0 1.692273 1.224893 1.224893 -0.757512
1 0 0 1 -0.441297 -0.197072 -0.197072 -0.047154
2 2 0 0 -62.083129 -516.785855 -516.785855 971.488582
2 1 1 0 -7.993487 -157.440589 -157.440589 306.887691
2 1 0 1 -3.959389 -107.718069 -107.718069 211.476750
2 0 2 0 -60.583863 -420.301004 -420.301004 780.018145
2 0 1 1 -3.438457 -37.421082 -37.421082 71.403707
2 0 0 2 -55.872440 -144.329875 -144.329875 232.787310
Line search:
step= 1.00 grad=-5.2D-05 hess= 8.3D-06 energy= -768.367696 mode=downhill
new step= 3.12 predicted energy= -768.367734
--------
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 N 7.0000 -0.49620115 -0.83528371 0.19337960
2 N 7.0000 -1.29566342 -1.89951469 -0.19458766
3 O 8.0000 -2.34796108 -2.06734386 0.40652723
4 O 8.0000 -0.84729770 -2.61858295 -1.07826675
5 C 6.0000 0.60255956 -0.51325167 -0.74472226
6 C 6.0000 -1.16489918 0.32159591 0.82011378
7 N 7.0000 -1.10238005 1.50378907 -0.02185481
8 H 1.0000 -2.19169213 0.04311381 1.02324079
9 H 1.0000 -0.66635731 0.56241937 1.75811178
10 N 7.0000 1.19585288 0.73998813 -0.33892502
11 H 1.0000 1.34847211 -1.29628046 -0.72408294
12 H 1.0000 0.21409284 -0.38553331 -1.75375304
13 C 6.0000 0.28048464 1.89839748 -0.28633175
14 H 1.0000 0.62973614 2.55631266 0.50223466
15 H 1.0000 0.30414094 2.42431953 -1.23610883
16 N 7.0000 2.19362226 0.66821299 0.65755309
17 O 8.0000 2.67646406 -0.42394260 0.88842034
18 O 8.0000 2.53169824 1.72450713 1.16378012
19 O 8.0000 -1.72669065 1.17289708 -1.28030842
20 H 1.0000 -2.51524818 1.72539229 -1.28977013
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 920.2021616317
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.2456200864 -1.1133978579 -0.2184381226
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 22617.4
Time prior to 1st pass: 22617.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3668906055 -1.69D+03 2.64D-04 4.62D-03 22809.6
d= 0,ls=0.0,diis 2 -768.3676808595 -7.90D-04 6.34D-05 1.25D-04 23001.8
d= 0,ls=0.0,diis 3 -768.3676519252 2.89D-05 3.53D-05 4.94D-04 23193.9
d= 0,ls=0.0,diis 4 -768.3676969335 -4.50D-05 1.23D-05 1.97D-05 23386.1
d= 0,ls=0.0,diis 5 -768.3676983813 -1.45D-06 7.65D-06 4.36D-06 23578.2
d= 0,ls=0.0,diis 6 -768.3676987856 -4.04D-07 6.55D-06 3.09D-07 23770.4
Total DFT energy = -768.367698785574
One electron energy = -2876.467432191126
Coulomb energy = 1284.227290981921
Exchange-Corr. energy = -96.329719208113
Nuclear repulsion energy = 920.202161631745
Numeric. integr. density = 100.000054944723
Total iterative time = 1152.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028218D+01
MO Center= -1.2D+00, 3.2D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565315 6 C s 147 0.452767 6 C s
Vector 14 Occ=2.000000D+00 E=-1.280434D+00
MO Center= 2.3D+00, 6.5D-01, 7.8D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404158 16 N s 356 0.253947 17 O s
385 0.251455 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265740D+00
MO Center= -1.4D+00, -2.0D+00, -2.4D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407341 2 N s 93 0.249895 4 O s
64 0.248130 3 O s
Vector 16 Occ=2.000000D+00 E=-1.122136D+00
MO Center= -1.4D+00, 1.2D+00, -7.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422804 19 O s 180 0.287569 7 N s
418 0.283258 19 O s
Vector 17 Occ=2.000000D+00 E=-1.099434D+00
MO Center= 2.4D+00, 6.7D-01, 8.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.352735 18 O s 356 0.348669 17 O s
389 -0.251172 18 O s 360 0.249659 17 O s
329 -0.215828 16 N py 325 -0.153237 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083422D+00
MO Center= -1.5D+00, -2.1D+00, -2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.355116 3 O s 93 -0.346162 4 O s
68 0.255461 3 O s 97 -0.250510 4 O s
36 -0.151716 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035862D+00
MO Center= 2.4D-01, 2.0D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.310896 10 N s 6 0.240157 1 N s
414 -0.187299 19 O s 122 0.163551 5 C s
233 0.154574 10 N s
Vector 20 Occ=2.000000D+00 E=-9.810963D-01
MO Center= 3.8D-02, -3.1D-01, 3.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.351757 1 N s 229 -0.290822 10 N s
Vector 21 Occ=2.000000D+00 E=-9.107207D-01
MO Center= -8.0D-01, 1.0D+00, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.336019 7 N s 414 -0.258465 19 O s
418 -0.198000 19 O s 151 0.170651 6 C s
278 0.166678 13 C s 184 0.157512 7 N s
Vector 22 Occ=2.000000D+00 E=-7.913436D-01
MO Center= 7.3D-01, -3.9D-02, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.328566 5 C s 327 -0.193278 16 N s
Vector 23 Occ=2.000000D+00 E=-7.863880D-01
MO Center= -3.7D-01, 4.6D-01, 5.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.308313 13 C s 151 -0.273845 6 C s
35 0.155814 2 N s
Vector 24 Occ=2.000000D+00 E=-7.149405D-01
MO Center= -1.8D-01, 5.2D-01, -6.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261161 7 N s 151 -0.185568 6 C s
278 -0.175255 13 C s
Vector 25 Occ=2.000000D+00 E=-6.611783D-01
MO Center= 9.1D-03, -5.8D-02, 2.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206801 2 N s 229 0.187002 10 N s
6 -0.182071 1 N s 327 -0.170972 16 N s
64 -0.154688 3 O s
Vector 26 Occ=2.000000D+00 E=-6.166831D-01
MO Center= -3.1D-01, 6.2D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.161767 5 C s
Vector 27 Occ=2.000000D+00 E=-6.037081D-01
MO Center= 1.0D+00, 2.4D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.165678 16 N px 327 0.162211 16 N s
360 -0.161538 17 O s 385 -0.159284 18 O s
389 -0.158895 18 O s
Vector 28 Occ=2.000000D+00 E=-6.010426D-01
MO Center= 8.1D-01, -5.5D-02, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.184521 17 O s 389 0.181369 18 O s
330 -0.171975 16 N pz 356 0.171638 17 O s
97 0.160880 4 O s 35 -0.159648 2 N s
327 -0.159254 16 N s 385 0.158487 18 O s
Vector 29 Occ=2.000000D+00 E=-5.849071D-01
MO Center= -1.2D-01, -1.1D-01, 5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.136082 1 N pz
Vector 30 Occ=2.000000D+00 E=-5.792733D-01
MO Center= -3.2D-01, -1.2D+00, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.172455 4 O s 93 0.163740 4 O s
68 0.158560 3 O s 38 0.157694 2 N pz
36 0.154964 2 N px 330 0.151448 16 N pz
Vector 31 Occ=2.000000D+00 E=-5.692295D-01
MO Center= 4.9D-01, -1.1D-01, 2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.155170 16 N px
Vector 32 Occ=2.000000D+00 E=-5.573464D-01
MO Center= -9.9D-02, 1.9D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.139400 2 N py 237 0.130890 10 N s
415 -0.129095 19 O px
Vector 33 Occ=2.000000D+00 E=-5.419858D-01
MO Center= 4.8D-01, -4.2D-01, 2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.184848 17 O s 329 0.176178 16 N py
389 -0.170541 18 O s 97 0.166087 4 O s
Vector 34 Occ=2.000000D+00 E=-5.278780D-01
MO Center= -4.7D-01, -6.6D-01, 6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.179598 3 O s 38 0.166791 2 N pz
97 0.163067 4 O s 65 0.159387 3 O px
Vector 35 Occ=2.000000D+00 E=-5.113379D-01
MO Center= -8.1D-01, 8.0D-01, -5.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181764 19 O s 414 0.157540 19 O s
181 0.150419 7 N px
Vector 36 Occ=2.000000D+00 E=-4.869252D-01
MO Center= -5.5D-01, -1.6D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.174585 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.744078D-01
MO Center= -5.2D-02, 5.9D-01, -5.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.167853 19 O py 123 0.157142 5 C px
Vector 38 Occ=2.000000D+00 E=-4.613640D-01
MO Center= -1.1D-01, 1.3D+00, -4.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.207635 13 C pz 313 -0.177220 15 H s
285 0.158526 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.550184D-01
MO Center= 2.0D-01, 6.9D-02, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.164809 5 C py 254 -0.161269 11 H s
Vector 40 Occ=2.000000D+00 E=-4.447517D-01
MO Center= -7.8D-01, 5.6D-01, 3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.209647 6 C px 205 -0.182167 8 H s
156 0.164971 6 C px 148 0.150291 6 C px
Vector 41 Occ=2.000000D+00 E=-3.763268D-01
MO Center= 5.4D-01, 1.4D-01, 8.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.172222 17 O pz 229 0.170059 10 N s
363 0.151933 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.585521D-01
MO Center= 8.5D-01, -3.5D-01, 3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.221730 10 N s 14 -0.175488 1 N s
386 0.167670 18 O px 357 0.158652 17 O px
390 0.152434 18 O px
Vector 43 Occ=2.000000D+00 E=-3.538597D-01
MO Center= -1.2D+00, 1.0D+00, -8.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.276048 19 O py 420 0.264994 19 O py
415 0.206335 19 O px 419 0.193417 19 O px
412 0.191465 19 O py 417 -0.181107 19 O pz
421 -0.173815 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.474793D-01
MO Center= 2.3D+00, 6.0D-01, 8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 0.247393 18 O pz 359 -0.228448 17 O pz
392 0.223675 18 O pz 43 -0.208444 2 N s
363 -0.205284 17 O pz 357 0.197764 17 O px
237 0.188671 10 N s 361 0.180001 17 O px
384 0.170105 18 O pz 386 -0.169527 18 O px
Vector 45 Occ=2.000000D+00 E=-3.341390D-01
MO Center= -1.1D+00, -1.9D+00, -2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.202205 4 O pz 66 0.196355 3 O py
67 -0.188945 3 O pz 100 0.181008 4 O pz
70 0.178925 3 O py 94 0.177703 4 O px
71 -0.168170 3 O pz 335 0.167150 16 N s
98 0.160592 4 O px 159 0.160785 6 C s
Vector 46 Occ=2.000000D+00 E=-3.322793D-01
MO Center= -2.0D-01, -5.7D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.182056 18 O px 95 0.178161 4 O py
390 -0.174776 18 O px 99 0.154308 4 O py
126 0.152910 5 C s
Vector 47 Occ=2.000000D+00 E=-3.229750D-01
MO Center= 1.5D+00, 2.4D-01, 6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.179706 17 O px 357 0.176930 17 O px
359 0.176853 17 O pz 363 0.170992 17 O pz
387 0.170691 18 O py 358 0.159140 17 O py
237 0.152478 10 N s
Vector 48 Occ=2.000000D+00 E=-3.176040D-01
MO Center= -7.4D-01, -1.4D+00, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.235691 4 O px 66 0.224391 3 O py
70 0.215556 3 O py 98 -0.211829 4 O px
237 0.179269 10 N s 90 -0.164544 4 O px
62 0.154479 3 O py
Vector 49 Occ=2.000000D+00 E=-3.078830D-01
MO Center= -4.4D-01, -7.9D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.213256 1 N pz 13 0.178386 1 N pz
67 -0.176973 3 O pz 335 0.166491 16 N s
71 -0.159063 3 O pz 236 0.154214 10 N pz
237 -0.154082 10 N s
Vector 50 Occ=2.000000D+00 E=-2.880028D-01
MO Center= -6.7D-01, 6.6D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.244133 7 N py 182 0.236200 7 N py
185 -0.168983 7 N px 178 0.161507 7 N py
Vector 51 Occ=0.000000D+00 E=-8.611107D-02
MO Center= 2.2D+00, 6.5D-01, 6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.480385 6 C s 334 0.332119 16 N pz
332 -0.296736 16 N px 330 0.282239 16 N pz
328 -0.249401 16 N px 286 -0.248053 13 C s
363 -0.206633 17 O pz 392 -0.196418 18 O pz
390 0.190347 18 O px 217 -0.189066 9 H s
Vector 52 Occ=0.000000D+00 E=-7.345155D-02
MO Center= -1.3D+00, -1.9D+00, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.571456 5 C s 159 -0.519460 6 C s
43 0.449603 2 N s 237 -0.312981 10 N s
42 -0.303424 2 N pz 16 0.263637 1 N py
38 -0.262134 2 N pz 286 0.254651 13 C s
41 0.240992 2 N py 40 -0.223465 2 N px
Vector 53 Occ=0.000000D+00 E=-3.109359D-02
MO Center= -2.0D+00, 1.9D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.930374 13 C s 159 2.362205 6 C s
441 -0.892104 20 H s 43 -0.797781 2 N s
207 -0.710765 8 H s 315 -0.705044 15 H s
335 -0.668119 16 N s 305 -0.549171 14 H s
188 -0.542403 7 N s 217 -0.515315 9 H s
Vector 54 Occ=0.000000D+00 E=-4.698698D-03
MO Center= -2.8D-01, 1.5D+00, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.290371 13 C s 217 -1.999018 9 H s
159 1.410785 6 C s 305 -1.392082 14 H s
256 -1.124678 11 H s 237 -1.011010 10 N s
441 0.959925 20 H s 14 -0.876673 1 N s
315 -0.872726 15 H s 130 0.729223 5 C s
Vector 55 Occ=0.000000D+00 E=-1.290844D-03
MO Center= 1.3D-01, 1.5D+00, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.422064 6 C s 130 -3.670942 5 C s
315 3.282564 15 H s 286 -3.200945 13 C s
266 1.820252 12 H s 289 1.733303 13 C pz
217 -1.619477 9 H s 207 -1.069448 8 H s
305 -1.065927 14 H s 131 0.872848 5 C px
Vector 56 Occ=0.000000D+00 E= 8.446331D-03
MO Center= 2.5D-01, 9.9D-01, -9.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.853555 5 C s 286 -6.222354 13 C s
266 -2.402595 12 H s 315 1.791168 15 H s
305 1.747622 14 H s 256 -1.559549 11 H s
14 -1.503954 1 N s 126 1.405394 5 C s
239 1.106602 10 N py 207 -1.024885 8 H s
Vector 57 Occ=0.000000D+00 E= 1.771692D-02
MO Center= -1.7D+00, 7.2D-01, 8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.848438 8 H s 159 -2.077433 6 C s
160 1.679778 6 C px 188 -1.665327 7 N s
217 -1.545545 9 H s 161 1.471615 6 C py
130 1.251416 5 C s 335 -1.052296 16 N s
256 -1.023614 11 H s 286 0.872131 13 C s
Vector 58 Occ=0.000000D+00 E= 2.708363D-02
MO Center= 4.2D-01, 5.4D-02, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.088104 6 C s 256 3.595780 11 H s
188 -3.259684 7 N s 217 -3.053149 9 H s
130 -2.915342 5 C s 315 -2.243316 15 H s
266 -2.157644 12 H s 305 2.158324 14 H s
286 -2.092954 13 C s 160 1.883382 6 C px
Vector 59 Occ=0.000000D+00 E= 3.169459D-02
MO Center= -5.5D-01, 1.8D-02, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.180521 13 C s 207 -3.877575 8 H s
256 -3.356534 11 H s 160 -2.952821 6 C px
266 2.857239 12 H s 130 -2.382942 5 C s
131 2.393334 5 C px 288 -2.310586 13 C py
217 2.261345 9 H s 188 -1.973301 7 N s
Vector 60 Occ=0.000000D+00 E= 3.790940D-02
MO Center= 2.7D-01, 1.1D+00, -6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.185254 5 C s 266 -5.143102 12 H s
305 -5.079389 14 H s 315 4.003902 15 H s
159 -3.866913 6 C s 289 3.550876 13 C pz
256 3.379920 11 H s 132 2.940219 5 C py
131 -2.678490 5 C px 286 2.544037 13 C s
Vector 61 Occ=0.000000D+00 E= 4.087765D-02
MO Center= 8.8D-01, 1.2D+00, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.356961 6 C s 286 -4.002304 13 C s
305 2.444502 14 H s 160 2.132470 6 C px
217 -2.049303 9 H s 287 1.953536 13 C px
289 -1.959007 13 C pz 207 1.913535 8 H s
43 -1.773774 2 N s 256 -1.348584 11 H s
Vector 62 Occ=0.000000D+00 E= 5.461270D-02
MO Center= -5.3D-01, -1.5D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.615053 6 C s 188 -4.002334 7 N s
286 3.280415 13 C s 162 -2.394743 6 C pz
256 -2.049397 11 H s 43 -2.013639 2 N s
160 1.805252 6 C px 14 -1.701398 1 N s
130 1.413343 5 C s 315 -1.349666 15 H s
Vector 63 Occ=0.000000D+00 E= 6.916721D-02
MO Center= -2.7D-01, 5.6D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.182457 6 C s 130 4.307288 5 C s
266 -4.177145 12 H s 188 -3.271884 7 N s
14 -2.768707 1 N s 162 -2.757539 6 C pz
133 -2.368117 5 C pz 132 1.907657 5 C py
217 1.806949 9 H s 72 1.398288 3 O s
Vector 64 Occ=0.000000D+00 E= 7.295117D-02
MO Center= -6.5D-01, 1.5D+00, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.115511 10 N s 130 -4.494657 5 C s
286 -4.280997 13 C s 217 4.077342 9 H s
315 -3.731389 15 H s 14 3.536318 1 N s
289 -3.489317 13 C pz 305 3.210753 14 H s
422 2.875558 19 O s 159 -2.440913 6 C s
Vector 65 Occ=0.000000D+00 E= 8.439770D-02
MO Center= -4.1D-01, 4.0D-01, 4.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.205552 5 C s 207 -4.983454 8 H s
237 -4.503062 10 N s 160 -4.139379 6 C px
131 -3.878808 5 C px 188 -2.908898 7 N s
159 2.772900 6 C s 287 2.563640 13 C px
286 2.537410 13 C s 266 -2.339408 12 H s
Vector 66 Occ=0.000000D+00 E= 8.918273D-02
MO Center= -4.0D-01, 3.4D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.937133 5 C s 159 -13.075891 6 C s
160 -5.452672 6 C px 43 4.724668 2 N s
207 -4.014131 8 H s 133 3.510988 5 C pz
217 3.039179 9 H s 14 -2.726407 1 N s
132 2.539012 5 C py 162 2.528363 6 C pz
Vector 67 Occ=0.000000D+00 E= 9.037058D-02
MO Center= 1.1D-01, 8.9D-01, 1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.651637 13 C s 159 9.021769 6 C s
237 -7.148746 10 N s 315 -6.048727 15 H s
188 -5.966030 7 N s 217 -4.995060 9 H s
160 4.332900 6 C px 14 -4.043748 1 N s
289 -3.374665 13 C pz 305 2.950370 14 H s
Vector 68 Occ=0.000000D+00 E= 9.637886D-02
MO Center= 1.2D-01, -4.3D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.282466 6 C s 130 -8.318002 5 C s
335 7.710304 16 N s 131 5.017147 5 C px
43 4.811612 2 N s 256 -4.819452 11 H s
207 -4.454349 8 H s 237 -3.912549 10 N s
305 -3.682506 14 H s 132 -3.597558 5 C py
Vector 69 Occ=0.000000D+00 E= 9.886247D-02
MO Center= 3.9D-01, 7.2D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.007316 6 C s 188 -6.089579 7 N s
266 5.863418 12 H s 286 -4.772496 13 C s
288 4.287518 13 C py 305 -4.103339 14 H s
237 3.470383 10 N s 43 -3.388642 2 N s
160 3.352553 6 C px 217 -3.137953 9 H s
Vector 70 Occ=0.000000D+00 E= 1.024254D-01
MO Center= -3.1D-01, -6.6D-01, -5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.675772 1 N s 132 5.116593 5 C py
188 -4.355521 7 N s 159 -4.263233 6 C s
256 4.272949 11 H s 335 -4.187759 16 N s
130 3.975360 5 C s 44 -3.406261 2 N px
45 -3.354254 2 N py 72 -3.216435 3 O s
Vector 71 Occ=0.000000D+00 E= 1.054818D-01
MO Center= 4.8D-01, 1.2D+00, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 25.179139 13 C s 130 -17.337209 5 C s
14 7.396231 1 N s 132 -4.915701 5 C py
159 -4.882114 6 C s 315 -4.503681 15 H s
288 -4.365401 13 C py 239 -4.060893 10 N py
188 -3.990174 7 N s 237 3.888303 10 N s
Vector 72 Occ=0.000000D+00 E= 1.115801D-01
MO Center= -8.1D-01, 1.1D+00, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.160889 6 C s 286 -12.530228 13 C s
237 11.994886 10 N s 130 -11.830585 5 C s
43 -8.472958 2 N s 14 5.437100 1 N s
162 -5.388797 6 C pz 335 -4.964876 16 N s
133 -3.794947 5 C pz 16 -3.762380 1 N py
Vector 73 Occ=0.000000D+00 E= 1.142647D-01
MO Center= -1.3D-01, 7.9D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.974973 6 C s 217 -8.454337 9 H s
14 -6.060501 1 N s 237 5.485185 10 N s
43 5.044748 2 N s 162 4.410345 6 C pz
266 -3.582510 12 H s 188 3.301683 7 N s
131 -3.076221 5 C px 335 -2.799198 16 N s
Vector 74 Occ=0.000000D+00 E= 1.178145D-01
MO Center= 1.1D+00, 3.2D-01, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.093012 5 C s 286 -6.874428 13 C s
256 -6.391207 11 H s 133 4.176933 5 C pz
43 4.127645 2 N s 337 3.850639 16 N py
159 -3.669436 6 C s 393 -3.604337 18 O s
305 3.345222 14 H s 14 -3.257289 1 N s
Vector 75 Occ=0.000000D+00 E= 1.211666D-01
MO Center= -9.9D-01, 2.4D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 6.461564 8 H s 160 5.798352 6 C px
217 -5.245929 9 H s 130 -4.997848 5 C s
188 -4.366989 7 N s 286 -3.896269 13 C s
315 2.875406 15 H s 72 2.260430 3 O s
189 -2.002679 7 N px 422 1.924858 19 O s
Vector 76 Occ=0.000000D+00 E= 1.223418D-01
MO Center= -2.4D-01, 9.9D-02, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.241593 5 C s 286 -6.074341 13 C s
266 -5.973272 12 H s 43 -5.389484 2 N s
207 5.025198 8 H s 160 4.298288 6 C px
288 4.183299 13 C py 289 -3.773329 13 C pz
159 -3.547809 6 C s 15 -3.323999 1 N px
Vector 77 Occ=0.000000D+00 E= 1.293729D-01
MO Center= -5.8D-01, 5.3D-03, 9.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.913523 6 C s 130 -9.868094 5 C s
160 8.055790 6 C px 237 7.427180 10 N s
286 -6.381917 13 C s 207 6.345836 8 H s
289 -6.014157 13 C pz 335 -5.752422 16 N s
266 4.493741 12 H s 315 -4.509635 15 H s
Vector 78 Occ=0.000000D+00 E= 1.309436D-01
MO Center= -2.5D-01, 3.2D-01, -8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.047463 6 C s 130 -8.814246 5 C s
188 -7.835992 7 N s 315 -7.429380 15 H s
266 7.288335 12 H s 289 -6.646790 13 C pz
305 5.710020 14 H s 133 4.276133 5 C pz
43 -4.168705 2 N s 131 3.422354 5 C px
Vector 79 Occ=0.000000D+00 E= 1.371263D-01
MO Center= 2.3D-01, -1.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -6.597400 11 H s 159 6.456106 6 C s
305 4.781685 14 H s 131 4.711756 5 C px
132 -4.367208 5 C py 188 -4.211069 7 N s
337 -3.877660 16 N py 126 3.531213 5 C s
364 -3.300219 17 O s 239 3.249405 10 N py
Vector 80 Occ=0.000000D+00 E= 1.420761D-01
MO Center= 4.4D-01, 1.8D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.546763 13 C s 159 -8.164840 6 C s
256 -5.787832 11 H s 132 -4.748964 5 C py
188 -4.175498 7 N s 305 -4.166349 14 H s
72 -4.093469 3 O s 335 -4.085376 16 N s
289 4.014135 13 C pz 364 -3.494521 17 O s
Vector 81 Occ=0.000000D+00 E= 1.521376D-01
MO Center= -3.8D-01, 4.2D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.379932 7 N s 159 -10.862200 6 C s
14 9.339675 1 N s 422 -7.687379 19 O s
237 -6.480214 10 N s 335 5.549543 16 N s
266 5.046567 12 H s 337 -4.779906 16 N py
364 -4.356181 17 O s 393 4.192733 18 O s
Vector 82 Occ=0.000000D+00 E= 1.622057D-01
MO Center= 1.3D-02, -8.2D-03, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.952525 2 N s 14 -11.433395 1 N s
159 -8.404078 6 C s 286 7.286542 13 C s
44 6.137389 2 N px 16 5.893948 1 N py
130 -4.654780 5 C s 101 -3.318024 4 O s
72 3.252347 3 O s 217 3.260594 9 H s
Vector 83 Occ=0.000000D+00 E= 1.673297D-01
MO Center= -1.8D-01, -4.7D-01, -4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.938798 2 N s 14 -11.374769 1 N s
46 7.205600 2 N pz 130 -6.878715 5 C s
45 6.380223 2 N py 132 -6.324177 5 C py
72 -6.154548 3 O s 101 5.753594 4 O s
16 4.670963 1 N py 15 4.241598 1 N px
Vector 84 Occ=0.000000D+00 E= 1.687223D-01
MO Center= 4.1D-01, 1.5D-02, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.504368 5 C s 159 -15.805532 6 C s
237 -11.467598 10 N s 335 10.763068 16 N s
337 6.376981 16 N py 393 -5.865861 18 O s
14 5.467616 1 N s 44 -5.424281 2 N px
72 -5.377935 3 O s 101 5.046208 4 O s
Vector 85 Occ=0.000000D+00 E= 1.766334D-01
MO Center= -6.7D-01, 4.8D-01, 3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.314555 5 C s 188 7.128270 7 N s
286 -6.548617 13 C s 43 5.355449 2 N s
335 -4.563599 16 N s 422 -4.530438 19 O s
16 2.969638 1 N py 189 2.905730 7 N px
14 -2.754060 1 N s 239 2.735801 10 N py
Vector 86 Occ=0.000000D+00 E= 1.774179D-01
MO Center= -6.1D-01, 1.3D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.726075 13 C s 188 -8.295798 7 N s
288 -6.025732 13 C py 159 -5.846597 6 C s
155 5.401377 6 C s 422 4.895028 19 O s
190 4.210614 7 N py 335 -4.112513 16 N s
130 -4.022573 5 C s 282 3.014812 13 C s
Vector 87 Occ=0.000000D+00 E= 1.866248D-01
MO Center= 1.5D-01, 3.9D-01, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.748545 10 N s 335 -10.293179 16 N s
188 7.208547 7 N s 286 -7.097645 13 C s
43 5.750049 2 N s 282 -4.796023 13 C s
14 -3.753338 1 N s 161 3.602692 6 C py
240 3.318599 10 N pz 191 -3.013117 7 N pz
Vector 88 Occ=0.000000D+00 E= 1.946274D-01
MO Center= 5.3D-01, 1.1D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.714936 2 N s 14 -9.164030 1 N s
188 8.463146 7 N s 130 8.241115 5 C s
238 6.021284 10 N px 286 -5.319109 13 C s
237 -4.623262 10 N s 126 4.164993 5 C s
217 -3.745695 9 H s 422 -3.591040 19 O s
Vector 89 Occ=0.000000D+00 E= 2.038938D-01
MO Center= 9.0D-01, 3.7D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.135557 6 C s 237 -8.774081 10 N s
130 7.928305 5 C s 335 7.863780 16 N s
43 -7.790385 2 N s 188 -6.465193 7 N s
266 -3.897458 12 H s 338 -3.682119 16 N pz
162 -3.377757 6 C pz 126 2.958130 5 C s
Vector 90 Occ=0.000000D+00 E= 2.069779D-01
MO Center= -3.7D-02, 5.1D-01, -8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 16.894756 13 C s 43 16.234370 2 N s
130 -12.659120 5 C s 159 -8.327057 6 C s
15 4.746130 1 N px 16 4.766566 1 N py
288 -4.572949 13 C py 337 -4.295852 16 N py
160 -3.748339 6 C px 393 3.415038 18 O s
Vector 91 Occ=0.000000D+00 E= 2.092535D-01
MO Center= 1.1D-01, -2.3D-02, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.441214 2 N s 131 4.873958 5 C px
188 4.839145 7 N s 337 4.227833 16 N py
289 -3.385641 13 C pz 393 -3.317165 18 O s
266 3.265030 12 H s 364 3.167669 17 O s
315 -3.017461 15 H s 256 -2.986316 11 H s
Vector 92 Occ=0.000000D+00 E= 2.210776D-01
MO Center= -2.1D-01, 9.6D-01, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.289982 16 N s 286 -9.206399 13 C s
159 -8.415110 6 C s 130 7.501759 5 C s
160 -6.413207 6 C px 14 -4.843053 1 N s
207 -4.822203 8 H s 337 4.781428 16 N py
188 4.231417 7 N s 393 -4.103050 18 O s
Vector 93 Occ=0.000000D+00 E= 2.229078D-01
MO Center= -4.1D-01, -3.2D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.670489 6 C s 130 6.597312 5 C s
335 -6.046275 16 N s 188 -5.370013 7 N s
15 -4.429247 1 N px 162 -4.424413 6 C pz
44 4.120940 2 N px 14 -4.002063 1 N s
133 3.769075 5 C pz 43 -3.515893 2 N s
Vector 94 Occ=0.000000D+00 E= 2.312975D-01
MO Center= -4.1D-01, 1.6D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.376310 2 N s 335 7.130179 16 N s
130 -5.014613 5 C s 237 -5.000916 10 N s
161 4.884959 6 C py 191 -4.361430 7 N pz
188 4.264834 7 N s 17 4.038397 1 N pz
131 -3.524459 5 C px 72 -3.503199 3 O s
Vector 95 Occ=0.000000D+00 E= 2.378604D-01
MO Center= 7.0D-02, 1.2D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.169880 6 C s 286 -16.754613 13 C s
160 9.192207 6 C px 43 -6.533904 2 N s
130 -6.114160 5 C s 16 -5.713559 1 N py
188 -4.617001 7 N s 289 -4.557957 13 C pz
131 4.340639 5 C px 162 -4.302471 6 C pz
Vector 96 Occ=0.000000D+00 E= 2.405975D-01
MO Center= -2.4D-01, 4.0D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.741961 6 C s 130 -11.510661 5 C s
335 -5.885419 16 N s 132 -5.850267 5 C py
237 4.537248 10 N s 43 -4.148739 2 N s
239 -3.769484 10 N py 189 3.570552 7 N px
287 3.476335 13 C px 190 3.318757 7 N py
Vector 97 Occ=0.000000D+00 E= 2.449204D-01
MO Center= -2.5D-01, -1.9D-01, -6.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.139016 5 C s 335 -11.368438 16 N s
14 -9.026567 1 N s 159 -8.512420 6 C s
131 -4.915708 5 C px 132 4.853437 5 C py
207 4.522513 8 H s 217 -4.134563 9 H s
133 3.781810 5 C pz 160 3.441609 6 C px
Vector 98 Occ=0.000000D+00 E= 2.524518D-01
MO Center= -1.1D-01, 1.8D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.266809 6 C s 130 31.216690 5 C s
160 -8.086629 6 C px 132 6.758068 5 C py
217 6.698306 9 H s 15 -6.393223 1 N px
188 6.285027 7 N s 14 5.752578 1 N s
155 -4.628453 6 C s 17 4.222956 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.580442D-01
MO Center= -2.5D-01, -3.0D-01, -2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.711985 16 N s 159 -8.123638 6 C s
188 -7.959432 7 N s 43 7.278179 2 N s
190 6.176599 7 N py 16 5.979989 1 N py
422 5.623047 19 O s 238 -5.311646 10 N px
130 -4.743870 5 C s 160 -4.541745 6 C px
Vector 100 Occ=0.000000D+00 E= 2.627154D-01
MO Center= 1.6D-01, 7.3D-01, 9.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 31.594860 13 C s 130 -16.757075 5 C s
159 -16.754321 6 C s 335 -13.062969 16 N s
14 12.065362 1 N s 288 -7.200676 13 C py
188 -6.777790 7 N s 238 5.865284 10 N px
132 -4.771361 5 C py 16 4.349669 1 N py
Vector 101 Occ=0.000000D+00 E= 2.654133D-01
MO Center= 3.9D-01, 1.8D-02, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.265925 13 C s 159 -11.979112 6 C s
130 7.774219 5 C s 160 -6.302942 6 C px
289 5.845962 13 C pz 288 -5.766089 13 C py
335 -5.694795 16 N s 337 -5.405880 16 N py
207 -4.343700 8 H s 161 -4.164073 6 C py
Vector 102 Occ=0.000000D+00 E= 2.690337D-01
MO Center= 6.0D-01, 6.9D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.164990 13 C s 237 -14.929079 10 N s
335 9.650694 16 N s 14 8.206821 1 N s
159 -7.964134 6 C s 43 -6.082878 2 N s
289 5.352002 13 C pz 160 -4.539646 6 C px
16 -4.374830 1 N py 305 -4.312823 14 H s
Vector 103 Occ=0.000000D+00 E= 2.797025D-01
MO Center= 5.5D-01, 2.0D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.332312 16 N s 289 -4.130826 13 C pz
238 -3.913431 10 N px 159 -3.699210 6 C s
315 -3.610536 15 H s 43 3.217426 2 N s
288 2.784042 13 C py 314 -2.715996 15 H s
337 2.509193 16 N py 161 2.480564 6 C py
Vector 104 Occ=0.000000D+00 E= 2.821292D-01
MO Center= 5.5D-01, 2.2D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 20.181084 10 N s 130 -17.218953 5 C s
335 -14.926801 16 N s 160 8.259579 6 C px
289 7.718961 13 C pz 133 -7.419453 5 C pz
207 5.723403 8 H s 315 5.680864 15 H s
305 -5.529727 14 H s 336 4.930092 16 N px
Vector 105 Occ=0.000000D+00 E= 2.842195D-01
MO Center= -4.1D-01, 4.3D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.681883 13 C s 130 -12.238884 5 C s
191 7.875377 7 N pz 159 -6.043934 6 C s
422 5.872739 19 O s 239 -5.409183 10 N py
14 -5.350486 1 N s 335 5.058535 16 N s
289 -4.984675 13 C pz 315 -4.903262 15 H s
Vector 106 Occ=0.000000D+00 E= 2.938798D-01
MO Center= -3.4D-01, 1.3D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.880409 2 N s 130 -17.189265 5 C s
335 15.458030 16 N s 286 -11.829948 13 C s
16 9.325597 1 N py 131 7.851665 5 C px
15 7.445693 1 N px 240 -7.195730 10 N pz
14 -7.158094 1 N s 132 -6.843145 5 C py
Vector 107 Occ=0.000000D+00 E= 2.955329D-01
MO Center= -3.5D-01, -4.7D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.343826 2 N s 14 -20.508629 1 N s
286 18.907254 13 C s 130 -16.135733 5 C s
335 -12.850796 16 N s 237 12.351133 10 N s
239 -8.245081 10 N py 132 -6.414700 5 C py
101 -6.045549 4 O s 44 5.233683 2 N px
Vector 108 Occ=0.000000D+00 E= 3.011635D-01
MO Center= -1.0D-01, 1.0D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -33.188725 16 N s 237 30.172682 10 N s
159 17.358203 6 C s 43 -12.673492 2 N s
188 -12.182013 7 N s 286 -11.039162 13 C s
240 9.149876 10 N pz 338 6.488673 16 N pz
162 -6.331378 6 C pz 207 -6.007823 8 H s
Vector 109 Occ=0.000000D+00 E= 3.093419D-01
MO Center= 4.0D-01, 4.9D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.505631 2 N s 188 -17.071606 7 N s
14 -16.942272 1 N s 159 14.421436 6 C s
237 -12.001015 10 N s 130 9.033415 5 C s
239 8.389401 10 N py 337 -7.549247 16 N py
16 7.181028 1 N py 155 4.880258 6 C s
Vector 110 Occ=0.000000D+00 E= 3.131115D-01
MO Center= -1.7D-02, -2.3D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.730583 2 N s 335 -27.333730 16 N s
14 -20.985580 1 N s 130 19.430464 5 C s
16 8.755556 1 N py 237 8.610607 10 N s
46 7.120956 2 N pz 45 7.041756 2 N py
240 6.874202 10 N pz 72 -6.395179 3 O s
Vector 111 Occ=0.000000D+00 E= 3.165629D-01
MO Center= 2.6D-02, -7.0D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.369861 2 N s 15 9.928185 1 N px
256 9.936335 11 H s 131 -9.354404 5 C px
188 8.838740 7 N s 132 8.770770 5 C py
160 -8.547342 6 C px 266 -8.440869 12 H s
14 -8.348190 1 N s 159 -7.869037 6 C s
Vector 112 Occ=0.000000D+00 E= 3.182207D-01
MO Center= 3.5D-01, 2.2D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.292612 2 N s 289 7.450751 13 C pz
266 7.308782 12 H s 133 7.096452 5 C pz
14 -4.955791 1 N s 126 -4.886091 5 C s
72 -4.772402 3 O s 16 4.664153 1 N py
315 4.661166 15 H s 305 -4.554223 14 H s
Vector 113 Occ=0.000000D+00 E= 3.244079D-01
MO Center= 4.9D-01, -7.4D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 22.417293 16 N s 43 19.680932 2 N s
237 -17.336885 10 N s 14 -11.638540 1 N s
286 -7.636780 13 C s 336 -6.991168 16 N px
45 6.579830 2 N py 44 6.067191 2 N px
16 5.987767 1 N py 188 5.744547 7 N s
Vector 114 Occ=0.000000D+00 E= 3.304257D-01
MO Center= 3.7D-01, 1.2D-02, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 15.400432 16 N s 237 -11.730400 10 N s
43 -8.525148 2 N s 289 8.545730 13 C pz
240 -8.166660 10 N pz 14 6.336915 1 N s
315 6.174201 15 H s 131 -5.922221 5 C px
266 -4.919239 12 H s 265 -4.553672 12 H s
Vector 115 Occ=0.000000D+00 E= 3.342853D-01
MO Center= 2.1D-01, -4.3D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.269958 16 N s 43 14.866177 2 N s
14 -11.763770 1 N s 159 -11.124143 6 C s
160 -7.866758 6 C px 188 -6.979966 7 N s
237 -6.610800 10 N s 238 -6.622869 10 N px
45 5.757373 2 N py 393 -5.597900 18 O s
Vector 116 Occ=0.000000D+00 E= 3.399521D-01
MO Center= 9.0D-02, -2.4D-01, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.377002 1 N s 43 -13.670311 2 N s
188 -13.330004 7 N s 422 11.535342 19 O s
335 10.384170 16 N s 130 7.136316 5 C s
286 -7.046211 13 C s 191 5.916403 7 N pz
131 -5.697398 5 C px 237 -5.248652 10 N s
Vector 117 Occ=0.000000D+00 E= 3.425874D-01
MO Center= -2.1D-01, -1.3D-01, 2.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.842712 7 N s 335 -7.974031 16 N s
338 6.453945 16 N pz 159 -5.174337 6 C s
238 4.820234 10 N px 43 4.600196 2 N s
155 -4.343171 6 C s 132 4.276032 5 C py
286 -4.173360 13 C s 46 -3.915931 2 N pz
Vector 118 Occ=0.000000D+00 E= 3.476085D-01
MO Center= -6.7D-03, 2.0D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.470400 6 C s 188 -16.579934 7 N s
43 11.226561 2 N s 14 -8.644845 1 N s
16 8.279622 1 N py 286 6.687424 13 C s
237 -6.017887 10 N s 337 5.830961 16 N py
162 -5.330619 6 C pz 239 -4.934674 10 N py
Vector 119 Occ=0.000000D+00 E= 3.517716D-01
MO Center= -4.4D-01, -8.8D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.431266 2 N s 159 -13.406341 6 C s
16 8.851532 1 N py 101 -7.546142 4 O s
337 6.608787 16 N py 393 -5.537522 18 O s
17 5.394611 1 N pz 162 5.050417 6 C pz
188 4.713392 7 N s 44 4.141139 2 N px
Vector 120 Occ=0.000000D+00 E= 3.594621D-01
MO Center= -6.4D-01, -3.2D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.618460 6 C s 188 -22.135945 7 N s
130 -20.351574 5 C s 43 -18.195471 2 N s
237 13.313197 10 N s 286 9.174039 13 C s
72 8.289166 3 O s 289 -8.187333 13 C pz
126 -8.075354 5 C s 239 -7.595412 10 N py
Vector 121 Occ=0.000000D+00 E= 3.647193D-01
MO Center= 5.8D-01, 6.5D-02, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.364304 5 C s 159 -9.310829 6 C s
237 -8.875528 10 N s 43 -8.131371 2 N s
364 5.890186 17 O s 155 -5.855382 6 C s
14 5.678464 1 N s 133 5.696565 5 C pz
217 5.318224 9 H s 393 4.818294 18 O s
Vector 122 Occ=0.000000D+00 E= 3.732964D-01
MO Center= 7.2D-01, 7.0D-02, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 25.283203 10 N s 335 -20.648538 16 N s
130 14.314367 5 C s 188 -11.831053 7 N s
338 10.344628 16 N pz 43 -10.221101 2 N s
336 8.142854 16 N px 240 6.833897 10 N pz
238 6.236392 10 N px 393 -6.131290 18 O s
Vector 123 Occ=0.000000D+00 E= 3.796063D-01
MO Center= 3.3D-02, 5.0D-01, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.228948 7 N s 14 -18.780488 1 N s
237 14.608299 10 N s 335 -13.148832 16 N s
422 -11.875520 19 O s 43 11.180213 2 N s
282 -10.088684 13 C s 191 -7.727192 7 N pz
190 -7.225354 7 N py 336 6.872906 16 N px
Vector 124 Occ=0.000000D+00 E= 3.921363D-01
MO Center= 3.4D-02, -8.9D-01, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.981832 1 N s 43 -28.232939 2 N s
130 -19.148254 5 C s 286 15.521850 13 C s
16 -13.215090 1 N py 364 -11.455278 17 O s
335 11.218577 16 N s 45 -11.138580 2 N py
237 9.125281 10 N s 15 -8.172829 1 N px
Vector 125 Occ=0.000000D+00 E= 4.023991D-01
MO Center= -1.3D-01, -6.9D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.619991 2 N s 101 -13.930068 4 O s
237 13.454110 10 N s 14 -10.875465 1 N s
44 8.417149 2 N px 130 -7.870357 5 C s
46 -7.205275 2 N pz 335 -7.082247 16 N s
337 -5.429613 16 N py 15 -5.276433 1 N px
Vector 126 Occ=0.000000D+00 E= 4.088499D-01
MO Center= -6.5D-02, -3.6D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.975549 6 C s 43 -17.227368 2 N s
286 -16.622188 13 C s 130 10.308336 5 C s
188 -9.935581 7 N s 155 8.380025 6 C s
422 7.700749 19 O s 72 6.601821 3 O s
17 -6.077515 1 N pz 16 -5.541613 1 N py
Vector 127 Occ=0.000000D+00 E= 4.225393D-01
MO Center= 3.4D-01, -3.8D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 28.468361 10 N s 335 -25.229261 16 N s
43 -24.491382 2 N s 14 13.541524 1 N s
422 9.130857 19 O s 336 8.459015 16 N px
15 -8.403874 1 N px 45 -8.249085 2 N py
240 7.386858 10 N pz 72 7.100972 3 O s
Vector 128 Occ=0.000000D+00 E= 4.232826D-01
MO Center= -5.1D-01, 6.8D-02, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.288452 2 N s 14 -30.902640 1 N s
335 -20.080733 16 N s 130 -16.662045 5 C s
422 15.468128 19 O s 286 15.317956 13 C s
15 13.813848 1 N px 188 -13.539659 7 N s
237 12.245769 10 N s 16 11.514616 1 N py
Vector 129 Occ=0.000000D+00 E= 4.351780D-01
MO Center= -1.0D-01, 1.7D-01, 5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.836171 7 N s 335 -29.367858 16 N s
422 -22.125013 19 O s 364 12.097294 17 O s
238 10.322262 10 N px 14 8.583951 1 N s
190 -8.207919 7 N py 155 -7.644420 6 C s
16 7.520512 1 N py 72 7.314881 3 O s
Vector 130 Occ=0.000000D+00 E= 4.537593D-01
MO Center= 1.8D-01, 9.4D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -10.663162 19 O s 393 10.518258 18 O s
188 9.880582 7 N s 282 -7.872146 13 C s
159 7.742824 6 C s 364 -7.585906 17 O s
337 -7.432111 16 N py 286 -7.212197 13 C s
43 -5.488348 2 N s 184 5.505403 7 N s
Vector 131 Occ=0.000000D+00 E= 4.693136D-01
MO Center= -7.6D-01, -9.1D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.317098 3 O s 101 -16.684166 4 O s
188 -13.993803 7 N s 46 -11.703268 2 N pz
44 11.612354 2 N px 422 11.222241 19 O s
130 8.143688 5 C s 237 -7.867372 10 N s
335 7.767674 16 N s 43 -7.573882 2 N s
Vector 132 Occ=0.000000D+00 E= 4.745787D-01
MO Center= 9.4D-01, -1.5D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 17.796340 17 O s 393 -17.682431 18 O s
337 16.293493 16 N py 101 11.234435 4 O s
72 -9.989500 3 O s 286 -9.213160 13 C s
130 9.001015 5 C s 188 -6.007203 7 N s
44 -5.873052 2 N px 46 5.869692 2 N pz
Vector 133 Occ=0.000000D+00 E= 4.956223D-01
MO Center= -1.3D-01, 5.7D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.612566 16 N s 286 -11.469467 13 C s
422 8.001296 19 O s 43 7.702313 2 N s
237 -7.254282 10 N s 282 -5.478459 13 C s
240 -4.981401 10 N pz 364 -4.997634 17 O s
16 4.743719 1 N py 101 -4.623161 4 O s
Vector 134 Occ=0.000000D+00 E= 5.070982D-01
MO Center= -2.9D-01, 5.0D-01, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.724984 6 C s 155 14.389052 6 C s
188 -8.588421 7 N s 286 -6.997517 13 C s
10 -6.485574 1 N s 126 6.362754 5 C s
422 5.559919 19 O s 14 -4.877703 1 N s
184 -4.763203 7 N s 132 -4.653846 5 C py
center of mass
--------------
x = 0.05120726 y = -0.06609824 z = 0.01444748
moments of inertia (a.u.)
------------------
1924.412496132185 -630.041176152785 -419.476827523847
-630.041176152785 2316.713703110774 -138.740814095819
-419.476827523847 -138.740814095819 3402.366493078340
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.659976 -1.452798 -1.452798 2.245620
1 0 1 0 1.706652 1.410025 1.410025 -1.113398
1 0 0 1 -0.438632 -0.110097 -0.110097 -0.218438
2 2 0 0 -62.114511 -517.931621 -517.931621 973.748731
2 1 1 0 -7.974833 -157.560029 -157.560029 307.145224
2 1 0 1 -3.851032 -105.460181 -105.460181 207.069331
2 0 2 0 -60.717112 -422.411219 -422.411219 784.105325
2 0 1 1 -3.325948 -35.167540 -35.167540 67.009132
2 0 0 2 -55.769137 -142.665594 -142.665594 229.562051
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.937684 -1.578457 0.365434 0.000743 -0.000766 0.000010
2 N -2.448449 -3.589562 -0.367717 0.000683 0.000048 -0.001073
3 O -4.437003 -3.906713 0.768225 0.000206 -0.000453 -0.000180
4 O -1.601160 -4.948404 -2.037629 -0.001299 -0.000249 0.000821
5 C 1.138672 -0.969905 -1.407321 -0.000549 0.001111 -0.000858
6 C -2.201340 0.607728 1.549790 -0.000647 0.001190 0.000768
7 N -2.083196 2.841749 -0.041300 -0.001142 -0.000236 -0.000001
8 H -4.141698 0.081473 1.933645 -0.000147 -0.000180 0.000213
9 H -1.259233 1.062819 3.322350 0.000202 -0.000240 -0.000411
10 N 2.259834 1.398375 -0.640475 0.000569 0.000196 -0.000264
11 H 2.548243 -2.449615 -1.368318 0.000769 -0.000015 0.000913
12 H 0.404577 -0.728552 -3.314113 -0.000197 0.000566 0.000071
13 C 0.530039 3.587451 -0.541089 -0.000512 -0.000437 -0.000102
14 H 1.190029 4.830730 0.949086 -0.000021 0.000303 -0.000119
15 H 0.574743 4.581300 -2.335907 0.000511 -0.000205 -0.000290
16 N 4.145345 1.262739 1.242595 0.001010 -0.000590 0.001314
17 O 5.057784 -0.801135 1.678871 -0.000712 0.003377 0.000137
18 O 4.784216 3.258846 2.199226 -0.000343 -0.003541 -0.001330
19 O -3.262972 2.216454 -2.419432 0.000744 0.000408 0.000054
20 H -4.753130 3.260519 -2.437312 0.000131 -0.000286 0.000326
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.47 | 509.86 |
----------------------------------------
| WALL | 0.47 | 509.87 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -768.36769879 -4.6D-05 0.00372 0.00057 0.03200 0.08166 24351.9
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 1.38645 0.00086
2 Stretch 1 5 1.48021 0.00022
3 Stretch 1 6 1.47591 0.00073
4 Stretch 2 3 1.22345 -0.00020
5 Stretch 2 4 1.22433 -0.00092
6 Stretch 5 10 1.44474 -0.00058
7 Stretch 5 11 1.08164 0.00056
8 Stretch 5 12 1.08874 0.00007
9 Stretch 6 7 1.45272 -0.00004
10 Stretch 6 8 1.08311 0.00023
11 Stretch 6 9 1.08921 -0.00031
12 Stretch 7 13 1.46218 0.00043
13 Stretch 7 19 1.44325 -0.00074
14 Stretch 10 13 1.47735 0.00010
15 Stretch 10 16 1.41197 0.00009
16 Stretch 13 14 1.08474 0.00009
17 Stretch 13 15 1.08592 0.00016
18 Stretch 16 17 1.21624 -0.00329
19 Stretch 16 18 1.21915 -0.00372
20 Stretch 19 20 0.96289 -0.00027
21 Bend 1 2 3 117.63047 -0.00017
22 Bend 1 2 4 116.20746 0.00084
23 Bend 1 5 10 108.39352 0.00042
24 Bend 1 5 11 110.01772 -0.00017
25 Bend 1 5 12 110.36679 0.00000
26 Bend 1 6 7 111.85501 -0.00029
27 Bend 1 6 8 107.91581 0.00007
28 Bend 1 6 9 109.36709 -0.00007
29 Bend 2 1 5 114.68832 0.00051
30 Bend 2 1 6 117.33826 -0.00021
31 Bend 3 2 4 126.08886 -0.00068
32 Bend 5 1 6 115.77948 -0.00029
33 Bend 5 10 13 115.83189 -0.00008
34 Bend 5 10 16 116.37993 -0.00018
35 Bend 6 7 13 111.41707 -0.00004
36 Bend 6 7 19 107.46844 0.00017
37 Bend 7 6 8 111.02209 0.00015
38 Bend 7 6 9 107.42726 0.00013
39 Bend 7 13 10 112.38416 0.00010
40 Bend 7 13 14 109.67563 -0.00013
41 Bend 7 13 15 108.02952 0.00027
42 Bend 7 19 20 103.37193 -0.00021
43 Bend 8 6 9 109.22355 0.00000
44 Bend 10 5 11 109.84131 -0.00041
45 Bend 10 5 12 107.76292 -0.00017
46 Bend 10 13 14 107.57569 0.00014
47 Bend 10 13 15 109.57967 -0.00036
48 Bend 10 16 17 117.39658 0.00055
49 Bend 10 16 18 116.42063 0.00017
50 Bend 11 5 12 110.40554 0.00033
51 Bend 13 7 19 108.25605 -0.00024
52 Bend 13 10 16 116.90900 0.00027
53 Bend 14 13 15 109.57645 -0.00002
54 Bend 17 16 18 126.09443 -0.00073
55 Torsion 1 5 10 13 -58.25335 -0.00021
56 Torsion 1 5 10 16 85.00729 -0.00009
57 Torsion 1 6 7 13 -60.17768 0.00013
58 Torsion 1 6 7 19 58.26012 -0.00008
59 Torsion 2 1 5 10 170.14209 0.00010
60 Torsion 2 1 5 11 -69.73636 -0.00024
61 Torsion 2 1 5 12 52.34180 0.00006
62 Torsion 2 1 6 7 -112.56146 -0.00009
63 Torsion 2 1 6 8 9.84167 -0.00004
64 Torsion 2 1 6 9 128.55523 -0.00004
65 Torsion 3 2 1 5 -167.52820 -0.00006
66 Torsion 3 2 1 6 -26.58669 -0.00017
67 Torsion 4 2 1 5 15.39187 0.00011
68 Torsion 4 2 1 6 156.33338 0.00001
69 Torsion 5 1 6 7 27.95960 0.00011
70 Torsion 5 1 6 8 150.36272 0.00016
71 Torsion 5 1 6 9 -90.92371 0.00017
72 Torsion 5 10 13 7 27.59052 0.00013
73 Torsion 5 10 13 14 148.41537 0.00012
74 Torsion 5 10 13 15 -92.52591 -0.00003
75 Torsion 5 10 16 17 15.33868 -0.00004
76 Torsion 5 10 16 18 -167.86856 -0.00014
77 Torsion 6 1 5 10 28.57528 0.00018
78 Torsion 6 1 5 11 148.69683 -0.00017
79 Torsion 6 1 5 12 -89.22501 0.00013
80 Torsion 6 7 13 10 32.01894 0.00015
81 Torsion 6 7 13 14 -87.59061 0.00000
82 Torsion 6 7 13 15 153.02927 -0.00006
83 Torsion 6 7 19 20 113.35971 -0.00009
84 Torsion 7 13 10 16 -115.47126 0.00018
85 Torsion 8 6 7 13 179.21091 0.00013
86 Torsion 8 6 7 19 -62.35129 -0.00008
87 Torsion 9 6 7 13 59.84818 -0.00004
88 Torsion 9 6 7 19 178.28598 -0.00025
89 Torsion 10 13 7 19 -85.94551 0.00012
90 Torsion 11 5 10 13 -178.48490 -0.00002
91 Torsion 11 5 10 16 -35.22426 0.00011
92 Torsion 12 5 10 13 61.19591 -0.00007
93 Torsion 12 5 10 16 -155.54344 0.00005
94 Torsion 13 7 19 20 -126.18240 -0.00018
95 Torsion 13 10 16 17 158.19780 -0.00005
96 Torsion 13 10 16 18 -25.00944 -0.00015
97 Torsion 14 13 7 19 154.44494 -0.00003
98 Torsion 14 13 10 16 5.35359 0.00017
99 Torsion 15 13 7 19 35.06482 -0.00009
100 Torsion 15 13 10 16 124.41231 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 24352.8
Time prior to 1st pass: 24352.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3676985200 -1.69D+03 7.10D-05 3.75D-04 24545.1
d= 0,ls=0.0,diis 2 -768.3677483594 -4.98D-05 2.23D-05 1.71D-05 24737.4
d= 0,ls=0.0,diis 3 -768.3677449219 3.44D-06 1.24D-05 5.66D-05 24929.6
d= 0,ls=0.0,diis 4 -768.3677498331 -4.91D-06 5.28D-06 3.38D-06 25121.8
d= 0,ls=0.0,diis 5 -768.3677500768 -2.44D-07 3.54D-06 6.37D-07 25314.2
Total DFT energy = -768.367750076775
One electron energy = -2876.471415044235
Coulomb energy = 1284.227918064694
Exchange-Corr. energy = -96.326568728579
Nuclear repulsion energy = 920.202315631344
Numeric. integr. density = 100.000055422545
Total iterative time = 961.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028225D+01
MO Center= -1.2D+00, 3.2D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452765 6 C s
Vector 14 Occ=2.000000D+00 E=-1.278707D+00
MO Center= 2.3D+00, 6.5D-01, 7.7D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404332 16 N s 356 0.253526 17 O s
385 0.251190 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265611D+00
MO Center= -1.4D+00, -2.0D+00, -2.3D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407329 2 N s 64 0.248336 3 O s
93 0.249062 4 O s
Vector 16 Occ=2.000000D+00 E=-1.121878D+00
MO Center= -1.4D+00, 1.2D+00, -7.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422583 19 O s 180 0.287605 7 N s
418 0.283185 19 O s
Vector 17 Occ=2.000000D+00 E=-1.098317D+00
MO Center= 2.4D+00, 6.7D-01, 8.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353053 18 O s 356 0.348853 17 O s
389 -0.251542 18 O s 360 0.249893 17 O s
329 -0.215367 16 N py 325 -0.152724 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083566D+00
MO Center= -1.5D+00, -2.1D+00, -2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.355109 3 O s 93 -0.345966 4 O s
68 0.255694 3 O s 97 -0.250452 4 O s
36 -0.152586 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035752D+00
MO Center= 2.2D-01, 2.0D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.309208 10 N s 6 0.241494 1 N s
414 -0.188087 19 O s 122 0.163108 5 C s
233 0.153826 10 N s
Vector 20 Occ=2.000000D+00 E=-9.812188D-01
MO Center= 4.6D-02, -3.1D-01, 3.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.350586 1 N s 229 -0.292010 10 N s
Vector 21 Occ=2.000000D+00 E=-9.109036D-01
MO Center= -8.0D-01, 1.0D+00, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335931 7 N s 414 -0.258512 19 O s
418 -0.197999 19 O s 151 0.170463 6 C s
278 0.166504 13 C s 184 0.157515 7 N s
Vector 22 Occ=2.000000D+00 E=-7.913627D-01
MO Center= 7.3D-01, -4.8D-02, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.329504 5 C s 327 -0.192505 16 N s
Vector 23 Occ=2.000000D+00 E=-7.865377D-01
MO Center= -3.7D-01, 4.6D-01, 6.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.307985 13 C s 151 -0.275248 6 C s
35 0.155006 2 N s
Vector 24 Occ=2.000000D+00 E=-7.150309D-01
MO Center= -1.8D-01, 5.3D-01, -6.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261194 7 N s 151 -0.184132 6 C s
278 -0.176158 13 C s
Vector 25 Occ=2.000000D+00 E=-6.611624D-01
MO Center= 1.1D-02, -5.7D-02, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206843 2 N s 229 0.187203 10 N s
6 -0.181959 1 N s 327 -0.171977 16 N s
64 -0.155033 3 O s
Vector 26 Occ=2.000000D+00 E=-6.168131D-01
MO Center= -3.1D-01, 6.2D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.161697 5 C s
Vector 27 Occ=2.000000D+00 E=-6.036828D-01
MO Center= 9.7D-01, 2.3D-01, 2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.163698 16 N px 327 0.161900 16 N s
360 -0.160755 17 O s 385 -0.159214 18 O s
389 -0.159023 18 O s 237 0.151478 10 N s
Vector 28 Occ=2.000000D+00 E=-6.009626D-01
MO Center= 7.7D-01, -7.5D-02, 2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.183673 17 O s 389 0.180601 18 O s
356 0.171261 17 O s 330 -0.169155 16 N pz
97 0.162576 4 O s 35 -0.161128 2 N s
327 -0.159343 16 N s 385 0.158013 18 O s
Vector 29 Occ=2.000000D+00 E=-5.850641D-01
MO Center= -1.2D-01, -1.0D-01, 4.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.137346 1 N pz
Vector 30 Occ=2.000000D+00 E=-5.791308D-01
MO Center= -3.3D-01, -1.2D+00, -2.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.168968 4 O s 68 0.160721 3 O s
93 0.160412 4 O s 38 0.157684 2 N pz
36 0.156781 2 N px 330 0.152098 16 N pz
Vector 31 Occ=2.000000D+00 E=-5.689509D-01
MO Center= 5.5D-01, -1.1D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.157387 16 N px
Vector 32 Occ=2.000000D+00 E=-5.572535D-01
MO Center= -9.1D-02, 2.0D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.137891 2 N py 237 0.132424 10 N s
415 -0.129464 19 O px
Vector 33 Occ=2.000000D+00 E=-5.419384D-01
MO Center= 4.6D-01, -4.5D-01, 2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.183562 17 O s 329 0.175139 16 N py
389 -0.168895 18 O s 97 0.167799 4 O s
Vector 34 Occ=2.000000D+00 E=-5.278548D-01
MO Center= -4.3D-01, -6.3D-01, 7.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.177311 3 O s 38 0.165510 2 N pz
97 0.161072 4 O s 65 0.158127 3 O px
Vector 35 Occ=2.000000D+00 E=-5.111817D-01
MO Center= -8.2D-01, 8.1D-01, -5.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181856 19 O s 414 0.157620 19 O s
181 0.150319 7 N px
Vector 36 Occ=2.000000D+00 E=-4.870126D-01
MO Center= -5.5D-01, -1.6D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.174717 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.741948D-01
MO Center= -4.8D-02, 5.9D-01, -5.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.167472 19 O py 123 0.156856 5 C px
Vector 38 Occ=2.000000D+00 E=-4.612975D-01
MO Center= -1.1D-01, 1.3D+00, -4.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.204542 13 C pz 313 -0.176150 15 H s
285 0.156242 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.552801D-01
MO Center= 2.1D-01, 9.4D-02, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.164856 5 C py 254 -0.160455 11 H s
Vector 40 Occ=2.000000D+00 E=-4.448486D-01
MO Center= -7.8D-01, 5.6D-01, 3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.210170 6 C px 205 -0.182695 8 H s
156 0.165343 6 C px 148 0.150643 6 C px
Vector 41 Occ=2.000000D+00 E=-3.759889D-01
MO Center= 5.2D-01, 1.3D-01, 8.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.170911 17 O pz 229 0.169479 10 N s
363 0.150817 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.583075D-01
MO Center= 8.7D-01, -3.4D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.222624 10 N s 14 -0.174904 1 N s
386 0.168694 18 O px 357 0.159555 17 O px
390 0.153410 18 O px
Vector 43 Occ=2.000000D+00 E=-3.539315D-01
MO Center= -1.2D+00, 1.1D+00, -8.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.276478 19 O py 420 0.265381 19 O py
415 0.206940 19 O px 419 0.193972 19 O px
412 0.191767 19 O py 417 -0.181129 19 O pz
421 -0.173782 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.472884D-01
MO Center= 2.3D+00, 6.0D-01, 8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.247666 18 O pz 359 0.229028 17 O pz
392 -0.224025 18 O pz 43 0.206195 2 N s
363 0.205870 17 O pz 357 -0.197159 17 O px
237 -0.188118 10 N s 361 -0.179476 17 O px
384 -0.170309 18 O pz 386 0.169498 18 O px
Vector 45 Occ=2.000000D+00 E=-3.342951D-01
MO Center= -1.1D+00, -1.9D+00, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.203547 4 O pz 66 0.196029 3 O py
67 -0.189841 3 O pz 100 0.182256 4 O pz
70 0.178610 3 O py 94 0.177168 4 O px
71 -0.168969 3 O pz 335 0.166469 16 N s
98 0.160148 4 O px 159 0.160341 6 C s
Vector 46 Occ=2.000000D+00 E=-3.322819D-01
MO Center= -1.8D-01, -5.6D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.183599 18 O px 95 0.176499 4 O py
390 -0.176266 18 O px 99 0.152782 4 O py
126 0.152130 5 C s
Vector 47 Occ=2.000000D+00 E=-3.229758D-01
MO Center= 1.4D+00, 2.4D-01, 6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.179537 17 O px 357 0.176833 17 O px
359 0.176951 17 O pz 363 0.170972 17 O pz
387 0.169527 18 O py 358 0.157975 17 O py
237 0.150277 10 N s
Vector 48 Occ=2.000000D+00 E=-3.177663D-01
MO Center= -7.3D-01, -1.4D+00, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.238126 4 O px 66 0.222231 3 O py
70 0.213573 3 O py 98 -0.214054 4 O px
237 0.185322 10 N s 90 -0.166262 4 O px
62 0.152969 3 O py
Vector 49 Occ=2.000000D+00 E=-3.080217D-01
MO Center= -4.2D-01, -7.7D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.214577 1 N pz 13 0.179594 1 N pz
67 -0.175317 3 O pz 335 0.164374 16 N s
71 -0.157635 3 O pz 236 0.155417 10 N pz
237 -0.151285 10 N s
Vector 50 Occ=2.000000D+00 E=-2.880620D-01
MO Center= -6.7D-01, 6.7D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.244216 7 N py 182 0.236322 7 N py
185 -0.168970 7 N px 178 0.161583 7 N py
Vector 51 Occ=0.000000D+00 E=-8.672554D-02
MO Center= 2.2D+00, 6.5D-01, 6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.472707 6 C s 334 0.331889 16 N pz
332 -0.295857 16 N px 330 0.282457 16 N pz
328 -0.248910 16 N px 286 -0.242072 13 C s
363 -0.206560 17 O pz 392 -0.196357 18 O pz
390 0.189839 18 O px 326 0.186862 16 N pz
Vector 52 Occ=0.000000D+00 E=-7.364394D-02
MO Center= -1.3D+00, -1.9D+00, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.573387 5 C s 159 -0.519124 6 C s
43 0.446762 2 N s 237 -0.312388 10 N s
42 -0.304415 2 N pz 16 0.262489 1 N py
38 -0.262967 2 N pz 286 0.251842 13 C s
41 0.240345 2 N py 40 -0.222679 2 N px
Vector 53 Occ=0.000000D+00 E=-3.116272D-02
MO Center= -2.1D+00, 1.9D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.919081 13 C s 159 2.367812 6 C s
441 -0.891517 20 H s 43 -0.804820 2 N s
207 -0.710953 8 H s 315 -0.701675 15 H s
335 -0.663465 16 N s 305 -0.548476 14 H s
188 -0.539672 7 N s 217 -0.517311 9 H s
Vector 54 Occ=0.000000D+00 E=-4.724493D-03
MO Center= -2.8D-01, 1.5D+00, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.299286 13 C s 217 -1.999063 9 H s
159 1.419360 6 C s 305 -1.395550 14 H s
256 -1.124652 11 H s 237 -1.013141 10 N s
441 0.959259 20 H s 14 -0.867808 1 N s
315 -0.870677 15 H s 132 -0.717226 5 C py
Vector 55 Occ=0.000000D+00 E=-1.257536D-03
MO Center= 1.3D-01, 1.5D+00, -8.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.410795 6 C s 130 -3.667805 5 C s
315 3.286859 15 H s 286 -3.184501 13 C s
266 1.817782 12 H s 289 1.736105 13 C pz
217 -1.619740 9 H s 207 -1.070553 8 H s
305 -1.064685 14 H s 131 0.873480 5 C px
Vector 56 Occ=0.000000D+00 E= 8.408838D-03
MO Center= 2.4D-01, 9.8D-01, -9.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.865914 5 C s 286 -6.190308 13 C s
266 -2.416690 12 H s 315 1.796150 15 H s
305 1.731036 14 H s 256 -1.552405 11 H s
14 -1.508658 1 N s 126 1.407913 5 C s
239 1.106655 10 N py 207 -1.022411 8 H s
Vector 57 Occ=0.000000D+00 E= 1.756754D-02
MO Center= -1.7D+00, 7.3D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.854638 8 H s 159 -2.054523 6 C s
160 1.691521 6 C px 188 -1.682249 7 N s
217 -1.554878 9 H s 161 1.470571 6 C py
130 1.224509 5 C s 335 -1.047451 16 N s
256 -0.985668 11 H s 286 0.868113 13 C s
Vector 58 Occ=0.000000D+00 E= 2.707207D-02
MO Center= 4.2D-01, 6.1D-02, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.099729 6 C s 256 3.588820 11 H s
188 -3.253551 7 N s 217 -3.030387 9 H s
130 -2.909174 5 C s 315 -2.273538 15 H s
305 2.177192 14 H s 266 -2.148549 12 H s
286 -2.083024 13 C s 160 1.868616 6 C px
Vector 59 Occ=0.000000D+00 E= 3.174032D-02
MO Center= -5.4D-01, 6.1D-03, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.166948 13 C s 207 -3.844137 8 H s
256 -3.398335 11 H s 160 -2.930305 6 C px
266 2.888055 12 H s 131 2.420022 5 C px
130 -2.404850 5 C s 288 -2.312098 13 C py
217 2.254664 9 H s 188 -1.971764 7 N s
Vector 60 Occ=0.000000D+00 E= 3.792978D-02
MO Center= 2.6D-01, 1.1D+00, -6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.145527 5 C s 266 -5.116199 12 H s
305 -5.084577 14 H s 315 3.980209 15 H s
159 -3.861231 6 C s 289 3.549288 13 C pz
256 3.363151 11 H s 132 2.922926 5 C py
131 -2.658242 5 C px 286 2.657474 13 C s
Vector 61 Occ=0.000000D+00 E= 4.086451D-02
MO Center= 8.7D-01, 1.2D+00, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.304939 6 C s 286 -4.037050 13 C s
305 2.432149 14 H s 160 2.137995 6 C px
217 -2.056959 9 H s 287 1.953860 13 C px
207 1.941326 8 H s 289 -1.948079 13 C pz
43 -1.774508 2 N s 256 -1.324725 11 H s
Vector 62 Occ=0.000000D+00 E= 5.449928D-02
MO Center= -5.2D-01, -1.5D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.652976 6 C s 188 -3.961260 7 N s
286 3.242638 13 C s 162 -2.397537 6 C pz
256 -2.072673 11 H s 43 -2.058470 2 N s
160 1.825133 6 C px 14 -1.681885 1 N s
315 -1.377859 15 H s 130 1.354434 5 C s
Vector 63 Occ=0.000000D+00 E= 6.917181D-02
MO Center= -3.0D-01, 5.7D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.298153 6 C s 130 4.403467 5 C s
266 -4.198366 12 H s 188 -3.242432 7 N s
14 -2.845392 1 N s 162 -2.754518 6 C pz
133 -2.363242 5 C pz 132 1.899499 5 C py
217 1.725183 9 H s 72 1.387583 3 O s
Vector 64 Occ=0.000000D+00 E= 7.285439D-02
MO Center= -6.2D-01, 1.5D+00, 6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.134473 10 N s 286 -4.426392 13 C s
130 -4.386771 5 C s 217 4.124575 9 H s
315 -3.744612 15 H s 289 -3.499051 13 C pz
14 3.472527 1 N s 305 3.208510 14 H s
422 2.856785 19 O s 159 -2.364827 6 C s
Vector 65 Occ=0.000000D+00 E= 8.443476D-02
MO Center= -4.2D-01, 4.0D-01, 4.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.191801 5 C s 207 -4.987427 8 H s
237 -4.391814 10 N s 160 -4.143574 6 C px
131 -3.898573 5 C px 188 -2.897740 7 N s
159 2.804305 6 C s 287 2.581250 13 C px
286 2.383938 13 C s 266 -2.346689 12 H s
Vector 66 Occ=0.000000D+00 E= 8.925926D-02
MO Center= -4.2D-01, 3.4D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.135470 5 C s 159 -12.567624 6 C s
160 -5.250558 6 C px 43 4.749146 2 N s
207 -3.909651 8 H s 133 3.508575 5 C pz
14 -3.007367 1 N s 217 2.789817 9 H s
132 2.544172 5 C py 162 2.533715 6 C pz
Vector 67 Occ=0.000000D+00 E= 9.043090D-02
MO Center= 1.5D-01, 9.0D-01, 7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.550790 13 C s 159 9.786571 6 C s
237 -7.155298 10 N s 188 -5.962467 7 N s
315 -5.938175 15 H s 217 -5.106500 9 H s
160 4.543184 6 C px 14 -3.835149 1 N s
289 -3.296583 13 C pz 305 2.817896 14 H s
Vector 68 Occ=0.000000D+00 E= 9.644685D-02
MO Center= 1.2D-01, -4.3D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.117438 6 C s 130 -8.260835 5 C s
335 7.780170 16 N s 131 4.982349 5 C px
43 4.865412 2 N s 256 -4.840296 11 H s
207 -4.542466 8 H s 237 -3.881761 10 N s
305 -3.674486 14 H s 132 -3.641855 5 C py
Vector 69 Occ=0.000000D+00 E= 9.877570D-02
MO Center= 4.0D-01, 7.5D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.909082 6 C s 188 -6.126716 7 N s
266 5.881186 12 H s 286 -4.716709 13 C s
288 4.281433 13 C py 305 -4.197905 14 H s
43 -3.395345 2 N s 237 3.389737 10 N s
160 3.363007 6 C px 217 -3.123411 9 H s
Vector 70 Occ=0.000000D+00 E= 1.023732D-01
MO Center= -3.4D-01, -7.0D-01, -6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.763526 1 N s 132 5.055123 5 C py
159 -4.313751 6 C s 188 -4.283846 7 N s
256 4.255824 11 H s 335 -4.258593 16 N s
130 3.779210 5 C s 44 -3.410092 2 N px
45 -3.371564 2 N py 72 -3.279001 3 O s
Vector 71 Occ=0.000000D+00 E= 1.054714D-01
MO Center= 4.8D-01, 1.2D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 25.025366 13 C s 130 -17.349131 5 C s
14 7.458718 1 N s 132 -4.922098 5 C py
159 -4.851863 6 C s 315 -4.507117 15 H s
288 -4.330811 13 C py 239 -4.058316 10 N py
188 -3.915180 7 N s 237 3.894314 10 N s
Vector 72 Occ=0.000000D+00 E= 1.116007D-01
MO Center= -8.1D-01, 1.1D+00, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.304359 6 C s 286 -12.569936 13 C s
130 -12.138490 5 C s 237 11.989782 10 N s
43 -8.592470 2 N s 162 -5.453789 6 C pz
14 5.422086 1 N s 335 -4.857577 16 N s
16 -3.791640 1 N py 133 -3.805084 5 C pz
Vector 73 Occ=0.000000D+00 E= 1.142492D-01
MO Center= -1.1D-01, 7.9D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.980309 6 C s 217 -8.514698 9 H s
14 -5.976506 1 N s 237 5.523870 10 N s
43 4.903403 2 N s 162 4.428997 6 C pz
266 -3.621702 12 H s 188 3.193359 7 N s
131 -3.114845 5 C px 335 -2.808330 16 N s
Vector 74 Occ=0.000000D+00 E= 1.179779D-01
MO Center= 1.1D+00, 3.4D-01, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.851051 5 C s 286 -7.063768 13 C s
256 -6.336477 11 H s 133 4.098682 5 C pz
43 4.066572 2 N s 337 3.847393 16 N py
393 -3.585935 18 O s 159 -3.456847 6 C s
305 3.363744 14 H s 14 -3.254086 1 N s
Vector 75 Occ=0.000000D+00 E= 1.211754D-01
MO Center= -1.0D+00, 2.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 6.803588 8 H s 160 6.055119 6 C px
217 -5.145018 9 H s 188 -4.365506 7 N s
130 -4.291613 5 C s 286 -4.010857 13 C s
315 2.586301 15 H s 72 2.318861 3 O s
189 -2.015697 7 N px 422 2.007867 19 O s
Vector 76 Occ=0.000000D+00 E= 1.224224D-01
MO Center= -2.0D-01, 9.9D-02, -9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.313251 5 C s 286 -5.918466 13 C s
266 -5.825290 12 H s 43 -5.552710 2 N s
207 4.712868 8 H s 288 4.276434 13 C py
160 4.058347 6 C px 289 -3.902645 13 C pz
315 -3.507690 15 H s 15 -3.381733 1 N px
Vector 77 Occ=0.000000D+00 E= 1.294949D-01
MO Center= -5.0D-01, 7.6D-02, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.533126 6 C s 130 -10.355858 5 C s
160 8.074804 6 C px 237 7.420639 10 N s
286 -6.382023 13 C s 289 -6.379183 13 C pz
207 6.220279 8 H s 335 -5.790349 16 N s
266 4.979026 12 H s 315 -4.943823 15 H s
Vector 78 Occ=0.000000D+00 E= 1.308507D-01
MO Center= -3.1D-01, 2.2D-01, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.253209 6 C s 130 -8.111986 5 C s
188 -7.773580 7 N s 315 -7.112237 15 H s
266 6.987302 12 H s 289 -6.224205 13 C pz
305 5.408351 14 H s 133 4.223185 5 C pz
43 -3.991332 2 N s 422 3.377396 19 O s
Vector 79 Occ=0.000000D+00 E= 1.371294D-01
MO Center= 2.3D-01, -1.5D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -6.648186 11 H s 159 6.407688 6 C s
305 4.798666 14 H s 131 4.734760 5 C px
132 -4.403032 5 C py 188 -4.316128 7 N s
337 -3.853654 16 N py 126 3.552074 5 C s
364 -3.281254 17 O s 239 3.228546 10 N py
Vector 80 Occ=0.000000D+00 E= 1.420833D-01
MO Center= 4.4D-01, 1.7D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.664923 13 C s 159 -8.216025 6 C s
256 -5.805391 11 H s 132 -4.797756 5 C py
305 -4.198636 14 H s 72 -4.113502 3 O s
335 -4.111307 16 N s 188 -4.012994 7 N s
289 4.030548 13 C pz 364 -3.491811 17 O s
Vector 81 Occ=0.000000D+00 E= 1.521495D-01
MO Center= -3.8D-01, 4.3D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.425682 7 N s 159 -10.770212 6 C s
14 9.357733 1 N s 422 -7.696120 19 O s
237 -6.492209 10 N s 335 5.558760 16 N s
266 5.008683 12 H s 337 -4.772849 16 N py
364 -4.335467 17 O s 393 4.186098 18 O s
Vector 82 Occ=0.000000D+00 E= 1.621991D-01
MO Center= 1.8D-03, -2.2D-02, 9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.136210 2 N s 14 -11.516680 1 N s
159 -8.392793 6 C s 286 7.418625 13 C s
44 6.146727 2 N px 16 5.925740 1 N py
130 -4.849757 5 C s 101 -3.330963 4 O s
72 3.220531 3 O s 217 3.178701 9 H s
Vector 83 Occ=0.000000D+00 E= 1.673612D-01
MO Center= -1.7D-01, -4.6D-01, -3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.768119 2 N s 14 -11.265576 1 N s
130 -7.218108 5 C s 46 7.145423 2 N pz
45 6.362513 2 N py 132 -6.354622 5 C py
72 -6.108003 3 O s 101 5.731830 4 O s
16 4.564116 1 N py 15 4.225950 1 N px
Vector 84 Occ=0.000000D+00 E= 1.686791D-01
MO Center= 4.4D-01, 2.9D-02, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.284005 5 C s 159 -15.658740 6 C s
237 -11.291919 10 N s 335 10.602627 16 N s
337 6.381823 16 N py 393 -5.829145 18 O s
72 -5.403714 3 O s 44 -5.370043 2 N px
14 5.078131 1 N s 101 5.084718 4 O s
Vector 85 Occ=0.000000D+00 E= 1.768104D-01
MO Center= -7.5D-01, 3.3D-01, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.933759 5 C s 286 -8.581845 13 C s
188 8.487508 7 N s 422 -5.326389 19 O s
43 4.790805 2 N s 335 -3.645483 16 N s
155 -3.553669 6 C s 288 3.309205 13 C py
16 3.178793 1 N py 189 3.121578 7 N px
Vector 86 Occ=0.000000D+00 E= 1.774799D-01
MO Center= -5.2D-01, 2.7D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.324142 13 C s 188 -6.864778 7 N s
159 -6.033237 6 C s 288 -5.503837 13 C py
335 -4.913615 16 N s 155 4.817723 6 C s
422 3.982117 19 O s 190 3.741072 7 N py
43 3.534201 2 N s 282 2.564212 13 C s
Vector 87 Occ=0.000000D+00 E= 1.867879D-01
MO Center= 1.5D-01, 3.9D-01, 2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.646540 10 N s 335 -10.277825 16 N s
188 7.211939 7 N s 286 -6.946864 13 C s
43 5.852407 2 N s 282 -4.799307 13 C s
14 -3.732769 1 N s 161 3.592364 6 C py
240 3.322612 10 N pz 191 -3.018092 7 N pz
Vector 88 Occ=0.000000D+00 E= 1.946051D-01
MO Center= 5.4D-01, 1.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.906114 2 N s 14 -9.252259 1 N s
188 8.458217 7 N s 130 8.065020 5 C s
238 6.038520 10 N px 286 -5.265857 13 C s
237 -4.640339 10 N s 126 4.172807 5 C s
217 -3.730108 9 H s 256 3.598285 11 H s
Vector 89 Occ=0.000000D+00 E= 2.036408D-01
MO Center= 9.6D-01, 3.9D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.948926 6 C s 237 -8.628552 10 N s
335 7.540052 16 N s 43 -7.019000 2 N s
130 6.774049 5 C s 188 -6.748845 7 N s
266 -3.912447 12 H s 338 -3.611293 16 N pz
162 -3.353728 6 C pz 126 2.921441 5 C s
Vector 90 Occ=0.000000D+00 E= 2.068826D-01
MO Center= -9.2D-02, 5.0D-01, -8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 16.874361 13 C s 43 16.583644 2 N s
130 -13.227639 5 C s 159 -8.808028 6 C s
16 4.896435 1 N py 15 4.854550 1 N px
288 -4.458047 13 C py 337 -4.112866 16 N py
160 -3.847100 6 C px 131 3.470785 5 C px
Vector 91 Occ=0.000000D+00 E= 2.092135D-01
MO Center= 9.7D-02, -3.2D-02, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.184833 2 N s 131 4.827506 5 C px
188 4.684778 7 N s 337 4.230219 16 N py
289 -3.357558 13 C pz 393 -3.318770 18 O s
266 3.153251 12 H s 364 3.154005 17 O s
256 -3.003207 11 H s 315 -2.957374 15 H s
Vector 92 Occ=0.000000D+00 E= 2.210474D-01
MO Center= -2.2D-01, 9.7D-01, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -10.175390 16 N s 286 9.307006 13 C s
159 8.257465 6 C s 130 -7.152069 5 C s
160 6.369289 6 C px 207 4.813893 8 H s
14 4.783879 1 N s 337 -4.769690 16 N py
188 -4.217570 7 N s 393 4.086744 18 O s
Vector 93 Occ=0.000000D+00 E= 2.227860D-01
MO Center= -4.1D-01, -3.4D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.424077 6 C s 130 6.838359 5 C s
335 -5.796314 16 N s 188 -5.301616 7 N s
15 -4.505969 1 N px 162 -4.383243 6 C pz
44 4.112337 2 N px 14 -3.867520 1 N s
133 3.811704 5 C pz 43 -3.698850 2 N s
Vector 94 Occ=0.000000D+00 E= 2.312477D-01
MO Center= -4.1D-01, 1.7D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.278409 2 N s 335 7.135747 16 N s
237 -5.186427 10 N s 161 4.874776 6 C py
130 -4.593542 5 C s 191 -4.367675 7 N pz
188 4.264239 7 N s 17 4.051225 1 N pz
159 -3.756274 6 C s 131 -3.588836 5 C px
Vector 95 Occ=0.000000D+00 E= 2.378330D-01
MO Center= 5.2D-02, 1.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.592761 6 C s 286 -16.881357 13 C s
160 9.272415 6 C px 43 -6.724457 2 N s
130 -6.501415 5 C s 16 -5.758603 1 N py
188 -4.614922 7 N s 289 -4.601882 13 C pz
131 4.365136 5 C px 162 -4.356625 6 C pz
Vector 96 Occ=0.000000D+00 E= 2.403813D-01
MO Center= -2.1D-01, 3.9D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.195181 6 C s 130 -11.108485 5 C s
132 -5.956933 5 C py 335 -5.817125 16 N s
237 4.265879 10 N s 43 -3.921262 2 N s
239 -3.848738 10 N py 189 3.545408 7 N px
287 3.467208 13 C px 190 3.247748 7 N py
Vector 97 Occ=0.000000D+00 E= 2.448495D-01
MO Center= -2.5D-01, -1.7D-01, -6.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.548597 5 C s 335 -11.557736 16 N s
14 -9.133782 1 N s 159 -8.783620 6 C s
132 4.956887 5 C py 131 -4.928207 5 C px
207 4.552079 8 H s 217 -4.121507 9 H s
133 3.806600 5 C pz 162 3.445149 6 C pz
Vector 98 Occ=0.000000D+00 E= 2.524034D-01
MO Center= -9.9D-02, 1.7D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.191536 6 C s 130 31.094315 5 C s
160 -8.087198 6 C px 132 6.669534 5 C py
217 6.681572 9 H s 188 6.466774 7 N s
15 -6.339691 1 N px 14 5.712340 1 N s
155 -4.639646 6 C s 17 4.174097 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.580760D-01
MO Center= -2.6D-01, -3.0D-01, -2.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.044259 16 N s 159 -8.624589 6 C s
188 -8.023361 7 N s 43 7.269293 2 N s
190 6.210436 7 N py 16 6.026140 1 N py
422 5.740404 19 O s 238 -5.220049 10 N px
160 -4.471809 6 C px 130 -4.107781 5 C s
Vector 100 Occ=0.000000D+00 E= 2.627545D-01
MO Center= 1.6D-01, 7.1D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 30.812884 13 C s 130 -17.116466 5 C s
159 -16.242295 6 C s 335 -12.868953 16 N s
14 11.918659 1 N s 288 -7.013751 13 C py
188 -6.730739 7 N s 238 5.895043 10 N px
132 -4.776358 5 C py 16 4.422404 1 N py
Vector 101 Occ=0.000000D+00 E= 2.651219D-01
MO Center= 4.0D-01, 1.8D-03, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.350269 13 C s 159 -12.005261 6 C s
130 7.249766 5 C s 160 -6.328496 6 C px
288 -5.928460 13 C py 335 -5.693270 16 N s
289 5.658868 13 C pz 337 -5.513886 16 N py
207 -4.346450 8 H s 161 -4.182272 6 C py
Vector 102 Occ=0.000000D+00 E= 2.689767D-01
MO Center= 5.8D-01, 7.0D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.831831 13 C s 237 -14.988446 10 N s
335 9.344327 16 N s 14 8.452367 1 N s
159 -8.367296 6 C s 43 -6.363227 2 N s
289 5.468496 13 C pz 160 -4.770136 6 C px
16 -4.370780 1 N py 305 -4.339421 14 H s
Vector 103 Occ=0.000000D+00 E= 2.797770D-01
MO Center= 5.4D-01, 1.9D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.308861 16 N s 289 -3.990802 13 C pz
238 -3.911002 10 N px 159 -3.799952 6 C s
315 -3.537673 15 H s 43 3.330604 2 N s
288 2.775583 13 C py 314 -2.693065 15 H s
237 2.506545 10 N s 239 -2.468042 10 N py
Vector 104 Occ=0.000000D+00 E= 2.819955D-01
MO Center= 5.2D-01, 1.6D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 20.725462 10 N s 130 -18.239602 5 C s
335 -15.294537 16 N s 160 7.941134 6 C px
133 -7.569811 5 C pz 289 7.241236 13 C pz
207 5.540203 8 H s 305 -5.220921 14 H s
315 5.158343 15 H s 336 5.031987 16 N px
Vector 105 Occ=0.000000D+00 E= 2.840402D-01
MO Center= -3.5D-01, 5.0D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.943573 13 C s 130 -10.088500 5 C s
191 8.109799 7 N pz 159 -6.355496 6 C s
335 6.028172 16 N s 422 6.029278 19 O s
14 -5.948242 1 N s 289 -5.730203 13 C pz
239 -5.617526 10 N py 315 -5.452814 15 H s
Vector 106 Occ=0.000000D+00 E= 2.939663D-01
MO Center= -3.3D-01, 1.6D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.248972 2 N s 130 -16.773906 5 C s
335 16.159845 16 N s 286 -12.474517 13 C s
16 9.255118 1 N py 131 7.752448 5 C px
15 7.385561 1 N px 240 -7.316268 10 N pz
188 6.860013 7 N s 132 -6.670739 5 C py
Vector 107 Occ=0.000000D+00 E= 2.954633D-01
MO Center= -4.0D-01, -5.2D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.232062 2 N s 14 -20.930734 1 N s
286 18.206753 13 C s 130 -15.930730 5 C s
335 -12.549224 16 N s 237 12.182259 10 N s
239 -8.013686 10 N py 132 -6.419964 5 C py
101 -6.181702 4 O s 44 5.440815 2 N px
Vector 108 Occ=0.000000D+00 E= 3.009220D-01
MO Center= -4.0D-02, 1.4D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 33.471040 16 N s 237 -30.098717 10 N s
159 -16.857358 6 C s 43 13.071017 2 N s
188 11.678365 7 N s 286 11.487398 13 C s
240 -9.276593 10 N pz 338 -6.526518 16 N pz
162 6.279345 6 C pz 336 -6.093712 16 N px
Vector 109 Occ=0.000000D+00 E= 3.091494D-01
MO Center= 3.9D-01, 5.1D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.987384 2 N s 188 -17.155137 7 N s
14 -16.454925 1 N s 159 14.744259 6 C s
237 -11.961586 10 N s 130 8.593667 5 C s
239 8.458236 10 N py 337 -7.538590 16 N py
16 7.084174 1 N py 155 4.910370 6 C s
Vector 110 Occ=0.000000D+00 E= 3.128208D-01
MO Center= 8.7D-02, -2.1D-01, 2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.641693 2 N s 335 -26.830735 16 N s
14 -21.066826 1 N s 130 20.303664 5 C s
16 8.606489 1 N py 237 7.884314 10 N s
46 7.071846 2 N pz 45 7.011844 2 N py
240 6.912222 10 N pz 72 -6.340978 3 O s
Vector 111 Occ=0.000000D+00 E= 3.165285D-01
MO Center= 2.2D-02, -6.5D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.402945 2 N s 256 9.904524 11 H s
15 9.523358 1 N px 131 -9.452882 5 C px
188 9.166539 7 N s 266 -8.848639 12 H s
160 -8.583229 6 C px 132 8.493891 5 C py
159 -7.770584 6 C s 14 -7.188655 1 N s
Vector 112 Occ=0.000000D+00 E= 3.178474D-01
MO Center= 3.1D-01, 1.8D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.063386 2 N s 14 -7.527172 1 N s
289 7.065383 13 C pz 133 6.423668 5 C pz
266 6.321395 12 H s 16 5.523806 1 N py
72 -5.187815 3 O s 126 -5.156647 5 C s
315 4.481563 15 H s 46 4.307361 2 N pz
Vector 113 Occ=0.000000D+00 E= 3.235021D-01
MO Center= 3.7D-01, -8.2D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 21.621468 16 N s 43 18.340896 2 N s
237 -16.021642 10 N s 14 -10.960079 1 N s
286 -7.933008 13 C s 336 -6.474185 16 N px
45 6.431584 2 N py 44 6.087034 2 N px
188 5.562843 7 N s 15 5.459399 1 N px
Vector 114 Occ=0.000000D+00 E= 3.303628D-01
MO Center= 3.7D-01, -2.5D-02, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 14.478234 16 N s 237 -11.549898 10 N s
43 -8.919626 2 N s 289 8.395900 13 C pz
240 -7.934340 10 N pz 14 6.633679 1 N s
315 6.090881 15 H s 131 -6.053833 5 C px
266 -5.046207 12 H s 265 -4.624696 12 H s
Vector 115 Occ=0.000000D+00 E= 3.339602D-01
MO Center= 1.8D-01, -4.0D-01, 9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.449161 16 N s 43 14.269225 2 N s
159 -11.611569 6 C s 14 -11.189754 1 N s
160 -8.018873 6 C px 237 -7.732863 10 N s
238 -6.852817 10 N px 188 -6.244210 7 N s
45 5.660569 2 N py 393 -5.582800 18 O s
Vector 116 Occ=0.000000D+00 E= 3.398993D-01
MO Center= 1.3D-01, -2.3D-01, -7.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.421062 1 N s 43 -14.028689 2 N s
188 -14.069286 7 N s 422 11.593789 19 O s
335 10.689371 16 N s 130 6.954287 5 C s
286 -6.737534 13 C s 191 5.990744 7 N pz
131 -5.663489 5 C px 237 -5.124678 10 N s
Vector 117 Occ=0.000000D+00 E= 3.424161D-01
MO Center= -2.2D-01, -8.5D-02, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.849404 7 N s 335 -7.079641 16 N s
338 6.352966 16 N pz 159 -5.334500 6 C s
238 4.779820 10 N px 286 -4.545989 13 C s
43 4.474588 2 N s 155 -4.414186 6 C s
132 4.313412 5 C py 46 -3.827371 2 N pz
Vector 118 Occ=0.000000D+00 E= 3.476416D-01
MO Center= -1.5D-02, 2.1D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.763232 6 C s 188 -16.646534 7 N s
43 11.186519 2 N s 14 -8.917962 1 N s
16 8.192500 1 N py 286 6.661529 13 C s
237 -5.812890 10 N s 337 5.731396 16 N py
162 -5.438680 6 C pz 239 -4.930828 10 N py
Vector 119 Occ=0.000000D+00 E= 3.516899D-01
MO Center= -4.4D-01, -9.0D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.891808 2 N s 159 -13.247877 6 C s
16 9.064592 1 N py 101 -7.623760 4 O s
337 6.630692 16 N py 393 -5.534849 18 O s
17 5.450406 1 N pz 162 4.992831 6 C pz
188 4.588870 7 N s 44 4.166879 2 N px
Vector 120 Occ=0.000000D+00 E= 3.592817D-01
MO Center= -6.4D-01, -3.3D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.445117 6 C s 188 21.930192 7 N s
130 20.852196 5 C s 43 17.788876 2 N s
237 -13.397604 10 N s 286 -9.198796 13 C s
72 -8.277356 3 O s 289 8.180538 13 C pz
126 8.071569 5 C s 239 7.645834 10 N py
Vector 121 Occ=0.000000D+00 E= 3.646950D-01
MO Center= 6.0D-01, 7.2D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.955134 5 C s 159 -8.850006 6 C s
237 -8.840410 10 N s 43 -8.606763 2 N s
14 5.909057 1 N s 364 5.920417 17 O s
155 -5.782333 6 C s 133 5.693578 5 C pz
217 5.293227 9 H s 15 -4.896457 1 N px
Vector 122 Occ=0.000000D+00 E= 3.729824D-01
MO Center= 7.2D-01, 8.1D-02, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 25.410121 10 N s 335 -20.657959 16 N s
130 14.255618 5 C s 188 -12.224474 7 N s
43 -10.583945 2 N s 338 10.317726 16 N pz
336 8.193340 16 N px 240 6.845953 10 N pz
238 6.165866 10 N px 393 -6.127071 18 O s
Vector 123 Occ=0.000000D+00 E= 3.796231D-01
MO Center= 4.5D-02, 5.1D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.000816 7 N s 14 -18.608897 1 N s
237 14.863544 10 N s 335 -13.365029 16 N s
422 -11.726804 19 O s 43 10.901410 2 N s
282 -10.045945 13 C s 191 -7.671107 7 N pz
190 -7.178014 7 N py 336 6.932685 16 N px
Vector 124 Occ=0.000000D+00 E= 3.917998D-01
MO Center= 3.8D-02, -9.0D-01, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.933617 1 N s 43 -27.888875 2 N s
130 -19.118593 5 C s 286 15.508082 13 C s
16 -13.213485 1 N py 364 -11.380272 17 O s
45 -11.125347 2 N py 335 11.159832 16 N s
237 9.094677 10 N s 15 -8.196251 1 N px
Vector 125 Occ=0.000000D+00 E= 4.026592D-01
MO Center= -1.1D-01, -6.7D-01, -9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.384994 2 N s 101 -13.902762 4 O s
237 13.629144 10 N s 14 -10.967758 1 N s
44 8.479280 2 N px 130 -7.589416 5 C s
335 -7.281247 16 N s 46 -7.233061 2 N pz
159 5.639143 6 C s 337 -5.391157 16 N py
Vector 126 Occ=0.000000D+00 E= 4.085367D-01
MO Center= -2.5D-02, -3.5D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.169831 6 C s 43 -18.884516 2 N s
286 -16.764521 13 C s 130 10.495454 5 C s
188 -9.852046 7 N s 155 8.322073 6 C s
422 7.580797 19 O s 72 6.620078 3 O s
17 -6.369653 1 N pz 16 -6.050552 1 N py
Vector 127 Occ=0.000000D+00 E= 4.223030D-01
MO Center= 3.4D-01, -5.6D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.241051 2 N s 237 -23.978211 10 N s
14 -21.336114 1 N s 335 18.003385 16 N s
15 11.952603 1 N px 45 10.590802 2 N py
16 9.238250 1 N py 130 -7.057919 5 C s
336 -6.607533 16 N px 240 -6.468965 10 N pz
Vector 128 Occ=0.000000D+00 E= 4.231664D-01
MO Center= -5.6D-01, 2.5D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -28.256168 2 N s 14 26.262063 1 N s
335 26.179791 16 N s 237 -19.497858 10 N s
422 -17.631006 19 O s 130 15.079512 5 C s
188 14.985916 7 N s 286 -14.644687 13 C s
15 -11.066345 1 N px 159 9.968940 6 C s
Vector 129 Occ=0.000000D+00 E= 4.353272D-01
MO Center= -1.1D-01, 1.3D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -30.045203 16 N s 188 29.660823 7 N s
422 -21.894587 19 O s 364 12.374547 17 O s
238 10.270454 10 N px 14 8.857517 1 N s
190 -8.204594 7 N py 72 7.651683 3 O s
155 -7.639143 6 C s 338 7.332551 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.538748D-01
MO Center= 1.9D-01, 9.4D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 10.627426 18 O s 422 -10.664013 19 O s
188 9.831713 7 N s 159 7.807260 6 C s
282 -7.811943 13 C s 364 -7.747748 17 O s
337 -7.573747 16 N py 286 -7.146221 13 C s
184 5.476610 7 N s 43 -5.349080 2 N s
Vector 131 Occ=0.000000D+00 E= 4.692226D-01
MO Center= -7.2D-01, -8.5D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.065212 3 O s 101 -16.461696 4 O s
188 -14.295288 7 N s 44 11.518464 2 N px
46 -11.562690 2 N pz 422 11.451788 19 O s
130 8.334219 5 C s 335 8.134854 16 N s
237 -7.906276 10 N s 393 -7.939598 18 O s
Vector 132 Occ=0.000000D+00 E= 4.745172D-01
MO Center= 8.9D-01, -2.0D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 17.572448 17 O s 393 -17.500666 18 O s
337 16.151545 16 N py 101 11.595841 4 O s
72 -10.345942 3 O s 286 -9.682464 13 C s
130 9.107032 5 C s 44 -6.159934 2 N px
46 6.074104 2 N pz 188 -5.754353 7 N s
Vector 133 Occ=0.000000D+00 E= 4.956207D-01
MO Center= -1.3D-01, 5.7D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.603213 16 N s 286 -11.647873 13 C s
422 7.959587 19 O s 43 7.610637 2 N s
237 -7.241633 10 N s 282 -5.574690 13 C s
240 -4.977246 10 N pz 364 -4.975901 17 O s
101 -4.764645 4 O s 16 4.723662 1 N py
Vector 134 Occ=0.000000D+00 E= 5.069261D-01
MO Center= -3.0D-01, 5.0D-01, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.689388 6 C s 155 14.412362 6 C s
188 -8.635334 7 N s 286 -6.775144 13 C s
10 -6.505539 1 N s 126 6.373545 5 C s
422 5.569159 19 O s 14 -4.899664 1 N s
184 -4.790519 7 N s 132 -4.745359 5 C py
center of mass
--------------
x = 0.05235255 y = -0.06573204 z = 0.01385972
moments of inertia (a.u.)
------------------
1923.702589579371 -628.597840680743 -417.710978511695
-628.597840680743 2314.481103728382 -138.004611494027
-417.710978511695 -138.004611494027 3401.867927046227
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.668035 -1.508600 -1.508600 2.349165
1 0 1 0 1.704334 1.392209 1.392209 -1.080083
1 0 0 1 -0.437371 -0.082709 -0.082709 -0.271952
2 2 0 0 -62.128114 -517.691008 -517.691008 973.253901
2 1 1 0 -7.963454 -157.182370 -157.182370 306.401285
2 1 0 1 -3.851858 -105.025345 -105.025345 206.198832
2 0 2 0 -60.711057 -422.550987 -422.550987 784.390917
2 0 1 1 -3.320713 -35.000052 -35.000052 66.679392
2 0 0 2 -55.757186 -142.351802 -142.351802 228.946417
Line search:
step= 1.00 grad=-7.9D-05 hess= 2.7D-05 energy= -768.367750 mode=downhill
new step= 1.44 predicted energy= -768.367755
--------
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 N 7.0000 -0.49719585 -0.83412508 0.19586309
2 N 7.0000 -1.29357295 -1.89912707 -0.19197633
3 O 8.0000 -2.34832597 -2.06718865 0.40490884
4 O 8.0000 -0.83622743 -2.61681952 -1.07384686
5 C 6.0000 0.60146200 -0.51601698 -0.74395051
6 C 6.0000 -1.16629974 0.32184560 0.81976052
7 N 7.0000 -1.10133946 1.50412767 -0.02197977
8 H 1.0000 -2.19379107 0.04479067 1.01972867
9 H 1.0000 -0.67081053 0.56314600 1.75975747
10 N 7.0000 1.19452953 0.73888905 -0.33983174
11 H 1.0000 1.34507449 -1.30007054 -0.72601626
12 H 1.0000 0.21225601 -0.39084281 -1.75283437
13 C 6.0000 0.28075663 1.89860300 -0.28410706
14 H 1.0000 0.63058623 2.55214821 0.50756816
15 H 1.0000 0.30303255 2.42956521 -1.23105097
16 N 7.0000 2.19404715 0.66863681 0.65404783
17 O 8.0000 2.67677511 -0.42737464 0.88270825
18 O 8.0000 2.53151915 1.72857803 1.16020797
19 O 8.0000 -1.72575609 1.17457613 -1.28200480
20 H 1.0000 -2.51398696 1.72787112 -1.29230234
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 920.2030955468
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.3943417948 -1.0654690596 -0.2953323789
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 25326.3
Time prior to 1st pass: 25326.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3677454178 -1.69D+03 3.01D-05 7.13D-05 25518.7
d= 0,ls=0.0,diis 2 -768.3677549020 -9.48D-06 1.32D-05 4.01D-06 25710.9
d= 0,ls=0.0,diis 3 -768.3677540542 8.48D-07 6.07D-06 1.37D-05 25903.1
Total DFT energy = -768.367754054159
One electron energy = -2876.485931542881
Coulomb energy = 1284.240299344084
Exchange-Corr. energy = -96.325217402201
Nuclear repulsion energy = 920.203095546840
Numeric. integr. density = 100.000055634722
Total iterative time = 576.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028225D+01
MO Center= -1.2D+00, 3.2D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452764 6 C s
Vector 14 Occ=2.000000D+00 E=-1.278003D+00
MO Center= 2.3D+00, 6.5D-01, 7.7D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404384 16 N s 356 0.253335 17 O s
385 0.251105 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265551D+00
MO Center= -1.4D+00, -2.0D+00, -2.3D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407305 2 N s 64 0.248404 3 O s
93 0.248724 4 O s
Vector 16 Occ=2.000000D+00 E=-1.121759D+00
MO Center= -1.4D+00, 1.2D+00, -7.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422490 19 O s 180 0.287618 7 N s
418 0.283154 19 O s
Vector 17 Occ=2.000000D+00 E=-1.097886D+00
MO Center= 2.4D+00, 6.7D-01, 8.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353203 18 O s 356 0.348940 17 O s
389 -0.251715 18 O s 360 0.250000 17 O s
329 -0.215161 16 N py 325 -0.152498 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083629D+00
MO Center= -1.5D+00, -2.1D+00, -2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.355105 3 O s 93 -0.345886 4 O s
68 0.255796 3 O s 97 -0.250425 4 O s
36 -0.152954 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035696D+00
MO Center= 2.2D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.308514 10 N s 6 0.242014 1 N s
414 -0.188415 19 O s 122 0.162928 5 C s
233 0.153525 10 N s
Vector 20 Occ=2.000000D+00 E=-9.812534D-01
MO Center= 5.0D-02, -3.0D-01, 3.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.350102 1 N s 229 -0.292477 10 N s
Vector 21 Occ=2.000000D+00 E=-9.109725D-01
MO Center= -8.0D-01, 1.0D+00, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335898 7 N s 414 -0.258529 19 O s
418 -0.197994 19 O s 151 0.170372 6 C s
278 0.166445 13 C s 184 0.157511 7 N s
Vector 22 Occ=2.000000D+00 E=-7.913730D-01
MO Center= 7.3D-01, -5.2D-02, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.329869 5 C s 327 -0.192236 16 N s
Vector 23 Occ=2.000000D+00 E=-7.865904D-01
MO Center= -3.8D-01, 4.7D-01, 6.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.307834 13 C s 151 -0.275802 6 C s
35 0.154694 2 N s
Vector 24 Occ=2.000000D+00 E=-7.150608D-01
MO Center= -1.7D-01, 5.3D-01, -6.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261204 7 N s 151 -0.183544 6 C s
278 -0.176510 13 C s
Vector 25 Occ=2.000000D+00 E=-6.611527D-01
MO Center= 1.2D-02, -5.7D-02, 2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206881 2 N s 229 0.187297 10 N s
6 -0.181892 1 N s 327 -0.172445 16 N s
64 -0.155187 3 O s
Vector 26 Occ=2.000000D+00 E=-6.168650D-01
MO Center= -3.1D-01, 6.2D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.161680 5 C s
Vector 27 Occ=2.000000D+00 E=-6.036921D-01
MO Center= 9.7D-01, 2.3D-01, 2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.162376 16 N s 328 0.163044 16 N px
360 -0.161109 17 O s 385 -0.159842 18 O s
389 -0.159816 18 O s 237 0.152838 10 N s
Vector 28 Occ=2.000000D+00 E=-6.009506D-01
MO Center= 7.5D-01, -8.6D-02, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.182555 17 O s 389 0.179590 18 O s
356 0.170409 17 O s 330 -0.168151 16 N pz
97 0.163620 4 O s 35 -0.162029 2 N s
327 -0.158625 16 N s 385 0.157117 18 O s
Vector 29 Occ=2.000000D+00 E=-5.851301D-01
MO Center= -1.2D-01, -9.9D-02, 4.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.137771 1 N pz
Vector 30 Occ=2.000000D+00 E=-5.790736D-01
MO Center= -3.4D-01, -1.2D+00, -2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.167528 4 O s 68 0.161429 3 O s
93 0.159045 4 O s 36 0.157441 2 N px
38 0.157766 2 N pz 330 0.152211 16 N pz
Vector 31 Occ=2.000000D+00 E=-5.688347D-01
MO Center= 5.7D-01, -1.1D-01, 2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.158128 16 N px
Vector 32 Occ=2.000000D+00 E=-5.572174D-01
MO Center= -8.6D-02, 2.1D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.137176 2 N py 237 0.132872 10 N s
415 -0.129614 19 O px
Vector 33 Occ=2.000000D+00 E=-5.419382D-01
MO Center= 4.5D-01, -4.6D-01, 2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.182989 17 O s 329 0.174653 16 N py
97 0.168442 4 O s 389 -0.168104 18 O s
Vector 34 Occ=2.000000D+00 E=-5.278474D-01
MO Center= -4.1D-01, -6.2D-01, 8.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.176462 3 O s 38 0.165033 2 N pz
97 0.160253 4 O s 65 0.157673 3 O px
Vector 35 Occ=2.000000D+00 E=-5.111120D-01
MO Center= -8.2D-01, 8.1D-01, -5.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181860 19 O s 414 0.157629 19 O s
181 0.150304 7 N px
Vector 36 Occ=2.000000D+00 E=-4.870424D-01
MO Center= -5.5D-01, -1.6D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.174762 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.741025D-01
MO Center= -4.7D-02, 5.9D-01, -5.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.167343 19 O py 123 0.156726 5 C px
Vector 38 Occ=2.000000D+00 E=-4.612669D-01
MO Center= -1.1D-01, 1.3D+00, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.203095 13 C pz 313 -0.175631 15 H s
285 0.155169 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.553858D-01
MO Center= 2.1D-01, 1.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.164828 5 C py 254 -0.160034 11 H s
Vector 40 Occ=2.000000D+00 E=-4.448787D-01
MO Center= -7.8D-01, 5.6D-01, 3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.210423 6 C px 205 -0.182946 8 H s
156 0.165523 6 C px 148 0.150815 6 C px
Vector 41 Occ=2.000000D+00 E=-3.758539D-01
MO Center= 5.1D-01, 1.2D-01, 7.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.170458 17 O pz 229 0.169220 10 N s
363 0.150432 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.582233D-01
MO Center= 8.8D-01, -3.3D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.223055 10 N s 14 -0.174826 1 N s
386 0.169270 18 O px 357 0.159832 17 O px
390 0.153957 18 O px
Vector 43 Occ=2.000000D+00 E=-3.539613D-01
MO Center= -1.2D+00, 1.1D+00, -8.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.276600 19 O py 420 0.265487 19 O py
415 0.207109 19 O px 419 0.194130 19 O px
412 0.191854 19 O py 417 -0.181051 19 O pz
421 -0.173684 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.472532D-01
MO Center= 2.3D+00, 6.0D-01, 8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.247781 18 O pz 359 0.229302 17 O pz
392 -0.224164 18 O pz 43 0.205362 2 N s
363 0.206136 17 O pz 357 -0.196770 17 O px
237 -0.187820 10 N s 361 -0.179115 17 O px
384 -0.170396 18 O pz 386 0.169453 18 O px
Vector 45 Occ=2.000000D+00 E=-3.343689D-01
MO Center= -1.1D+00, -1.9D+00, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.203947 4 O pz 66 0.195976 3 O py
67 -0.189963 3 O pz 100 0.182617 4 O pz
70 0.178555 3 O py 94 0.176908 4 O px
71 -0.169067 3 O pz 335 0.165902 16 N s
98 0.159937 4 O px 159 0.160216 6 C s
Vector 46 Occ=2.000000D+00 E=-3.322917D-01
MO Center= -1.8D-01, -5.6D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.184191 18 O px 95 0.176025 4 O py
390 -0.176851 18 O px 99 0.152363 4 O py
126 0.151839 5 C s
Vector 47 Occ=2.000000D+00 E=-3.230082D-01
MO Center= 1.4D+00, 2.3D-01, 6.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.179446 17 O px 357 0.176797 17 O px
359 0.176779 17 O pz 363 0.170748 17 O pz
387 0.168742 18 O py 358 0.157247 17 O py
Vector 48 Occ=2.000000D+00 E=-3.178385D-01
MO Center= -7.3D-01, -1.4D+00, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.239147 4 O px 66 0.221498 3 O py
98 -0.214979 4 O px 70 0.212902 3 O py
237 0.187546 10 N s 90 -0.166983 4 O px
62 0.152455 3 O py
Vector 49 Occ=2.000000D+00 E=-3.080735D-01
MO Center= -4.2D-01, -7.6D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215181 1 N pz 13 0.180152 1 N pz
67 -0.174554 3 O pz 335 0.163219 16 N s
71 -0.156988 3 O pz 236 0.156002 10 N pz
Vector 50 Occ=2.000000D+00 E=-2.880775D-01
MO Center= -6.7D-01, 6.7D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.244256 7 N py 182 0.236379 7 N py
185 -0.168965 7 N px 178 0.161619 7 N py
Vector 51 Occ=0.000000D+00 E=-8.702563D-02
MO Center= 2.2D+00, 6.5D-01, 6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.469168 6 C s 334 0.331783 16 N pz
332 -0.295474 16 N px 330 0.282564 16 N pz
328 -0.248704 16 N px 286 -0.239339 13 C s
363 -0.206528 17 O pz 392 -0.196317 18 O pz
390 0.189603 18 O px 326 0.186961 16 N pz
Vector 52 Occ=0.000000D+00 E=-7.372129D-02
MO Center= -1.3D+00, -1.9D+00, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.573944 5 C s 159 -0.518452 6 C s
43 0.445070 2 N s 237 -0.312314 10 N s
42 -0.304861 2 N pz 38 -0.263335 2 N pz
16 0.261835 1 N py 286 0.250392 13 C s
41 0.240065 2 N py 40 -0.222330 2 N px
Vector 53 Occ=0.000000D+00 E=-3.119047D-02
MO Center= -2.1D+00, 1.9D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.914127 13 C s 159 2.371441 6 C s
441 -0.891236 20 H s 43 -0.807145 2 N s
207 -0.710378 8 H s 315 -0.700731 15 H s
335 -0.661575 16 N s 305 -0.547873 14 H s
188 -0.539229 7 N s 217 -0.518553 9 H s
Vector 54 Occ=0.000000D+00 E=-4.734848D-03
MO Center= -2.8D-01, 1.5D+00, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.304562 13 C s 217 -1.998591 9 H s
159 1.421606 6 C s 305 -1.396418 14 H s
256 -1.124353 11 H s 237 -1.013694 10 N s
441 0.959095 20 H s 14 -0.867742 1 N s
315 -0.871196 15 H s 132 -0.719201 5 C py
Vector 55 Occ=0.000000D+00 E=-1.244667D-03
MO Center= 1.3D-01, 1.5D+00, -8.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.408518 6 C s 130 -3.670374 5 C s
315 3.288408 15 H s 286 -3.174485 13 C s
266 1.817592 12 H s 289 1.737595 13 C pz
217 -1.620213 9 H s 207 -1.071897 8 H s
305 -1.065062 14 H s 131 0.874926 5 C px
Vector 56 Occ=0.000000D+00 E= 8.392257D-03
MO Center= 2.4D-01, 9.8D-01, -9.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.872519 5 C s 286 -6.179774 13 C s
266 -2.422680 12 H s 315 1.798603 15 H s
305 1.724138 14 H s 256 -1.549932 11 H s
14 -1.506528 1 N s 126 1.408975 5 C s
239 1.107528 10 N py 207 -1.019518 8 H s
Vector 57 Occ=0.000000D+00 E= 1.750613D-02
MO Center= -1.7D+00, 7.3D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.857460 8 H s 159 -2.047261 6 C s
160 1.696068 6 C px 188 -1.689440 7 N s
217 -1.558073 9 H s 161 1.469773 6 C py
130 1.217300 5 C s 335 -1.047057 16 N s
256 -0.968689 11 H s 286 0.868007 13 C s
Vector 58 Occ=0.000000D+00 E= 2.706771D-02
MO Center= 4.1D-01, 6.5D-02, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.102352 6 C s 256 3.586451 11 H s
188 -3.248638 7 N s 217 -3.022615 9 H s
130 -2.901446 5 C s 315 -2.285665 15 H s
305 2.184996 14 H s 266 -2.146794 12 H s
286 -2.079223 13 C s 160 1.863060 6 C px
Vector 59 Occ=0.000000D+00 E= 3.175983D-02
MO Center= -5.3D-01, 1.1D-04, 9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.159695 13 C s 207 -3.829546 8 H s
256 -3.418127 11 H s 160 -2.919584 6 C px
266 2.904383 12 H s 130 -2.424871 5 C s
131 2.434512 5 C px 288 -2.312661 13 C py
217 2.251377 9 H s 188 -1.973680 7 N s
Vector 60 Occ=0.000000D+00 E= 3.794206D-02
MO Center= 2.6D-01, 1.1D+00, -6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.121821 5 C s 266 -5.101375 12 H s
305 -5.085694 14 H s 315 3.967981 15 H s
159 -3.856753 6 C s 289 3.546658 13 C pz
256 3.353198 11 H s 132 2.913720 5 C py
286 2.708408 13 C s 131 -2.646392 5 C px
Vector 61 Occ=0.000000D+00 E= 4.085731D-02
MO Center= 8.7D-01, 1.2D+00, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.276692 6 C s 286 -4.051021 13 C s
305 2.428708 14 H s 160 2.140083 6 C px
217 -2.061619 9 H s 207 1.954493 8 H s
287 1.953574 13 C px 289 -1.943834 13 C pz
43 -1.767860 2 N s 256 -1.316874 11 H s
Vector 62 Occ=0.000000D+00 E= 5.445420D-02
MO Center= -5.2D-01, -1.5D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.663669 6 C s 188 -3.942361 7 N s
286 3.228197 13 C s 162 -2.396835 6 C pz
256 -2.083340 11 H s 43 -2.071299 2 N s
160 1.832985 6 C px 14 -1.678007 1 N s
315 -1.390059 15 H s 130 1.332571 5 C s
Vector 63 Occ=0.000000D+00 E= 6.917890D-02
MO Center= -3.2D-01, 5.7D-01, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.352224 6 C s 130 4.439840 5 C s
266 -4.205973 12 H s 188 -3.232583 7 N s
14 -2.881905 1 N s 162 -2.752506 6 C pz
133 -2.360563 5 C pz 132 1.894609 5 C py
217 1.686262 9 H s 155 1.390577 6 C s
Vector 64 Occ=0.000000D+00 E= 7.281509D-02
MO Center= -6.1D-01, 1.5D+00, 7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.143386 10 N s 286 -4.484779 13 C s
130 -4.333118 5 C s 217 4.145673 9 H s
315 -3.747969 15 H s 289 -3.500098 13 C pz
14 3.447301 1 N s 305 3.205151 14 H s
422 2.848003 19 O s 159 -2.340741 6 C s
Vector 65 Occ=0.000000D+00 E= 8.445579D-02
MO Center= -4.3D-01, 4.0D-01, 4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.152931 5 C s 207 -4.982501 8 H s
237 -4.348900 10 N s 160 -4.134021 6 C px
131 -3.901009 5 C px 188 -2.898145 7 N s
159 2.844957 6 C s 287 2.591723 13 C px
266 -2.345963 12 H s 286 2.319825 13 C s
Vector 66 Occ=0.000000D+00 E= 8.929868D-02
MO Center= -4.3D-01, 3.3D-01, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.209307 5 C s 159 -12.301940 6 C s
160 -5.150958 6 C px 43 4.738025 2 N s
207 -3.860010 8 H s 133 3.504934 5 C pz
14 -3.125823 1 N s 217 2.671447 9 H s
315 -2.600329 15 H s 132 2.543655 5 C py
Vector 67 Occ=0.000000D+00 E= 9.045726D-02
MO Center= 1.7D-01, 9.1D-01, 9.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.496222 13 C s 159 10.121063 6 C s
237 -7.153503 10 N s 188 -5.948830 7 N s
315 -5.884087 15 H s 217 -5.156980 9 H s
160 4.641569 6 C px 14 -3.745239 1 N s
289 -3.259086 13 C pz 305 2.758395 14 H s
Vector 68 Occ=0.000000D+00 E= 9.646417D-02
MO Center= 1.1D-01, -4.4D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.041799 6 C s 130 8.236341 5 C s
335 -7.804444 16 N s 131 -4.970113 5 C px
43 -4.915636 2 N s 256 4.852458 11 H s
207 4.588935 8 H s 237 3.869487 10 N s
132 3.663649 5 C py 305 3.662865 14 H s
Vector 69 Occ=0.000000D+00 E= 9.874817D-02
MO Center= 4.1D-01, 7.6D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.878175 6 C s 188 -6.134755 7 N s
266 5.894071 12 H s 286 -4.689289 13 C s
288 4.277053 13 C py 305 -4.241976 14 H s
43 -3.360945 2 N s 160 3.363392 6 C px
237 3.347687 10 N s 217 -3.114319 9 H s
Vector 70 Occ=0.000000D+00 E= 1.023505D-01
MO Center= -3.5D-01, -7.2D-01, -7.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.810678 1 N s 132 5.029400 5 C py
159 -4.315628 6 C s 188 -4.257093 7 N s
335 -4.272254 16 N s 256 4.245215 11 H s
130 3.696688 5 C s 44 -3.412342 2 N px
45 -3.384058 2 N py 72 -3.302724 3 O s
Vector 71 Occ=0.000000D+00 E= 1.054636D-01
MO Center= 4.8D-01, 1.2D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.969993 13 C s 130 -17.361027 5 C s
14 7.480650 1 N s 132 -4.923546 5 C py
159 -4.837214 6 C s 315 -4.507466 15 H s
288 -4.315665 13 C py 239 -4.059057 10 N py
188 -3.886856 7 N s 237 3.899352 10 N s
Vector 72 Occ=0.000000D+00 E= 1.116224D-01
MO Center= -8.1D-01, 1.1D+00, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.357756 6 C s 286 -12.572517 13 C s
130 -12.280596 5 C s 237 11.977440 10 N s
43 -8.606113 2 N s 162 -5.475812 6 C pz
14 5.388516 1 N s 335 -4.807092 16 N s
16 -3.792593 1 N py 133 -3.808614 5 C pz
Vector 73 Occ=0.000000D+00 E= 1.142414D-01
MO Center= -9.9D-02, 7.9D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.980618 6 C s 217 -8.545652 9 H s
14 -5.946674 1 N s 237 5.534029 10 N s
43 4.849968 2 N s 162 4.439808 6 C pz
266 -3.639170 12 H s 188 3.149670 7 N s
131 -3.131657 5 C px 335 -2.806314 16 N s
Vector 74 Occ=0.000000D+00 E= 1.180511D-01
MO Center= 1.1D+00, 3.5D-01, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.750811 5 C s 286 -7.146404 13 C s
256 -6.312902 11 H s 133 4.060908 5 C pz
43 4.030256 2 N s 337 3.842375 16 N py
393 -3.577101 18 O s 159 -3.373372 6 C s
305 3.371954 14 H s 14 -3.244878 1 N s
Vector 75 Occ=0.000000D+00 E= 1.211810D-01
MO Center= -1.1D+00, 2.1D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 6.950471 8 H s 160 6.164532 6 C px
217 -5.086741 9 H s 188 -4.355734 7 N s
286 -4.053227 13 C s 130 -3.960445 5 C s
315 2.453983 15 H s 72 2.343046 3 O s
422 2.039878 19 O s 133 -2.016861 5 C pz
Vector 76 Occ=0.000000D+00 E= 1.224529D-01
MO Center= -1.8D-01, 9.8D-02, -9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.346866 5 C s 286 -5.852363 13 C s
266 -5.759479 12 H s 43 -5.637516 2 N s
207 4.549780 8 H s 288 4.314359 13 C py
160 3.930694 6 C px 289 -3.947868 13 C pz
315 -3.586518 15 H s 15 -3.406209 1 N px
Vector 77 Occ=0.000000D+00 E= 1.295574D-01
MO Center= -4.6D-01, 1.1D-01, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.811040 6 C s 130 -10.568098 5 C s
160 8.083825 6 C px 237 7.415856 10 N s
289 -6.550552 13 C pz 286 -6.383732 13 C s
207 6.164556 8 H s 335 -5.806942 16 N s
266 5.200188 12 H s 315 -5.149264 15 H s
Vector 78 Occ=0.000000D+00 E= 1.308203D-01
MO Center= -3.4D-01, 1.7D-01, -8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.858932 6 C s 130 -7.760886 5 C s
188 -7.741458 7 N s 315 -6.947444 15 H s
266 6.826472 12 H s 289 -6.012142 13 C pz
305 5.258883 14 H s 133 4.185438 5 C pz
43 -3.886358 2 N s 422 3.425922 19 O s
Vector 79 Occ=0.000000D+00 E= 1.371252D-01
MO Center= 2.3D-01, -1.5D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -6.676790 11 H s 159 6.375183 6 C s
305 4.801340 14 H s 131 4.746700 5 C px
132 -4.426122 5 C py 188 -4.361957 7 N s
337 -3.854931 16 N py 126 3.561121 5 C s
364 -3.283018 17 O s 239 3.221044 10 N py
Vector 80 Occ=0.000000D+00 E= 1.420931D-01
MO Center= 4.4D-01, 1.7D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.717446 13 C s 159 -8.239007 6 C s
256 -5.806849 11 H s 132 -4.815881 5 C py
305 -4.216652 14 H s 72 -4.122640 3 O s
335 -4.113091 16 N s 289 4.036796 13 C pz
188 -3.942314 7 N s 364 -3.487616 17 O s
Vector 81 Occ=0.000000D+00 E= 1.521541D-01
MO Center= -3.8D-01, 4.3D-01, -1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.442166 7 N s 159 -10.725025 6 C s
14 9.373726 1 N s 422 -7.698727 19 O s
237 -6.499160 10 N s 335 5.569189 16 N s
266 4.994479 12 H s 337 -4.770023 16 N py
364 -4.327999 17 O s 393 4.182608 18 O s
Vector 82 Occ=0.000000D+00 E= 1.621936D-01
MO Center= -3.8D-03, -2.9D-02, 8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.210945 2 N s 14 -11.557246 1 N s
159 -8.366103 6 C s 286 7.479152 13 C s
44 6.154355 2 N px 16 5.936578 1 N py
130 -4.949095 5 C s 101 -3.339504 4 O s
72 3.212361 3 O s 217 3.137802 9 H s
Vector 83 Occ=0.000000D+00 E= 1.673721D-01
MO Center= -1.6D-01, -4.6D-01, -2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.715267 2 N s 14 -11.254374 1 N s
130 -7.463942 5 C s 46 7.097172 2 N pz
45 6.350918 2 N py 132 -6.381073 5 C py
72 -6.049895 3 O s 101 5.685973 4 O s
16 4.515080 1 N py 15 4.231458 1 N px
Vector 84 Occ=0.000000D+00 E= 1.686402D-01
MO Center= 4.4D-01, 3.2D-02, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.123513 5 C s 159 -15.567925 6 C s
237 -11.211487 10 N s 335 10.568429 16 N s
337 6.364307 16 N py 393 -5.795313 18 O s
72 -5.451732 3 O s 44 -5.358281 2 N px
101 5.141409 4 O s 14 4.851654 1 N s
Vector 85 Occ=0.000000D+00 E= 1.768742D-01
MO Center= -7.9D-01, 2.5D-01, 6.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.050405 5 C s 286 -9.571510 13 C s
188 9.113868 7 N s 422 -5.685779 19 O s
43 4.432730 2 N s 155 -4.024224 6 C s
288 3.851716 13 C py 190 -3.286190 7 N py
16 3.243803 1 N py 189 3.191912 7 N px
Vector 86 Occ=0.000000D+00 E= 1.775309D-01
MO Center= -4.8D-01, 3.4D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.413940 13 C s 159 -6.042599 6 C s
188 -5.996098 7 N s 335 -5.254856 16 N s
288 -5.138158 13 C py 155 4.432496 6 C s
43 3.923527 2 N s 190 3.434436 7 N py
422 3.433182 19 O s 14 -2.710890 1 N s
Vector 87 Occ=0.000000D+00 E= 1.868633D-01
MO Center= 1.5D-01, 3.8D-01, 2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.594594 10 N s 335 -10.271043 16 N s
188 7.223226 7 N s 286 -6.885482 13 C s
43 5.913971 2 N s 282 -4.801051 13 C s
14 -3.733902 1 N s 161 3.589915 6 C py
240 3.322687 10 N pz 191 -3.022555 7 N pz
Vector 88 Occ=0.000000D+00 E= 1.945944D-01
MO Center= 5.4D-01, 1.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.969331 2 N s 14 -9.288174 1 N s
188 8.445337 7 N s 130 7.984765 5 C s
238 6.049254 10 N px 286 -5.247820 13 C s
237 -4.642571 10 N s 126 4.174243 5 C s
217 -3.723167 9 H s 256 3.617629 11 H s
Vector 89 Occ=0.000000D+00 E= 2.035095D-01
MO Center= 9.8D-01, 3.9D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.862948 6 C s 237 -8.544912 10 N s
335 7.384792 16 N s 188 -6.873522 7 N s
43 -6.675747 2 N s 130 6.251029 5 C s
266 -3.912191 12 H s 338 -3.574946 16 N pz
162 -3.343034 6 C pz 126 2.899449 5 C s
Vector 90 Occ=0.000000D+00 E= 2.068523D-01
MO Center= -1.1D-01, 4.9D-01, -8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 16.839869 13 C s 43 16.706483 2 N s
130 -13.466730 5 C s 159 -8.972199 6 C s
16 4.943415 1 N py 15 4.894711 1 N px
288 -4.398404 13 C py 337 -4.019987 16 N py
160 -3.876169 6 C px 131 3.524469 5 C px
Vector 91 Occ=0.000000D+00 E= 2.092019D-01
MO Center= 9.4D-02, -3.6D-02, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.071107 2 N s 131 4.804973 5 C px
188 4.615851 7 N s 337 4.231320 16 N py
289 -3.344100 13 C pz 393 -3.317392 18 O s
364 3.148921 17 O s 266 3.104823 12 H s
256 -3.008252 11 H s 315 -2.929950 15 H s
Vector 92 Occ=0.000000D+00 E= 2.210311D-01
MO Center= -2.2D-01, 9.8D-01, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -10.132437 16 N s 286 9.344673 13 C s
159 8.192771 6 C s 130 -6.977797 5 C s
160 6.353441 6 C px 207 4.812737 8 H s
14 4.756635 1 N s 337 -4.762247 16 N py
188 -4.216770 7 N s 393 4.078753 18 O s
Vector 93 Occ=0.000000D+00 E= 2.227315D-01
MO Center= -4.1D-01, -3.5D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.313544 6 C s 130 6.947018 5 C s
335 -5.682003 16 N s 188 -5.271464 7 N s
15 -4.536556 1 N px 162 -4.365222 6 C pz
44 4.109582 2 N px 14 -3.824914 1 N s
133 3.832789 5 C pz 43 -3.765815 2 N s
Vector 94 Occ=0.000000D+00 E= 2.312273D-01
MO Center= -4.1D-01, 1.8D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.233793 2 N s 335 7.131987 16 N s
237 -5.264843 10 N s 161 4.869925 6 C py
130 -4.437838 5 C s 191 -4.373202 7 N pz
188 4.260525 7 N s 17 4.051761 1 N pz
159 -3.859125 6 C s 131 -3.611102 5 C px
Vector 95 Occ=0.000000D+00 E= 2.378371D-01
MO Center= 4.6D-02, 1.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.706747 6 C s 286 -16.920203 13 C s
160 9.295043 6 C px 43 -6.781363 2 N s
130 -6.588587 5 C s 16 -5.770841 1 N py
188 -4.610939 7 N s 289 -4.610902 13 C pz
131 4.367612 5 C px 162 -4.367021 6 C pz
Vector 96 Occ=0.000000D+00 E= 2.402905D-01
MO Center= -2.0D-01, 3.9D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.985907 6 C s 130 -10.922011 5 C s
132 -5.992839 5 C py 335 -5.783148 16 N s
237 4.136953 10 N s 239 -3.874371 10 N py
43 -3.813296 2 N s 189 3.531137 7 N px
287 3.462220 13 C px 190 3.220329 7 N py
Vector 97 Occ=0.000000D+00 E= 2.448137D-01
MO Center= -2.4D-01, -1.7D-01, -6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.769887 5 C s 335 -11.613732 16 N s
14 -9.168415 1 N s 159 -8.954316 6 C s
132 5.005774 5 C py 131 -4.942560 5 C px
207 4.558815 8 H s 217 -4.107506 9 H s
133 3.821465 5 C pz 162 3.471069 6 C pz
Vector 98 Occ=0.000000D+00 E= 2.523757D-01
MO Center= -9.7D-02, 1.6D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.152625 6 C s 130 -31.022509 5 C s
160 8.094798 6 C px 217 -6.677317 9 H s
132 -6.625195 5 C py 188 -6.561421 7 N s
15 6.327397 1 N px 14 -5.762475 1 N s
155 4.646708 6 C s 17 -4.140816 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.580897D-01
MO Center= -2.6D-01, -2.9D-01, 1.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -9.732069 16 N s 159 8.891118 6 C s
188 8.039985 7 N s 43 -7.222219 2 N s
190 -6.221500 7 N py 16 -6.033222 1 N py
422 -5.790424 19 O s 238 5.177982 10 N px
160 4.452413 6 C px 130 3.765662 5 C s
Vector 100 Occ=0.000000D+00 E= 2.627652D-01
MO Center= 1.6D-01, 7.1D-01, 7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 30.478974 13 C s 130 -17.280105 5 C s
159 -16.025031 6 C s 335 -12.772321 16 N s
14 11.860437 1 N s 288 -6.929557 13 C py
188 -6.720100 7 N s 238 5.902817 10 N px
132 -4.773106 5 C py 16 4.443478 1 N py
Vector 101 Occ=0.000000D+00 E= 2.650070D-01
MO Center= 4.1D-01, -6.2D-03, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.367443 13 C s 159 -12.046823 6 C s
130 7.011566 5 C s 160 -6.340451 6 C px
288 -5.994505 13 C py 335 -5.686994 16 N s
289 5.565882 13 C pz 337 -5.565237 16 N py
207 -4.343359 8 H s 161 -4.186445 6 C py
Vector 102 Occ=0.000000D+00 E= 2.689524D-01
MO Center= 5.7D-01, 7.1D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.121702 13 C s 237 -15.028187 10 N s
335 9.228649 16 N s 14 8.547444 1 N s
159 -8.535691 6 C s 43 -6.473089 2 N s
289 5.521869 13 C pz 160 -4.873232 6 C px
16 -4.366829 1 N py 305 -4.350918 14 H s
Vector 103 Occ=0.000000D+00 E= 2.798100D-01
MO Center= 5.4D-01, 1.9D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 6.277531 16 N s 289 -3.938866 13 C pz
238 -3.904819 10 N px 159 -3.835217 6 C s
315 -3.512795 15 H s 43 3.352231 2 N s
288 2.770219 13 C py 314 -2.684094 15 H s
237 2.555896 10 N s 239 -2.486307 10 N py
Vector 104 Occ=0.000000D+00 E= 2.819070D-01
MO Center= 5.1D-01, 1.4D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 20.951807 10 N s 130 -18.623835 5 C s
335 -15.475745 16 N s 160 7.761330 6 C px
133 -7.604790 5 C pz 289 6.971317 13 C pz
207 5.429387 8 H s 336 5.072722 16 N px
305 -5.043108 14 H s 315 4.879389 15 H s
Vector 105 Occ=0.000000D+00 E= 2.839785D-01
MO Center= -3.2D-01, 5.3D-01, -7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.966782 13 C s 130 -8.998042 5 C s
191 8.190991 7 N pz 335 6.511312 16 N s
159 -6.456438 6 C s 14 -6.224940 1 N s
289 -6.081209 13 C pz 422 6.083069 19 O s
239 -5.689599 10 N py 315 -5.703965 15 H s
Vector 106 Occ=0.000000D+00 E= 2.940161D-01
MO Center= -3.1D-01, 1.8D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.727822 2 N s 130 -16.470018 5 C s
335 16.443923 16 N s 286 -12.894602 13 C s
16 9.188571 1 N py 131 7.682720 5 C px
15 7.315236 1 N px 240 -7.337910 10 N pz
188 6.918310 7 N s 132 -6.539919 5 C py
Vector 107 Occ=0.000000D+00 E= 2.954188D-01
MO Center= -4.2D-01, -5.5D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.759441 2 N s 14 -21.167300 1 N s
286 17.748105 13 C s 130 -15.899922 5 C s
335 -12.403191 16 N s 237 12.163619 10 N s
239 -7.868443 10 N py 132 -6.456971 5 C py
101 -6.274988 4 O s 44 5.578609 2 N px
Vector 108 Occ=0.000000D+00 E= 3.008303D-01
MO Center= -1.2D-02, 1.6D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 33.559437 16 N s 237 -29.972139 10 N s
159 -16.589479 6 C s 43 13.366476 2 N s
286 11.730375 13 C s 188 11.458464 7 N s
240 -9.344742 10 N pz 338 -6.527846 16 N pz
162 6.238890 6 C pz 130 -6.178946 5 C s
Vector 109 Occ=0.000000D+00 E= 3.090415D-01
MO Center= 3.9D-01, 5.3D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.726171 2 N s 188 -17.215925 7 N s
14 -16.217333 1 N s 159 14.904981 6 C s
237 -11.936425 10 N s 239 8.489778 10 N py
130 8.381070 5 C s 337 -7.526992 16 N py
16 7.037164 1 N py 155 4.925937 6 C s
Vector 110 Occ=0.000000D+00 E= 3.127115D-01
MO Center= 1.4D-01, -1.9D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.379144 2 N s 335 -26.484215 16 N s
14 -20.971680 1 N s 130 20.673851 5 C s
16 8.491606 1 N py 237 7.514822 10 N s
46 6.997824 2 N pz 45 6.951802 2 N py
240 6.903079 10 N pz 72 -6.260103 3 O s
Vector 111 Occ=0.000000D+00 E= 3.165295D-01
MO Center= 2.1D-02, -6.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 9.851014 11 H s 131 -9.495042 5 C px
43 9.347707 2 N s 15 9.284603 1 N px
188 9.226583 7 N s 266 -9.068146 12 H s
160 -8.519543 6 C px 132 8.331617 5 C py
159 -7.655612 6 C s 14 -6.589286 1 N s
Vector 112 Occ=0.000000D+00 E= 3.176793D-01
MO Center= 2.8D-01, 1.3D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.967153 2 N s 14 -8.849643 1 N s
289 6.861281 13 C pz 133 6.030818 5 C pz
16 5.935625 1 N py 266 5.721463 12 H s
72 -5.394592 3 O s 126 -5.275886 5 C s
46 4.602373 2 N pz 315 4.378712 15 H s
Vector 113 Occ=0.000000D+00 E= 3.231649D-01
MO Center= 3.1D-01, -8.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 21.319841 16 N s 43 17.615272 2 N s
237 -15.457470 10 N s 14 -10.569224 1 N s
286 -8.029380 13 C s 45 6.339683 2 N py
336 -6.233901 16 N px 44 6.078475 2 N px
188 5.521382 7 N s 15 5.354545 1 N px
Vector 114 Occ=0.000000D+00 E= 3.303217D-01
MO Center= 3.8D-01, -4.8D-02, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 13.931905 16 N s 237 -11.395659 10 N s
43 -9.172816 2 N s 289 8.285155 13 C pz
240 -7.795203 10 N pz 14 6.835381 1 N s
131 -6.126386 5 C px 315 6.028503 15 H s
266 -5.124388 12 H s 265 -4.659841 12 H s
Vector 115 Occ=0.000000D+00 E= 3.338259D-01
MO Center= 1.6D-01, -3.8D-01, 8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 19.021501 16 N s 43 13.967424 2 N s
159 -11.809159 6 C s 14 -10.918950 1 N s
237 -8.272353 10 N s 160 -8.080860 6 C px
238 -6.968492 10 N px 188 -5.899662 7 N s
45 5.617057 2 N py 393 -5.572662 18 O s
Vector 116 Occ=0.000000D+00 E= 3.398706D-01
MO Center= 1.4D-01, -2.3D-01, 4.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.447701 1 N s 188 -14.349574 7 N s
43 -14.178066 2 N s 422 11.614999 19 O s
335 10.827266 16 N s 130 6.893569 5 C s
286 -6.625264 13 C s 191 6.012047 7 N pz
131 -5.628011 5 C px 237 -5.066620 10 N s
Vector 117 Occ=0.000000D+00 E= 3.423522D-01
MO Center= -2.2D-01, -6.9D-02, -2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.810131 7 N s 335 -6.715264 16 N s
338 6.309826 16 N pz 159 -5.374257 6 C s
238 4.755619 10 N px 286 -4.700339 13 C s
155 -4.431538 6 C s 43 4.398679 2 N s
132 4.329097 5 C py 46 -3.780041 2 N pz
Vector 118 Occ=0.000000D+00 E= 3.476410D-01
MO Center= -1.7D-02, 2.2D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.811079 6 C s 188 -16.632788 7 N s
43 11.209186 2 N s 14 -8.994023 1 N s
16 8.190620 1 N py 286 6.627888 13 C s
237 -5.783976 10 N s 337 5.705426 16 N py
162 -5.461863 6 C pz 239 -4.928800 10 N py
Vector 119 Occ=0.000000D+00 E= 3.516692D-01
MO Center= -4.4D-01, -9.0D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.017656 2 N s 159 -13.216370 6 C s
16 9.128556 1 N py 101 -7.634181 4 O s
337 6.634047 16 N py 393 -5.531413 18 O s
17 5.454207 1 N pz 162 4.982195 6 C pz
188 4.571686 7 N s 237 -4.270662 10 N s
Vector 120 Occ=0.000000D+00 E= 3.592260D-01
MO Center= -6.4D-01, -3.4D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.423577 6 C s 188 21.853709 7 N s
130 21.139517 5 C s 43 17.579498 2 N s
237 -13.396522 10 N s 286 -9.209248 13 C s
72 -8.293809 3 O s 289 8.178029 13 C pz
126 8.066501 5 C s 239 7.662345 10 N py
Vector 121 Occ=0.000000D+00 E= 3.646821D-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
----- ------------ --------------- ----- ------------ ---------------
130 20.687828 5 C s 43 -8.836670 2 N s
237 -8.862903 10 N s 159 -8.605893 6 C s
14 6.032125 1 N s 364 5.935969 17 O s
155 -5.743435 6 C s 133 5.693571 5 C pz
217 5.274469 9 H s 15 -4.963001 1 N px
Vector 122 Occ=0.000000D+00 E= 3.728867D-01
MO Center= 7.2D-01, 8.3D-02, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 25.458819 10 N s 335 -20.717743 16 N s
130 14.277258 5 C s 188 -12.473470 7 N s
43 -10.794158 2 N s 338 10.284665 16 N pz
336 8.209209 16 N px 240 6.853600 10 N pz
238 6.120611 10 N px 393 -6.094427 18 O s
Vector 123 Occ=0.000000D+00 E= 3.796350D-01
MO Center= 5.0D-02, 5.1D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.904152 7 N s 14 -18.584428 1 N s
237 14.967160 10 N s 335 -13.501327 16 N s
422 -11.659431 19 O s 43 10.815845 2 N s
282 -10.027409 13 C s 191 -7.643621 7 N pz
190 -7.154898 7 N py 336 6.962023 16 N px
Vector 124 Occ=0.000000D+00 E= 3.916413D-01
MO Center= 4.4D-02, -9.0D-01, 3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.898001 1 N s 43 -27.739863 2 N s
130 -19.117325 5 C s 286 15.536506 13 C s
16 -13.207139 1 N py 364 -11.358874 17 O s
45 -11.112296 2 N py 335 11.127057 16 N s
237 9.123764 10 N s 15 -8.216412 1 N px
Vector 125 Occ=0.000000D+00 E= 4.027692D-01
MO Center= -1.0D-01, -6.7D-01, -9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.185780 2 N s 101 -13.893101 4 O s
237 13.711527 10 N s 14 -10.956453 1 N s
44 8.489347 2 N px 130 -7.443522 5 C s
335 -7.383024 16 N s 46 -7.252825 2 N pz
159 5.859925 6 C s 15 -5.378852 1 N px
Vector 126 Occ=0.000000D+00 E= 4.084057D-01
MO Center= -1.0D-02, -3.4D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.225157 6 C s 43 19.688113 2 N s
286 16.766739 13 C s 130 -10.538146 5 C s
188 9.868236 7 N s 155 -8.302178 6 C s
422 -7.583142 19 O s 72 -6.631089 3 O s
17 6.512239 1 N pz 16 6.273766 1 N py
Vector 127 Occ=0.000000D+00 E= 4.221484D-01
MO Center= 3.1D-01, -6.0D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.074243 2 N s 14 -23.079472 1 N s
237 -22.484863 10 N s 335 15.685238 16 N s
15 12.770922 1 N px 45 11.026541 2 N py
16 9.905063 1 N py 130 -7.962443 5 C s
240 -6.144217 10 N pz 72 -6.095965 3 O s
Vector 128 Occ=0.000000D+00 E= 4.231206D-01
MO Center= -5.4D-01, 2.8D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 27.443744 16 N s 43 -25.818762 2 N s
14 24.716520 1 N s 237 -21.134347 10 N s
422 -17.992107 19 O s 188 15.199360 7 N s
130 14.490643 5 C s 286 -14.289351 13 C s
15 -10.208222 1 N px 159 10.050992 6 C s
Vector 129 Occ=0.000000D+00 E= 4.354000D-01
MO Center= -1.2D-01, 1.2D-01, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -30.269869 16 N s 188 29.615888 7 N s
422 -21.835579 19 O s 364 12.479335 17 O s
238 10.221340 10 N px 14 9.140511 1 N s
190 -8.213401 7 N py 72 7.806998 3 O s
155 -7.643506 6 C s 338 7.356991 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.539141D-01
MO Center= 2.0D-01, 9.4D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 10.691521 18 O s 422 -10.672679 19 O s
188 9.820340 7 N s 159 7.843971 6 C s
282 -7.795372 13 C s 364 -7.833870 17 O s
337 -7.649284 16 N py 286 -7.120949 13 C s
184 5.463305 7 N s 43 -5.302476 2 N s
Vector 131 Occ=0.000000D+00 E= 4.691960D-01
MO Center= -7.0D-01, -8.2D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.947348 3 O s 101 -16.365963 4 O s
188 -14.401829 7 N s 44 11.478215 2 N px
46 -11.495442 2 N pz 422 11.523187 19 O s
130 8.420651 5 C s 335 8.306855 16 N s
393 -8.085389 18 O s 237 -7.958265 10 N s
Vector 132 Occ=0.000000D+00 E= 4.744513D-01
MO Center= 8.7D-01, -2.2D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 17.479846 17 O s 393 -17.412495 18 O s
337 16.087879 16 N py 101 11.739050 4 O s
72 -10.483675 3 O s 286 -9.877705 13 C s
130 9.162684 5 C s 44 -6.272525 2 N px
46 6.155687 2 N pz 188 -5.636443 7 N s
Vector 133 Occ=0.000000D+00 E= 4.956398D-01
MO Center= -1.3D-01, 5.6D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.616180 16 N s 286 -11.695649 13 C s
422 7.963655 19 O s 43 7.597478 2 N s
237 -7.257470 10 N s 282 -5.600391 13 C s
240 -4.977822 10 N pz 364 -4.966666 17 O s
101 -4.839577 4 O s 16 4.723586 1 N py
Vector 134 Occ=0.000000D+00 E= 5.068599D-01
MO Center= -3.0D-01, 5.0D-01, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.625204 6 C s 155 14.415977 6 C s
188 -8.668136 7 N s 286 -6.599113 13 C s
10 -6.509447 1 N s 126 6.381576 5 C s
422 5.577145 19 O s 14 -4.877724 1 N s
132 -4.800862 5 C py 184 -4.806615 7 N s
center of mass
--------------
x = 0.05285225 y = -0.06557140 z = 0.01360291
moments of inertia (a.u.)
------------------
1923.390938816171 -627.966825203075 -416.939769042323
-627.966825203075 2313.503938430037 -137.681987511234
-416.939769042323 -137.681987511234 3401.646051961677
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.672169 -1.533255 -1.533255 2.394342
1 0 1 0 1.703264 1.384366 1.384366 -1.065469
1 0 0 1 -0.436764 -0.070716 -0.070716 -0.295332
2 2 0 0 -62.136464 -517.586574 -517.586574 973.036684
2 1 1 0 -7.960422 -157.018261 -157.018261 306.076100
2 1 0 1 -3.854428 -104.836525 -104.836525 205.818621
2 0 2 0 -60.711452 -422.613086 -422.613086 784.514720
2 0 1 1 -3.320333 -34.927576 -34.927576 66.534819
2 0 0 2 -55.753279 -142.215470 -142.215470 228.677662
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.939564 -1.576268 0.370128 0.000149 -0.000338 0.000436
2 N -2.444498 -3.588830 -0.362783 -0.000071 0.000276 -0.000429
3 O -4.437693 -3.906420 0.765167 -0.000177 0.000057 0.000413
4 O -1.580241 -4.945072 -2.029276 0.000351 0.000017 -0.000089
5 C 1.136598 -0.975131 -1.405863 0.000011 -0.000190 -0.001035
6 C -2.203987 0.608200 1.549123 -0.000603 0.000455 0.000385
7 N -2.081230 2.842389 -0.041536 -0.000274 -0.000234 0.000178
8 H -4.145664 0.084642 1.927008 0.000032 -0.000054 0.000131
9 H -1.267648 1.064192 3.325459 0.000275 -0.000219 -0.000177
10 N 2.257334 1.396298 -0.642189 -0.000108 0.000143 -0.000357
11 H 2.541822 -2.456777 -1.371972 0.000257 0.000115 0.000417
12 H 0.401106 -0.738586 -3.312377 -0.000019 0.000252 0.000112
13 C 0.530553 3.587839 -0.536884 -0.000173 -0.000201 0.000247
14 H 1.191635 4.822861 0.959165 0.000003 0.000192 -0.000158
15 H 0.572648 4.591213 -2.326349 0.000156 -0.000112 -0.000189
16 N 4.146148 1.263540 1.235971 -0.000008 0.000057 0.000524
17 O 5.058371 -0.807621 1.668077 -0.000058 -0.001016 -0.000082
18 O 4.783878 3.266539 2.192475 -0.000125 0.000667 -0.000174
19 O -3.261206 2.219627 -2.422638 0.000451 0.000361 -0.000320
20 H -4.750746 3.265203 -2.442097 -0.000069 -0.000229 0.000165
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.48 | 510.08 |
----------------------------------------
| WALL | 0.47 | 510.12 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -768.36775405 -5.5D-05 0.00088 0.00015 0.00547 0.02092 26484.0
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 1.38523 -0.00030
2 Stretch 1 5 1.48037 0.00016
3 Stretch 1 6 1.47418 0.00011
4 Stretch 2 3 1.22353 0.00035
5 Stretch 2 4 1.22554 0.00018
6 Stretch 5 10 1.44562 -0.00028
7 Stretch 5 11 1.08075 0.00010
8 Stretch 5 12 1.08858 -0.00007
9 Stretch 6 7 1.45277 0.00006
10 Stretch 6 8 1.08281 0.00001
11 Stretch 6 9 1.08965 -0.00007
12 Stretch 7 13 1.46100 0.00005
13 Stretch 7 19 1.44436 -0.00007
14 Stretch 10 13 1.47751 -0.00003
15 Stretch 10 16 1.41130 0.00007
16 Stretch 13 14 1.08455 0.00000
17 Stretch 13 15 1.08587 0.00011
18 Stretch 16 17 1.21924 0.00088
19 Stretch 16 18 1.22211 0.00047
20 Stretch 19 20 0.96309 -0.00008
21 Bend 1 2 3 117.68569 -0.00008
22 Bend 1 2 4 115.92291 -0.00014
23 Bend 1 5 10 108.27225 -0.00007
24 Bend 1 5 11 110.13367 -0.00002
25 Bend 1 5 12 110.34903 0.00009
26 Bend 1 6 7 111.87838 -0.00015
27 Bend 1 6 8 107.95160 0.00004
28 Bend 1 6 9 109.41138 -0.00009
29 Bend 2 1 5 114.46448 -0.00006
30 Bend 2 1 6 117.41445 0.00001
31 Bend 3 2 4 126.32057 0.00022
32 Bend 5 1 6 115.91437 0.00004
33 Bend 5 10 13 115.98799 0.00014
34 Bend 5 10 16 116.37235 -0.00016
35 Bend 6 7 13 111.46838 -0.00002
36 Bend 6 7 19 107.48434 0.00017
37 Bend 7 6 8 110.95646 0.00010
38 Bend 7 6 9 107.41434 0.00009
39 Bend 7 13 10 112.32710 -0.00001
40 Bend 7 13 14 109.68655 -0.00005
41 Bend 7 13 15 107.93230 0.00014
42 Bend 7 19 20 103.41895 -0.00005
43 Bend 8 6 9 109.19848 0.00001
44 Bend 10 5 11 110.05056 -0.00010
45 Bend 10 5 12 107.81486 -0.00003
46 Bend 10 13 14 107.51936 0.00009
47 Bend 10 13 15 109.76871 -0.00015
48 Bend 10 16 17 117.20812 -0.00021
49 Bend 10 16 18 116.36349 -0.00020
50 Bend 11 5 12 110.16988 0.00012
51 Bend 13 7 19 108.30373 -0.00018
52 Bend 13 10 16 116.77690 0.00002
53 Bend 14 13 15 109.59046 -0.00002
54 Bend 17 16 18 126.34443 0.00041
55 Torsion 1 5 10 13 -58.05285 -0.00008
56 Torsion 1 5 10 16 85.18306 -0.00009
57 Torsion 1 6 7 13 -60.14060 0.00007
58 Torsion 1 6 7 19 58.39436 -0.00006
59 Torsion 2 1 5 10 170.18677 0.00003
60 Torsion 2 1 5 11 -69.44184 -0.00015
61 Torsion 2 1 5 12 52.40583 0.00005
62 Torsion 2 1 6 7 -112.67723 -0.00000
63 Torsion 2 1 6 8 9.68298 0.00006
64 Torsion 2 1 6 9 128.41207 0.00004
65 Torsion 3 2 1 5 -167.39706 -0.00009
66 Torsion 3 2 1 6 -26.42317 -0.00009
67 Torsion 4 2 1 5 15.46820 0.00005
68 Torsion 4 2 1 6 156.44209 0.00005
69 Torsion 5 1 6 7 27.73837 -0.00005
70 Torsion 5 1 6 8 150.09858 0.00001
71 Torsion 5 1 6 9 -91.17233 -0.00000
72 Torsion 5 10 13 7 27.31453 0.00008
73 Torsion 5 10 13 14 148.08037 0.00007
74 Torsion 5 10 13 15 -92.77102 0.00001
75 Torsion 5 10 16 17 15.29280 -0.00009
76 Torsion 5 10 16 18 -167.82518 -0.00009
77 Torsion 6 1 5 10 28.60883 0.00004
78 Torsion 6 1 5 11 148.98021 -0.00013
79 Torsion 6 1 5 12 -89.17211 0.00007
80 Torsion 6 7 13 10 32.21796 0.00011
81 Torsion 6 7 13 14 -87.29129 0.00003
82 Torsion 6 7 13 15 153.36308 0.00001
83 Torsion 6 7 19 20 113.32939 -0.00012
84 Torsion 7 13 10 16 -115.76977 0.00016
85 Torsion 8 6 7 13 179.23186 0.00005
86 Torsion 8 6 7 19 -62.23319 -0.00008
87 Torsion 9 6 7 13 59.94533 -0.00008
88 Torsion 9 6 7 19 178.48029 -0.00020
89 Torsion 10 13 7 19 -85.82543 0.00002
90 Torsion 11 5 10 13 -178.47606 0.00004
91 Torsion 11 5 10 16 -35.24015 0.00003
92 Torsion 12 5 10 13 61.33710 -0.00003
93 Torsion 12 5 10 16 -155.42699 -0.00003
94 Torsion 13 7 19 20 -126.11576 -0.00014
95 Torsion 13 10 16 17 158.23478 -0.00005
96 Torsion 13 10 16 18 -24.88320 -0.00005
97 Torsion 14 13 7 19 154.66533 -0.00006
98 Torsion 14 13 10 16 4.99607 0.00015
99 Torsion 15 13 7 19 35.31969 -0.00007
100 Torsion 15 13 10 16 124.14468 0.00009
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 26485.1
Time prior to 1st pass: 26485.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3676565152 -1.69D+03 1.03D-04 6.75D-04 26677.3
d= 0,ls=0.0,diis 2 -768.3677726039 -1.16D-04 3.04D-05 1.42D-05 26869.5
d= 0,ls=0.0,diis 3 -768.3677716704 9.34D-07 1.27D-05 3.32D-05 27061.6
d= 0,ls=0.0,diis 4 -768.3677743743 -2.70D-06 7.60D-06 4.99D-06 27253.8
d= 0,ls=0.0,diis 5 -768.3677748079 -4.34D-07 3.25D-06 4.60D-07 27445.9
Total DFT energy = -768.367774807888
One electron energy = -2875.896536387525
Coulomb energy = 1283.939598538584
Exchange-Corr. energy = -96.325236408580
Nuclear repulsion energy = 919.914399449632
Numeric. integr. density = 100.000058045879
Total iterative time = 960.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028227D+01
MO Center= -1.2D+00, 3.2D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452764 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277866D+00
MO Center= 2.3D+00, 6.5D-01, 7.6D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404383 16 N s 356 0.253639 17 O s
385 0.250742 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265775D+00
MO Center= -1.4D+00, -2.0D+00, -2.3D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407282 2 N s 64 0.248721 3 O s
93 0.248439 4 O s
Vector 16 Occ=2.000000D+00 E=-1.121721D+00
MO Center= -1.4D+00, 1.2D+00, -7.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422327 19 O s 180 0.287756 7 N s
418 0.283075 19 O s
Vector 17 Occ=2.000000D+00 E=-1.097482D+00
MO Center= 2.4D+00, 6.7D-01, 8.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353411 18 O s 356 0.348809 17 O s
389 -0.251771 18 O s 360 0.249806 17 O s
329 -0.215138 16 N py 325 -0.152486 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083770D+00
MO Center= -1.5D+00, -2.1D+00, -2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354959 3 O s 93 -0.346001 4 O s
68 0.255729 3 O s 97 -0.250424 4 O s
36 -0.153590 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035666D+00
MO Center= 2.2D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307723 10 N s 6 0.242950 1 N s
414 -0.188791 19 O s 122 0.162820 5 C s
233 0.153239 10 N s
Vector 20 Occ=2.000000D+00 E=-9.814426D-01
MO Center= 5.6D-02, -3.0D-01, 3.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.349550 1 N s 229 -0.293095 10 N s
Vector 21 Occ=2.000000D+00 E=-9.112890D-01
MO Center= -8.0D-01, 1.0D+00, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335887 7 N s 414 -0.258678 19 O s
418 -0.198031 19 O s 151 0.169913 6 C s
278 0.166621 13 C s 184 0.157270 7 N s
Vector 22 Occ=2.000000D+00 E=-7.915038D-01
MO Center= 7.2D-01, -6.3D-02, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.330814 5 C s 327 -0.191080 16 N s
Vector 23 Occ=2.000000D+00 E=-7.866629D-01
MO Center= -3.8D-01, 4.7D-01, 6.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.307801 13 C s 151 -0.277557 6 C s
35 0.153704 2 N s
Vector 24 Occ=2.000000D+00 E=-7.150551D-01
MO Center= -1.7D-01, 5.3D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261151 7 N s 151 -0.182545 6 C s
278 -0.177256 13 C s
Vector 25 Occ=2.000000D+00 E=-6.612315D-01
MO Center= 1.5D-02, -5.7D-02, 2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206838 2 N s 229 0.187532 10 N s
6 -0.181796 1 N s 327 -0.172909 16 N s
64 -0.155193 3 O s
Vector 26 Occ=2.000000D+00 E=-6.170013D-01
MO Center= -3.3D-01, 6.2D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.160203 5 C s
Vector 27 Occ=2.000000D+00 E=-6.035631D-01
MO Center= 8.9D-01, 1.9D-01, 1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.161418 16 N px 327 0.155145 16 N s
360 -0.153223 17 O s 385 -0.153057 18 O s
389 -0.152261 18 O s 237 0.150100 10 N s
Vector 28 Occ=2.000000D+00 E=-6.008343D-01
MO Center= 8.3D-01, -5.8D-02, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.189813 17 O s 389 0.186729 18 O s
356 0.177134 17 O s 327 -0.166006 16 N s
330 -0.165744 16 N pz 385 0.164250 18 O s
97 0.160085 4 O s 35 -0.159044 2 N s
Vector 29 Occ=2.000000D+00 E=-5.853076D-01
MO Center= -1.3D-01, -1.1D-01, 3.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.138469 1 N pz
Vector 30 Occ=2.000000D+00 E=-5.791668D-01
MO Center= -3.3D-01, -1.1D+00, -1.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.166716 4 O s 68 0.163390 3 O s
93 0.158049 4 O s 36 0.157129 2 N px
38 0.155911 2 N pz 330 0.154051 16 N pz
Vector 31 Occ=2.000000D+00 E=-5.688220D-01
MO Center= 5.8D-01, -1.0D-01, 2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.157452 16 N px
Vector 32 Occ=2.000000D+00 E=-5.572984D-01
MO Center= -1.0D-01, 2.0D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.137597 2 N py 237 0.132542 10 N s
415 -0.129504 19 O px
Vector 33 Occ=2.000000D+00 E=-5.418902D-01
MO Center= 4.5D-01, -4.7D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.183072 17 O s 329 0.174721 16 N py
97 0.168988 4 O s 389 -0.168091 18 O s
Vector 34 Occ=2.000000D+00 E=-5.278898D-01
MO Center= -3.9D-01, -6.1D-01, 9.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.174746 3 O s 38 0.164406 2 N pz
97 0.159795 4 O s 65 0.156803 3 O px
Vector 35 Occ=2.000000D+00 E=-5.111769D-01
MO Center= -8.2D-01, 8.1D-01, -5.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181757 19 O s 414 0.157638 19 O s
181 0.150418 7 N px
Vector 36 Occ=2.000000D+00 E=-4.872129D-01
MO Center= -5.6D-01, -1.6D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.174974 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.741095D-01
MO Center= -3.6D-02, 6.0D-01, -5.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.166275 19 O py 123 0.156262 5 C px
Vector 38 Occ=2.000000D+00 E=-4.611752D-01
MO Center= -1.2D-01, 1.3D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.200394 13 C pz 313 -0.174287 15 H s
285 0.153412 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.554485D-01
MO Center= 2.1D-01, 1.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.164851 5 C py 254 -0.160250 11 H s
Vector 40 Occ=2.000000D+00 E=-4.449573D-01
MO Center= -7.9D-01, 5.6D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.210294 6 C px 205 -0.183097 8 H s
156 0.165264 6 C px 148 0.150687 6 C px
Vector 41 Occ=2.000000D+00 E=-3.758053D-01
MO Center= 5.0D-01, 1.2D-01, 7.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.168743 10 N s 359 0.169449 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.582387D-01
MO Center= 8.8D-01, -3.4D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.222584 10 N s 14 -0.174908 1 N s
386 0.169411 18 O px 357 0.160203 17 O px
390 0.154014 18 O px
Vector 43 Occ=2.000000D+00 E=-3.540865D-01
MO Center= -1.2D+00, 1.1D+00, -8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.277130 19 O py 420 0.265969 19 O py
415 0.207947 19 O px 419 0.194935 19 O px
412 0.192224 19 O py 417 -0.181806 19 O pz
421 -0.174344 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.469651D-01
MO Center= 2.3D+00, 6.0D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.248815 18 O pz 359 0.230283 17 O pz
392 -0.225138 18 O pz 363 0.207046 17 O pz
43 0.202986 2 N s 357 -0.196282 17 O px
237 -0.187270 10 N s 361 -0.178681 17 O px
384 -0.171105 18 O pz 386 0.168915 18 O px
Vector 45 Occ=2.000000D+00 E=-3.344481D-01
MO Center= -1.2D+00, -1.9D+00, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.205887 4 O pz 66 0.196091 3 O py
67 -0.191900 3 O pz 100 0.184428 4 O pz
70 0.178661 3 O py 94 0.176552 4 O px
71 -0.170832 3 O pz 335 0.165580 16 N s
98 0.159615 4 O px 159 0.160009 6 C s
Vector 46 Occ=2.000000D+00 E=-3.322851D-01
MO Center= -1.8D-01, -5.5D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.184466 18 O px 390 -0.177024 18 O px
95 0.174807 4 O py 126 0.151971 5 C s
99 0.151184 4 O py
Vector 47 Occ=2.000000D+00 E=-3.227536D-01
MO Center= 1.5D+00, 2.5D-01, 6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.179572 17 O px 357 0.176874 17 O px
359 0.176774 17 O pz 363 0.170726 17 O pz
387 0.170311 18 O py 358 0.158745 17 O py
Vector 48 Occ=2.000000D+00 E=-3.178832D-01
MO Center= -7.1D-01, -1.4D+00, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.240398 4 O px 66 0.219984 3 O py
98 -0.216116 4 O px 70 0.211444 3 O py
237 0.190250 10 N s 90 -0.167846 4 O px
62 0.151403 3 O py
Vector 49 Occ=2.000000D+00 E=-3.081636D-01
MO Center= -4.1D-01, -7.6D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215381 1 N pz 13 0.180303 1 N pz
67 -0.173852 3 O pz 335 0.163851 16 N s
71 -0.156308 3 O pz 236 0.156565 10 N pz
Vector 50 Occ=2.000000D+00 E=-2.882507D-01
MO Center= -6.6D-01, 6.7D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.243789 7 N py 182 0.235917 7 N py
185 -0.168843 7 N px 178 0.161306 7 N py
Vector 51 Occ=0.000000D+00 E=-8.681123D-02
MO Center= 2.2D+00, 6.5D-01, 6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.468361 6 C s 334 0.333251 16 N pz
332 -0.293739 16 N px 330 0.283703 16 N pz
328 -0.247230 16 N px 286 -0.233087 13 C s
363 -0.207374 17 O pz 392 -0.197127 18 O pz
326 0.187725 16 N pz 390 0.188473 18 O px
Vector 52 Occ=0.000000D+00 E=-7.378610D-02
MO Center= -1.3D+00, -1.9D+00, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.583281 5 C s 159 -0.521811 6 C s
43 0.433691 2 N s 237 -0.313327 10 N s
42 -0.306902 2 N pz 38 -0.264964 2 N pz
16 0.260412 1 N py 286 0.248736 13 C s
41 0.238382 2 N py 40 -0.221283 2 N px
Vector 53 Occ=0.000000D+00 E=-3.131983D-02
MO Center= -2.1D+00, 1.9D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.896852 13 C s 159 2.378657 6 C s
441 -0.889885 20 H s 43 -0.801102 2 N s
207 -0.708935 8 H s 315 -0.698846 15 H s
335 -0.666455 16 N s 305 -0.545132 14 H s
188 -0.529432 7 N s 217 -0.522384 9 H s
Vector 54 Occ=0.000000D+00 E=-4.790991D-03
MO Center= -3.0D-01, 1.5D+00, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.288361 13 C s 217 -2.028448 9 H s
159 1.502032 6 C s 305 -1.410384 14 H s
256 -1.115101 11 H s 237 -0.983878 10 N s
441 0.956889 20 H s 14 -0.864164 1 N s
315 -0.841816 15 H s 132 -0.725917 5 C py
Vector 55 Occ=0.000000D+00 E=-1.201288D-03
MO Center= 1.4D-01, 1.5D+00, -9.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.385210 6 C s 130 -3.702901 5 C s
315 3.302228 15 H s 286 -3.190430 13 C s
266 1.814943 12 H s 289 1.734001 13 C pz
217 -1.590542 9 H s 207 -1.077527 8 H s
305 -1.040450 14 H s 131 0.876319 5 C px
Vector 56 Occ=0.000000D+00 E= 8.339435D-03
MO Center= 2.4D-01, 9.6D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.894620 5 C s 286 -6.126112 13 C s
266 -2.436379 12 H s 315 1.806350 15 H s
305 1.689343 14 H s 256 -1.544022 11 H s
14 -1.510205 1 N s 126 1.414066 5 C s
239 1.106863 10 N py 207 -1.011232 8 H s
Vector 57 Occ=0.000000D+00 E= 1.742635D-02
MO Center= -1.7D+00, 7.4D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.874385 8 H s 159 -2.019773 6 C s
160 1.710006 6 C px 188 -1.698666 7 N s
217 -1.574960 9 H s 161 1.470256 6 C py
130 1.181663 5 C s 335 -1.021968 16 N s
256 -0.897914 11 H s 286 0.843970 13 C s
Vector 58 Occ=0.000000D+00 E= 2.709102D-02
MO Center= 4.1D-01, 6.5D-02, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.118728 6 C s 256 3.585453 11 H s
188 -3.224905 7 N s 217 -2.995418 9 H s
130 -2.870718 5 C s 315 -2.295537 15 H s
305 2.193055 14 H s 266 -2.149827 12 H s
286 -2.081379 13 C s 160 1.834910 6 C px
Vector 59 Occ=0.000000D+00 E= 3.175376D-02
MO Center= -4.9D-01, -2.1D-02, 7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.144918 13 C s 207 -3.747638 8 H s
256 -3.492200 11 H s 266 2.963564 12 H s
160 -2.854694 6 C px 130 -2.500613 5 C s
131 2.483748 5 C px 288 -2.321231 13 C py
217 2.210028 9 H s 188 -1.971037 7 N s
Vector 60 Occ=0.000000D+00 E= 3.790384D-02
MO Center= 2.5D-01, 1.1D+00, -5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.036892 5 C s 266 -5.040684 12 H s
305 -5.060046 14 H s 315 3.924241 15 H s
159 -3.839321 6 C s 289 3.521934 13 C pz
256 3.285791 11 H s 132 2.876904 5 C py
286 2.857795 13 C s 131 -2.590460 5 C px
Vector 61 Occ=0.000000D+00 E= 4.082331D-02
MO Center= 8.6D-01, 1.2D+00, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.275305 6 C s 286 -4.165004 13 C s
305 2.493903 14 H s 160 2.180328 6 C px
217 -2.098821 9 H s 207 2.016709 8 H s
289 -1.977517 13 C pz 287 1.951497 13 C px
43 -1.745490 2 N s 256 -1.343506 11 H s
Vector 62 Occ=0.000000D+00 E= 5.420233D-02
MO Center= -5.2D-01, -1.4D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.697398 6 C s 188 -3.899886 7 N s
286 3.209923 13 C s 162 -2.391689 6 C pz
256 -2.107840 11 H s 43 -2.047291 2 N s
160 1.857030 6 C px 14 -1.716334 1 N s
315 -1.392259 15 H s 45 -1.308445 2 N py
Vector 63 Occ=0.000000D+00 E= 6.912206D-02
MO Center= -3.4D-01, 5.7D-01, -7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.372814 6 C s 130 4.540835 5 C s
266 -4.231168 12 H s 188 -3.176141 7 N s
14 -2.957943 1 N s 162 -2.729060 6 C pz
133 -2.351364 5 C pz 132 1.903609 5 C py
217 1.636690 9 H s 155 1.397516 6 C s
Vector 64 Occ=0.000000D+00 E= 7.267246D-02
MO Center= -5.9D-01, 1.5D+00, 8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.104065 10 N s 286 -4.684189 13 C s
130 -4.150260 5 C s 217 4.140393 9 H s
315 -3.733681 15 H s 289 -3.489924 13 C pz
14 3.339488 1 N s 305 3.209405 14 H s
422 2.815215 19 O s 159 -2.162158 6 C s
Vector 65 Occ=0.000000D+00 E= 8.448798D-02
MO Center= -4.4D-01, 3.9D-01, 4.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.104013 5 C s 207 -5.011714 8 H s
237 -4.268807 10 N s 160 -4.161905 6 C px
131 -3.891232 5 C px 188 -2.882831 7 N s
159 2.825112 6 C s 287 2.599008 13 C px
266 -2.299441 12 H s 256 2.242950 11 H s
Vector 66 Occ=0.000000D+00 E= 8.917910D-02
MO Center= -4.1D-01, 3.3D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.027104 5 C s 159 -12.822032 6 C s
160 -5.480025 6 C px 43 4.775084 2 N s
207 -4.074681 8 H s 133 3.557919 5 C pz
217 3.072257 9 H s 14 -2.742123 1 N s
132 2.530012 5 C py 287 -2.482616 13 C px
Vector 67 Occ=0.000000D+00 E= 9.049797D-02
MO Center= 1.2D-01, 9.2D-01, -9.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.535306 13 C s 159 9.244647 6 C s
237 -7.131841 10 N s 188 -6.138614 7 N s
315 -6.077519 15 H s 217 -4.975693 9 H s
160 4.228622 6 C px 14 -3.987301 1 N s
289 -3.401829 13 C pz 305 2.910622 14 H s
Vector 68 Occ=0.000000D+00 E= 9.641240D-02
MO Center= 1.5D-01, -4.9D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.033598 6 C s 130 8.760537 5 C s
335 -7.663866 16 N s 43 -4.995677 2 N s
131 -4.930226 5 C px 256 4.709019 11 H s
207 4.543265 8 H s 237 3.949548 10 N s
132 3.762878 5 C py 305 3.512644 14 H s
Vector 69 Occ=0.000000D+00 E= 9.860347D-02
MO Center= 4.0D-01, 7.9D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.342595 6 C s 188 -6.053017 7 N s
266 5.998986 12 H s 286 -4.891034 13 C s
305 -4.378086 14 H s 288 4.334052 13 C py
160 3.327907 6 C px 237 3.299821 10 N s
43 -3.099353 2 N s 217 -3.028531 9 H s
Vector 70 Occ=0.000000D+00 E= 1.023280D-01
MO Center= -3.4D-01, -7.2D-01, -6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.942469 1 N s 132 4.997052 5 C py
188 -4.413866 7 N s 335 -4.280653 16 N s
256 4.248229 11 H s 159 -4.199472 6 C s
130 3.456966 5 C s 45 -3.427853 2 N py
44 -3.403805 2 N px 72 -3.249254 3 O s
Vector 71 Occ=0.000000D+00 E= 1.054155D-01
MO Center= 4.8D-01, 1.2D+00, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.743542 13 C s 130 -17.361369 5 C s
14 7.429702 1 N s 132 -4.923639 5 C py
159 -4.677889 6 C s 315 -4.558813 15 H s
288 -4.234074 13 C py 239 -4.066368 10 N py
237 4.025551 10 N s 188 -3.835363 7 N s
Vector 72 Occ=0.000000D+00 E= 1.115267D-01
MO Center= -7.9D-01, 1.1D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.418471 6 C s 286 -12.696193 13 C s
237 12.027867 10 N s 130 -11.946206 5 C s
43 -8.483394 2 N s 162 -5.383818 6 C pz
14 5.226193 1 N s 335 -4.789613 16 N s
133 -3.831526 5 C pz 16 -3.792888 1 N py
Vector 73 Occ=0.000000D+00 E= 1.142762D-01
MO Center= -1.2D-01, 7.8D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.448153 6 C s 217 -8.583207 9 H s
14 -5.996262 1 N s 237 5.387984 10 N s
43 4.981430 2 N s 162 4.603223 6 C pz
266 -3.710638 12 H s 131 -3.227383 5 C px
188 3.099633 7 N s 335 -2.839795 16 N s
Vector 74 Occ=0.000000D+00 E= 1.181604D-01
MO Center= 1.1D+00, 3.2D-01, 5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.106018 5 C s 286 -7.285432 13 C s
256 -6.272400 11 H s 43 3.949053 2 N s
133 3.934261 5 C pz 337 3.818360 16 N py
393 -3.584964 18 O s 159 -3.551845 6 C s
305 3.329269 14 H s 14 -3.155204 1 N s
Vector 75 Occ=0.000000D+00 E= 1.211086D-01
MO Center= -1.1D+00, 2.0D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 7.034117 8 H s 160 6.214810 6 C px
217 -4.956522 9 H s 188 -4.394825 7 N s
130 -3.988111 5 C s 286 -3.991594 13 C s
72 2.410695 3 O s 315 2.313431 15 H s
133 -2.072602 5 C pz 422 2.062031 19 O s
Vector 76 Occ=0.000000D+00 E= 1.224521D-01
MO Center= -1.4D-01, 1.4D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.317074 5 C s 266 -5.798002 12 H s
43 -5.607542 2 N s 286 -5.400913 13 C s
288 4.378101 13 C py 207 4.285236 8 H s
289 -3.834478 13 C pz 160 3.677803 6 C px
315 -3.643844 15 H s 159 -3.452628 6 C s
Vector 77 Occ=0.000000D+00 E= 1.294943D-01
MO Center= -3.9D-01, 2.3D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.647259 6 C s 130 -10.966991 5 C s
160 8.228192 6 C px 237 7.579021 10 N s
289 -7.087348 13 C pz 286 -6.649915 13 C s
207 6.139776 8 H s 335 -5.844811 16 N s
266 5.674223 12 H s 315 -5.701637 15 H s
Vector 78 Occ=0.000000D+00 E= 1.306639D-01
MO Center= -4.2D-01, 4.4D-02, -7.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.796378 6 C s 188 -7.607597 7 N s
130 -6.761767 5 C s 315 -6.446565 15 H s
266 6.342967 12 H s 289 -5.359205 13 C pz
305 4.758107 14 H s 133 4.041217 5 C pz
422 3.544532 19 O s 43 -3.524354 2 N s
Vector 79 Occ=0.000000D+00 E= 1.371203D-01
MO Center= 2.3D-01, -1.2D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -6.728989 11 H s 159 6.261738 6 C s
305 4.801806 14 H s 131 4.765729 5 C px
188 -4.538798 7 N s 132 -4.491650 5 C py
337 -3.851443 16 N py 126 3.586161 5 C s
364 -3.291870 17 O s 239 3.185217 10 N py
Vector 80 Occ=0.000000D+00 E= 1.420580D-01
MO Center= 4.4D-01, 1.7D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.918647 13 C s 159 -8.618802 6 C s
256 -5.835235 11 H s 132 -4.859104 5 C py
305 -4.327331 14 H s 72 -4.136734 3 O s
289 4.142200 13 C pz 335 -4.012215 16 N s
14 3.530433 1 N s 188 -3.531605 7 N s
Vector 81 Occ=0.000000D+00 E= 1.521823D-01
MO Center= -3.9D-01, 4.3D-01, -9.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.537166 7 N s 159 -10.473245 6 C s
14 9.448781 1 N s 422 -7.683039 19 O s
237 -6.524625 10 N s 335 5.704572 16 N s
266 4.946987 12 H s 337 -4.721874 16 N py
364 -4.289627 17 O s 162 4.123925 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.621182D-01
MO Center= 1.0D-02, -1.7D-02, 7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.233544 2 N s 14 -11.408915 1 N s
159 -8.653885 6 C s 286 7.614987 13 C s
44 6.105324 2 N px 16 5.972490 1 N py
130 -4.937816 5 C s 101 -3.330287 4 O s
72 3.156540 3 O s 217 3.085408 9 H s
Vector 83 Occ=0.000000D+00 E= 1.673858D-01
MO Center= -2.4D-01, -5.2D-01, -4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.152138 2 N s 14 -10.603062 1 N s
46 7.325089 2 N pz 72 -6.531828 3 O s
45 6.356889 2 N py 101 6.177791 4 O s
130 -6.113341 5 C s 132 -6.137610 5 C py
16 4.452242 1 N py 289 -4.027199 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.685569D-01
MO Center= 5.1D-01, 7.3D-02, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.504052 5 C s 159 -15.799067 6 C s
237 -11.435372 10 N s 335 10.555030 16 N s
337 6.678561 16 N py 393 -6.134958 18 O s
14 5.971316 1 N s 44 -5.242263 2 N px
160 -4.962138 6 C px 364 4.955626 17 O s
Vector 85 Occ=0.000000D+00 E= 1.769530D-01
MO Center= -8.4D-01, 1.3D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.058516 5 C s 286 -10.939370 13 C s
188 9.918249 7 N s 422 -6.154218 19 O s
155 -4.685440 6 C s 288 4.628770 13 C py
190 -3.771390 7 N py 43 3.647972 2 N s
16 3.261018 1 N py 189 3.223944 7 N px
Vector 86 Occ=0.000000D+00 E= 1.776088D-01
MO Center= -4.2D-01, 4.6D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.042252 13 C s 159 -6.001510 6 C s
335 -5.557556 16 N s 43 4.628032 2 N s
188 -4.624076 7 N s 288 -4.542368 13 C py
155 3.727906 6 C s 14 -2.993224 1 N s
190 2.910922 7 N py 422 2.595948 19 O s
Vector 87 Occ=0.000000D+00 E= 1.868776D-01
MO Center= 1.6D-01, 3.8D-01, 2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.645362 10 N s 335 -10.427265 16 N s
188 7.091206 7 N s 286 -6.549686 13 C s
43 5.809693 2 N s 282 -4.785918 13 C s
161 3.520274 6 C py 14 -3.497603 1 N s
240 3.348162 10 N pz 191 -3.004593 7 N pz
Vector 88 Occ=0.000000D+00 E= 1.943165D-01
MO Center= 5.2D-01, 1.0D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.169985 2 N s 14 -9.390980 1 N s
188 8.488188 7 N s 130 7.975789 5 C s
238 5.998073 10 N px 286 -5.305644 13 C s
237 -4.690393 10 N s 126 4.145804 5 C s
217 -3.719457 9 H s 256 3.646708 11 H s
Vector 89 Occ=0.000000D+00 E= 2.037584D-01
MO Center= 1.0D+00, 4.0D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.560851 6 C s 237 -8.585461 10 N s
335 7.331820 16 N s 188 -6.982005 7 N s
43 -6.530706 2 N s 130 5.998587 5 C s
266 -3.911771 12 H s 338 -3.586271 16 N pz
162 -3.293294 6 C pz 126 2.903096 5 C s
Vector 90 Occ=0.000000D+00 E= 2.068086D-01
MO Center= -1.3D-01, 5.0D-01, -8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 16.742811 13 C s 43 16.657913 2 N s
130 -13.494778 5 C s 159 -8.964135 6 C s
16 5.031306 1 N py 15 4.898336 1 N px
288 -4.325963 13 C py 337 -4.002043 16 N py
160 -3.850462 6 C px 131 3.464150 5 C px
Vector 91 Occ=0.000000D+00 E= 2.091356D-01
MO Center= 8.2D-02, -3.6D-02, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.189297 2 N s 131 4.813617 5 C px
188 4.521126 7 N s 337 4.164534 16 N py
289 -3.353708 13 C pz 393 -3.275852 18 O s
364 3.104803 17 O s 256 -3.030127 11 H s
266 3.020270 12 H s 315 -2.944603 15 H s
Vector 92 Occ=0.000000D+00 E= 2.210542D-01
MO Center= -2.3D-01, 1.0D+00, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.365406 16 N s 286 -9.079859 13 C s
159 -8.612079 6 C s 160 -6.468744 6 C px
130 6.350098 5 C s 207 -4.870977 8 H s
14 -4.550798 1 N s 337 4.558264 16 N py
188 4.426172 7 N s 43 4.199522 2 N s
Vector 93 Occ=0.000000D+00 E= 2.226837D-01
MO Center= -3.6D-01, -4.1D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.468100 6 C s 130 7.483483 5 C s
335 -5.243853 16 N s 188 -5.031898 7 N s
15 -4.482479 1 N px 162 -4.217910 6 C pz
44 4.189151 2 N px 14 -4.139554 1 N s
133 4.028014 5 C pz 43 -3.556765 2 N s
Vector 94 Occ=0.000000D+00 E= 2.312048D-01
MO Center= -4.2D-01, 1.9D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.914274 2 N s 335 6.814259 16 N s
237 -5.232089 10 N s 161 4.905340 6 C py
191 -4.374669 7 N pz 130 -4.246220 5 C s
188 3.949173 7 N s 17 3.927972 1 N pz
131 -3.524999 5 C px 72 -3.355322 3 O s
Vector 95 Occ=0.000000D+00 E= 2.379020D-01
MO Center= -3.1D-03, 2.2D-01, -9.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.719093 6 C s 286 -17.232338 13 C s
160 9.464213 6 C px 43 -7.088341 2 N s
130 -6.873978 5 C s 16 -5.754114 1 N py
289 -4.638952 13 C pz 188 -4.581254 7 N s
162 -4.480445 6 C pz 131 4.445460 5 C px
Vector 96 Occ=0.000000D+00 E= 2.401372D-01
MO Center= -1.6D-01, 3.2D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.531519 6 C s 130 -9.807993 5 C s
132 -6.093498 5 C py 335 -5.974291 16 N s
237 3.983003 10 N s 239 -3.994086 10 N py
43 -3.563825 2 N s 189 3.410666 7 N px
287 3.356808 13 C px 190 3.029640 7 N py
Vector 97 Occ=0.000000D+00 E= 2.445098D-01
MO Center= -2.4D-01, -1.5D-01, -7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.303218 5 C s 335 -11.629291 16 N s
159 -9.902390 6 C s 14 -9.064412 1 N s
132 5.249043 5 C py 131 -5.026039 5 C px
207 4.536469 8 H s 217 -4.023904 9 H s
133 3.886392 5 C pz 162 3.654062 6 C pz
Vector 98 Occ=0.000000D+00 E= 2.523589D-01
MO Center= -1.1D-01, 1.8D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.447776 6 C s 130 -30.219290 5 C s
160 8.172384 6 C px 217 -6.751125 9 H s
132 -6.425782 5 C py 188 -6.441530 7 N s
15 6.239940 1 N px 14 -6.009361 1 N s
155 4.744677 6 C s 17 -4.189740 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.583142D-01
MO Center= -2.6D-01, -3.1D-01, -2.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.858649 16 N s 188 -8.341583 7 N s
159 -8.169215 6 C s 43 7.074201 2 N s
190 6.293816 7 N py 16 5.996640 1 N py
422 5.834158 19 O s 238 -5.245435 10 N px
160 -4.297028 6 C px 130 -3.927751 5 C s
Vector 100 Occ=0.000000D+00 E= 2.625922D-01
MO Center= 1.6D-01, 6.8D-01, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 29.827203 13 C s 130 -18.149461 5 C s
159 -15.084496 6 C s 335 -12.556191 16 N s
14 11.748498 1 N s 188 -6.906125 7 N s
288 -6.801909 13 C py 238 5.963530 10 N px
132 -4.851839 5 C py 16 4.509439 1 N py
Vector 101 Occ=0.000000D+00 E= 2.648268D-01
MO Center= 3.9D-01, -2.4D-03, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.162725 13 C s 159 -12.745745 6 C s
130 6.725734 5 C s 160 -6.520570 6 C px
288 -6.272390 13 C py 335 -6.157436 16 N s
289 5.545588 13 C pz 337 -5.573095 16 N py
207 -4.357642 8 H s 161 -4.315778 6 C py
Vector 102 Occ=0.000000D+00 E= 2.688492D-01
MO Center= 5.9D-01, 7.1D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.264423 13 C s 237 -14.925503 10 N s
159 -8.787235 6 C s 335 8.812279 16 N s
14 8.465123 1 N s 43 -6.381014 2 N s
289 5.527723 13 C pz 160 -4.943961 6 C px
16 -4.328421 1 N py 305 -4.324203 14 H s
Vector 103 Occ=0.000000D+00 E= 2.799134D-01
MO Center= 5.0D-01, 1.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 5.767726 16 N s 159 -3.823708 6 C s
238 -3.778952 10 N px 43 3.645831 2 N s
289 -3.519086 13 C pz 315 -3.284142 15 H s
237 3.234475 10 N s 288 2.747542 13 C py
314 -2.623083 15 H s 207 2.540106 8 H s
Vector 104 Occ=0.000000D+00 E= 2.820233D-01
MO Center= 5.7D-01, 1.6D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 20.929510 10 N s 130 -18.884282 5 C s
335 -15.829780 16 N s 133 -7.585294 5 C pz
160 7.553665 6 C px 289 7.255630 13 C pz
207 5.245239 8 H s 315 5.141677 15 H s
336 5.126504 16 N px 305 -5.036600 14 H s
Vector 105 Occ=0.000000D+00 E= 2.838485D-01
MO Center= -3.2D-01, 5.2D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.169072 13 C s 130 -9.110698 5 C s
191 8.144659 7 N pz 335 7.428871 16 N s
14 -6.619397 1 N s 159 -6.345061 6 C s
422 6.049528 19 O s 289 -5.942957 13 C pz
315 -5.534635 15 H s 239 -5.463161 10 N py
Vector 106 Occ=0.000000D+00 E= 2.940719D-01
MO Center= -2.8D-01, 2.0D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.669539 2 N s 335 16.953907 16 N s
130 -15.865795 5 C s 286 -13.876403 13 C s
16 9.127405 1 N py 131 7.605553 5 C px
240 -7.364137 10 N pz 15 7.133701 1 N px
188 7.001772 7 N s 132 -6.295471 5 C py
Vector 107 Occ=0.000000D+00 E= 2.955394D-01
MO Center= -4.4D-01, -5.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.728300 2 N s 14 -21.502046 1 N s
286 17.173439 13 C s 130 -16.554306 5 C s
237 11.967770 10 N s 335 -11.655143 16 N s
239 -7.648077 10 N py 132 -6.711262 5 C py
101 -6.422460 4 O s 44 5.709072 2 N px
Vector 108 Occ=0.000000D+00 E= 3.008636D-01
MO Center= -5.1D-02, 1.4D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 33.037720 16 N s 237 -29.763346 10 N s
159 -16.616026 6 C s 43 13.278350 2 N s
286 11.544707 13 C s 188 11.440304 7 N s
240 -9.197925 10 N pz 338 -6.466849 16 N pz
162 6.337938 6 C pz 207 6.045067 8 H s
Vector 109 Occ=0.000000D+00 E= 3.089305D-01
MO Center= 4.2D-01, 5.9D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.237743 7 N s 43 16.948566 2 N s
159 15.198120 6 C s 14 -14.929729 1 N s
237 -11.847383 10 N s 239 8.604636 10 N py
130 7.883807 5 C s 337 -7.768708 16 N py
16 6.593967 1 N py 155 4.929084 6 C s
Vector 110 Occ=0.000000D+00 E= 3.129467D-01
MO Center= 5.5D-02, -2.4D-01, 9.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.057108 2 N s 335 -26.466669 16 N s
14 -21.465540 1 N s 130 20.377525 5 C s
16 8.883495 1 N py 237 7.566189 10 N s
46 7.077420 2 N pz 45 7.032712 2 N py
240 6.669548 10 N pz 72 -6.418926 3 O s
Vector 111 Occ=0.000000D+00 E= 3.164415D-01
MO Center= 7.6D-03, -6.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.335809 2 N s 256 9.881290 11 H s
15 9.738809 1 N px 131 -9.415397 5 C px
188 8.827415 7 N s 132 8.746148 5 C py
266 -8.751829 12 H s 160 -8.440810 6 C px
14 -7.999983 1 N s 159 -7.464860 6 C s
Vector 112 Occ=0.000000D+00 E= 3.177949D-01
MO Center= 3.6D-01, 1.9D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.280930 2 N s 14 -7.716788 1 N s
289 6.855179 13 C pz 133 6.335827 5 C pz
266 6.353443 12 H s 16 5.628016 1 N py
72 -5.113359 3 O s 126 -4.962742 5 C s
315 4.385292 15 H s 46 4.179406 2 N pz
Vector 113 Occ=0.000000D+00 E= 3.232324D-01
MO Center= 3.4D-01, -8.4D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 21.952859 16 N s 43 18.112920 2 N s
237 -16.203868 10 N s 14 -10.840652 1 N s
286 -7.781893 13 C s 45 6.457169 2 N py
336 -6.423094 16 N px 44 6.074889 2 N px
188 5.712415 7 N s 15 5.524281 1 N px
Vector 114 Occ=0.000000D+00 E= 3.303404D-01
MO Center= 3.9D-01, -7.8D-02, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 12.966715 16 N s 237 -10.904703 10 N s
43 -9.916189 2 N s 289 8.153365 13 C pz
240 -7.559704 10 N pz 14 7.393203 1 N s
131 -6.208494 5 C px 315 5.950656 15 H s
266 -5.133811 12 H s 265 -4.716736 12 H s
Vector 115 Occ=0.000000D+00 E= 3.337225D-01
MO Center= 1.8D-01, -3.5D-01, 8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 19.180424 16 N s 43 14.016344 2 N s
159 -12.223648 6 C s 14 -10.707734 1 N s
237 -8.572121 10 N s 160 -8.075487 6 C px
238 -7.003603 10 N px 289 5.870780 13 C pz
45 5.601766 2 N py 188 -5.615690 7 N s
Vector 116 Occ=0.000000D+00 E= 3.398358D-01
MO Center= 1.2D-01, -2.7D-01, 4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.781204 1 N s 43 -14.869826 2 N s
188 -14.566318 7 N s 422 11.392430 19 O s
335 10.906603 16 N s 130 6.538003 5 C s
286 -6.289547 13 C s 191 5.886373 7 N pz
131 -5.470775 5 C px 237 -4.722760 10 N s
Vector 117 Occ=0.000000D+00 E= 3.421934D-01
MO Center= -2.3D-01, -3.2D-02, -6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.738705 7 N s 335 -6.205688 16 N s
338 6.206489 16 N pz 286 -5.045580 13 C s
159 -4.790221 6 C s 238 4.534065 10 N px
132 4.430090 5 C py 155 -4.441279 6 C s
130 4.033342 5 C s 440 -3.893141 20 H s
Vector 118 Occ=0.000000D+00 E= 3.475986D-01
MO Center= 1.8D-02, 2.5D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.989901 6 C s 188 -17.015469 7 N s
43 10.688197 2 N s 14 -8.544923 1 N s
16 8.100577 1 N py 286 6.760685 13 C s
237 -5.931272 10 N s 337 5.641589 16 N py
162 -5.492209 6 C pz 335 5.440406 16 N s
Vector 119 Occ=0.000000D+00 E= 3.514077D-01
MO Center= -4.5D-01, -9.0D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.783915 2 N s 159 -12.892111 6 C s
16 9.121101 1 N py 101 -7.634734 4 O s
337 6.605788 16 N py 393 -5.396714 18 O s
17 5.262691 1 N pz 162 4.964706 6 C pz
188 4.449063 7 N s 44 4.145128 2 N px
Vector 120 Occ=0.000000D+00 E= 3.589664D-01
MO Center= -6.5D-01, -3.7D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.290500 6 C s 188 21.606653 7 N s
130 21.334883 5 C s 43 18.038628 2 N s
237 -13.093038 10 N s 286 -9.098818 13 C s
72 -8.380118 3 O s 126 8.097662 5 C s
289 8.063472 13 C pz 239 7.612074 10 N py
Vector 121 Occ=0.000000D+00 E= 3.646758D-01
MO Center= 6.4D-01, 9.7D-02, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.007404 5 C s 237 -9.148257 10 N s
43 -8.878042 2 N s 159 -8.095065 6 C s
14 6.087069 1 N s 364 5.973282 17 O s
155 -5.619379 6 C s 133 5.566654 5 C pz
217 5.293173 9 H s 393 5.109995 18 O s
Vector 122 Occ=0.000000D+00 E= 3.727080D-01
MO Center= 6.7D-01, 8.4D-02, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 24.963229 10 N s 335 -20.404194 16 N s
130 14.546000 5 C s 188 -12.977257 7 N s
43 -11.612919 2 N s 338 10.068887 16 N pz
336 8.055689 16 N px 240 6.670433 10 N pz
159 6.190234 6 C s 393 -6.098931 18 O s
Vector 123 Occ=0.000000D+00 E= 3.797102D-01
MO Center= 7.2D-02, 5.3D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.566592 7 N s 14 -17.816838 1 N s
237 15.369607 10 N s 335 -13.928616 16 N s
422 -11.395536 19 O s 43 9.967375 2 N s
282 -9.932849 13 C s 191 -7.528565 7 N pz
190 -7.086179 7 N py 336 7.077271 16 N px
Vector 124 Occ=0.000000D+00 E= 3.915328D-01
MO Center= 5.9D-02, -9.4D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.121213 1 N s 43 -27.483439 2 N s
130 -19.251370 5 C s 286 15.512580 13 C s
16 -13.294266 1 N py 335 11.360308 16 N s
364 -11.370408 17 O s 45 -11.104023 2 N py
237 9.012756 10 N s 15 -8.252994 1 N px
Vector 125 Occ=0.000000D+00 E= 4.029851D-01
MO Center= -1.3D-01, -6.6D-01, -9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.389047 2 N s 101 -13.774186 4 O s
237 13.776635 10 N s 14 -11.096499 1 N s
44 8.444299 2 N px 335 -7.721060 16 N s
46 -7.227691 2 N pz 159 7.027395 6 C s
130 -6.866579 5 C s 240 5.323990 10 N pz
Vector 126 Occ=0.000000D+00 E= 4.082180D-01
MO Center= 3.0D-03, -3.5D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.007959 2 N s 159 -20.993446 6 C s
286 16.791414 13 C s 130 -10.558847 5 C s
188 9.478647 7 N s 155 -8.198959 6 C s
422 -7.481113 19 O s 17 6.749899 1 N pz
72 -6.578725 3 O s 16 6.416021 1 N py
Vector 127 Occ=0.000000D+00 E= 4.219427D-01
MO Center= 3.4D-01, -5.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.694302 2 N s 237 -25.075530 10 N s
14 -19.907083 1 N s 335 19.142359 16 N s
15 11.441030 1 N px 45 10.091098 2 N py
16 8.826545 1 N py 336 -6.981808 16 N px
240 -6.760612 10 N pz 72 -6.322791 3 O s
Vector 128 Occ=0.000000D+00 E= 4.231479D-01
MO Center= -5.8D-01, 2.2D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.541569 2 N s 14 27.256884 1 N s
335 25.308701 16 N s 237 -18.320486 10 N s
422 -17.578072 19 O s 188 15.401482 7 N s
130 15.125714 5 C s 286 -14.223143 13 C s
15 -11.613750 1 N px 16 -9.661708 1 N py
Vector 129 Occ=0.000000D+00 E= 4.356098D-01
MO Center= -1.2D-01, 1.2D-01, 5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -30.671518 16 N s 188 29.777253 7 N s
422 -21.983996 19 O s 364 12.449499 17 O s
238 10.226636 10 N px 14 9.033974 1 N s
190 -8.253251 7 N py 72 7.839853 3 O s
155 -7.788176 6 C s 338 7.351740 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.538791D-01
MO Center= 2.2D-01, 9.4D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 10.687587 18 O s 422 -10.480525 19 O s
188 9.434024 7 N s 364 -8.193591 17 O s
159 8.130360 6 C s 337 -7.881073 16 N py
282 -7.781422 13 C s 286 -7.214529 13 C s
184 5.449695 7 N s 43 -5.310084 2 N s
Vector 131 Occ=0.000000D+00 E= 4.692708D-01
MO Center= -7.2D-01, -8.6D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.074258 3 O s 101 -16.499578 4 O s
188 -14.242598 7 N s 44 11.533365 2 N px
46 -11.511806 2 N pz 422 11.392857 19 O s
335 8.542902 16 N s 130 8.161268 5 C s
237 -8.099964 10 N s 43 -7.840410 2 N s
Vector 132 Occ=0.000000D+00 E= 4.745097D-01
MO Center= 8.7D-01, -1.9D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 17.434501 17 O s 393 -17.449136 18 O s
337 16.081440 16 N py 101 11.574391 4 O s
72 -10.298385 3 O s 286 -9.814202 13 C s
130 9.258671 5 C s 44 -6.184642 2 N px
46 6.023413 2 N pz 188 -5.841042 7 N s
Vector 133 Occ=0.000000D+00 E= 4.958446D-01
MO Center= -1.2D-01, 5.6D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.765303 16 N s 286 -11.871685 13 C s
422 7.949861 19 O s 43 7.532412 2 N s
237 -7.307153 10 N s 282 -5.652981 13 C s
364 -5.043605 17 O s 240 -4.998469 10 N pz
101 -4.850008 4 O s 16 4.725486 1 N py
Vector 134 Occ=0.000000D+00 E= 5.063922D-01
MO Center= -3.3D-01, 5.1D-01, 8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.485070 6 C s 155 14.558614 6 C s
188 -8.898197 7 N s 286 -6.629423 13 C s
10 -6.466688 1 N s 126 6.069908 5 C s
422 5.578303 19 O s 130 -5.398647 5 C s
132 -4.912635 5 C py 184 -4.770690 7 N s
center of mass
--------------
x = 0.05574919 y = -0.06610308 z = 0.01252233
moments of inertia (a.u.)
------------------
1923.849177457191 -629.427187827238 -414.575514693926
-629.427187827238 2315.362104813592 -135.719866364432
-414.575514693926 -135.719866364432 3409.893582342083
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.684055 -1.670260 -1.670260 2.656465
1 0 1 0 1.702737 1.408133 1.408133 -1.113530
1 0 0 1 -0.435564 -0.021161 -0.021161 -0.393243
2 2 0 0 -62.188810 -518.847157 -518.847157 975.505504
2 1 1 0 -7.965729 -157.375783 -157.375783 306.785838
2 1 0 1 -3.826207 -104.247251 -104.247251 204.668295
2 0 2 0 -60.734732 -423.499984 -423.499984 786.265235
2 0 1 1 -3.294957 -34.459437 -34.459437 65.623917
2 0 0 2 -55.718545 -141.441277 -141.441277 227.164008
Line search:
step= 1.00 grad=-2.7D-05 hess= 6.5D-06 energy= -768.367775 mode=downhill
new step= 2.10 predicted energy= -768.367783
--------
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 N 7.0000 -0.50003583 -0.83376476 0.19875504
2 N 7.0000 -1.29097197 -1.90557590 -0.18246616
3 O 8.0000 -2.35072393 -2.06932924 0.40553062
4 O 8.0000 -0.82709239 -2.63083227 -1.05473031
5 C 6.0000 0.59697139 -0.51603087 -0.74242067
6 C 6.0000 -1.17431390 0.32224965 0.81434420
7 N 7.0000 -1.10127575 1.50546720 -0.02532368
8 H 1.0000 -2.20468449 0.04756812 1.00171154
9 H 1.0000 -0.69109842 0.56503992 1.76071551
10 N 7.0000 1.19407845 0.73889118 -0.34099983
11 H 1.0000 1.33751589 -1.30226853 -0.73065421
12 H 1.0000 0.20422770 -0.39253900 -1.75027510
13 C 6.0000 0.28090336 1.90051610 -0.27400645
14 H 1.0000 0.62802043 2.53879837 0.53130583
15 H 1.0000 0.30871176 2.44862525 -1.21050385
16 N 7.0000 2.20377557 0.67089100 0.64191390
17 O 8.0000 2.69165998 -0.42268259 0.86847134
18 O 8.0000 2.54686542 1.73070801 1.14574424
19 O 8.0000 -1.72006748 1.17688718 -1.28941315
20 H 1.0000 -2.50973300 1.72859339 -1.30304900
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 919.5992694841
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.9450454392 -1.1648336591 -0.5012875924
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 27458.1
Time prior to 1st pass: 27458.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3676339867 -1.69D+03 1.12D-04 8.22D-04 27650.0
d= 0,ls=0.0,diis 2 -768.3677755253 -1.42D-04 2.80D-05 1.52D-05 27841.9
d= 0,ls=0.0,diis 3 -768.3677756809 -1.56D-07 1.27D-05 2.41D-05 28033.8
d= 0,ls=0.0,diis 4 -768.3677776199 -1.94D-06 6.14D-06 4.94D-06 28225.7
d= 0,ls=0.0,diis 5 -768.3677780026 -3.83D-07 4.10D-06 8.48D-07 28417.6
Total DFT energy = -768.367778002581
One electron energy = -2875.262546204443
Coulomb energy = 1283.620829513528
Exchange-Corr. energy = -96.325330795810
Nuclear repulsion energy = 919.599269484145
Numeric. integr. density = 100.000059892408
Total iterative time = 959.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028229D+01
MO Center= -1.2D+00, 3.2D-01, 8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452765 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277755D+00
MO Center= 2.3D+00, 6.5D-01, 7.6D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404387 16 N s 356 0.253962 17 O s
385 0.250375 18 O s
Vector 15 Occ=2.000000D+00 E=-1.266022D+00
MO Center= -1.4D+00, -2.0D+00, -2.2D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407261 2 N s 64 0.249027 3 O s
93 0.248170 4 O s
Vector 16 Occ=2.000000D+00 E=-1.121686D+00
MO Center= -1.4D+00, 1.2D+00, -7.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422131 19 O s 180 0.287929 7 N s
418 0.282970 19 O s
Vector 17 Occ=2.000000D+00 E=-1.097078D+00
MO Center= 2.4D+00, 6.7D-01, 8.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353639 18 O s 356 0.348666 17 O s
389 -0.251842 18 O s 360 0.249595 17 O s
329 -0.215115 16 N py 325 -0.152475 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083921D+00
MO Center= -1.5D+00, -2.2D+00, -2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354794 3 O s 93 -0.346133 4 O s
68 0.255643 3 O s 97 -0.250416 4 O s
36 -0.154283 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035638D+00
MO Center= 2.1D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.306880 10 N s 6 0.243952 1 N s
414 -0.189210 19 O s 122 0.162757 5 C s
233 0.152902 10 N s
Vector 20 Occ=2.000000D+00 E=-9.816462D-01
MO Center= 6.2D-02, -2.9D-01, 3.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.348936 1 N s 229 -0.293748 10 N s
Vector 21 Occ=2.000000D+00 E=-9.116449D-01
MO Center= -7.9D-01, 1.0D+00, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335866 7 N s 414 -0.258853 19 O s
418 -0.198097 19 O s 151 0.169379 6 C s
278 0.166843 13 C s 184 0.157040 7 N s
Vector 22 Occ=2.000000D+00 E=-7.916590D-01
MO Center= 7.1D-01, -7.5D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.331714 5 C s 327 -0.189887 16 N s
Vector 23 Occ=2.000000D+00 E=-7.867448D-01
MO Center= -3.8D-01, 4.8D-01, 7.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.307643 13 C s 151 -0.279364 6 C s
35 0.152699 2 N s
Vector 24 Occ=2.000000D+00 E=-7.150515D-01
MO Center= -1.7D-01, 5.3D-01, -7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261090 7 N s 151 -0.181435 6 C s
278 -0.178029 13 C s
Vector 25 Occ=2.000000D+00 E=-6.613227D-01
MO Center= 1.7D-02, -5.8D-02, 2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206792 2 N s 229 0.187804 10 N s
6 -0.181695 1 N s 327 -0.173435 16 N s
64 -0.155175 3 O s
Vector 26 Occ=2.000000D+00 E=-6.171600D-01
MO Center= -3.4D-01, 6.2D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.158522 5 C s
Vector 27 Occ=2.000000D+00 E=-6.034475D-01
MO Center= 8.0D-01, 1.4D-01, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.159195 16 N px
Vector 28 Occ=2.000000D+00 E=-6.007105D-01
MO Center= 9.2D-01, -2.6D-02, 3.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.197036 17 O s 389 0.193929 18 O s
356 0.183779 17 O s 327 -0.173384 16 N s
385 0.171468 18 O s 330 -0.162838 16 N pz
35 -0.155566 2 N s 97 0.156041 4 O s
Vector 29 Occ=2.000000D+00 E=-5.855106D-01
MO Center= -1.3D-01, -1.2D-01, 3.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.139137 1 N pz
Vector 30 Occ=2.000000D+00 E=-5.792699D-01
MO Center= -3.1D-01, -1.1D+00, -3.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.165328 3 O s 97 0.165909 4 O s
36 0.156585 2 N px 93 0.157048 4 O s
330 0.156073 16 N pz 38 0.153824 2 N pz
Vector 31 Occ=2.000000D+00 E=-5.688194D-01
MO Center= 5.9D-01, -9.8D-02, 2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.156620 16 N px
Vector 32 Occ=2.000000D+00 E=-5.574011D-01
MO Center= -1.2D-01, 2.0D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.138051 2 N py 237 0.132440 10 N s
415 -0.129370 19 O px
Vector 33 Occ=2.000000D+00 E=-5.418493D-01
MO Center= 4.5D-01, -4.8D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.183165 17 O s 329 0.174762 16 N py
97 0.169472 4 O s 389 -0.168019 18 O s
Vector 34 Occ=2.000000D+00 E=-5.279363D-01
MO Center= -3.6D-01, -5.9D-01, 9.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.173020 3 O s 38 0.163749 2 N pz
97 0.159286 4 O s 65 0.155901 3 O px
Vector 35 Occ=2.000000D+00 E=-5.112590D-01
MO Center= -8.2D-01, 8.1D-01, -5.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181594 19 O s 414 0.157613 19 O s
181 0.150553 7 N px
Vector 36 Occ=2.000000D+00 E=-4.873992D-01
MO Center= -5.6D-01, -1.6D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.175211 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.741324D-01
MO Center= -2.5D-02, 6.2D-01, -5.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.165061 19 O py 123 0.155732 5 C px
Vector 38 Occ=2.000000D+00 E=-4.610820D-01
MO Center= -1.3D-01, 1.2D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.197262 13 C pz 313 -0.172762 15 H s
285 0.151336 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.555170D-01
MO Center= 2.1D-01, 1.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.164831 5 C py 254 -0.160406 11 H s
Vector 40 Occ=2.000000D+00 E=-4.450450D-01
MO Center= -7.9D-01, 5.6D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.210201 6 C px 205 -0.183291 8 H s
156 0.165019 6 C px 148 0.150580 6 C px
Vector 41 Occ=2.000000D+00 E=-3.757612D-01
MO Center= 5.0D-01, 1.1D-01, 7.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.168236 10 N s 359 0.168367 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.582711D-01
MO Center= 8.7D-01, -3.5D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.221883 10 N s 14 -0.174747 1 N s
386 0.169627 18 O px 357 0.160554 17 O px
390 0.154135 18 O px
Vector 43 Occ=2.000000D+00 E=-3.542263D-01
MO Center= -1.2D+00, 1.1D+00, -8.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.277593 19 O py 420 0.266386 19 O py
415 0.208747 19 O px 419 0.195707 19 O px
412 0.192547 19 O py 417 -0.182512 19 O pz
421 -0.174952 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.466744D-01
MO Center= 2.3D+00, 6.1D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.249913 18 O pz 359 0.231330 17 O pz
392 -0.226171 18 O pz 363 0.208015 17 O pz
43 0.200964 2 N s 357 -0.195569 17 O px
237 -0.186840 10 N s 361 -0.178030 17 O px
384 -0.171859 18 O pz 386 0.168250 18 O px
Vector 45 Occ=2.000000D+00 E=-3.345347D-01
MO Center= -1.2D+00, -1.9D+00, -2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.207802 4 O pz 66 0.196214 3 O py
67 -0.193745 3 O pz 100 0.186211 4 O pz
70 0.178773 3 O py 94 0.176088 4 O px
71 -0.172510 3 O pz 335 0.165016 16 N s
159 0.160002 6 C s 98 0.159203 4 O px
Vector 46 Occ=2.000000D+00 E=-3.322822D-01
MO Center= -1.8D-01, -5.4D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.184614 18 O px 390 -0.177073 18 O px
95 0.173840 4 O py 126 0.152129 5 C s
99 0.150258 4 O py
Vector 47 Occ=2.000000D+00 E=-3.224887D-01
MO Center= 1.5D+00, 2.7D-01, 6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.179515 17 O px 357 0.176767 17 O px
359 0.176580 17 O pz 387 0.171691 18 O py
363 0.170513 17 O pz 358 0.160104 17 O py
Vector 48 Occ=2.000000D+00 E=-3.179312D-01
MO Center= -6.9D-01, -1.4D+00, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.241573 4 O px 66 -0.218518 3 O py
98 0.217176 4 O px 70 -0.210025 3 O py
237 -0.193180 10 N s 90 0.168655 4 O px
62 -0.150383 3 O py
Vector 49 Occ=2.000000D+00 E=-3.082587D-01
MO Center= -4.1D-01, -7.6D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215522 1 N pz 13 0.180397 1 N pz
67 -0.173155 3 O pz 335 0.164439 16 N s
236 0.157212 10 N pz 71 -0.155635 3 O pz
237 -0.150084 10 N s
Vector 50 Occ=2.000000D+00 E=-2.884480D-01
MO Center= -6.6D-01, 6.6D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.243254 7 N py 182 0.235396 7 N py
185 -0.168685 7 N px 178 0.160951 7 N py
Vector 51 Occ=0.000000D+00 E=-8.660418D-02
MO Center= 2.2D+00, 6.5D-01, 6.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.466616 6 C s 334 0.334838 16 N pz
332 -0.291792 16 N px 330 0.284945 16 N pz
328 -0.245594 16 N px 286 -0.225837 13 C s
363 -0.208307 17 O pz 392 -0.198005 18 O pz
326 0.188561 16 N pz 390 0.187202 18 O px
Vector 52 Occ=0.000000D+00 E=-7.385687D-02
MO Center= -1.3D+00, -1.9D+00, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.593723 5 C s 159 -0.526407 6 C s
43 0.422820 2 N s 237 -0.315831 10 N s
42 -0.309155 2 N pz 38 -0.266743 2 N pz
16 0.259327 1 N py 286 0.246002 13 C s
41 0.236489 2 N py 40 -0.220089 2 N px
Vector 53 Occ=0.000000D+00 E=-3.146427D-02
MO Center= -2.1D+00, 1.9D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.870571 13 C s 159 2.398806 6 C s
441 -0.888510 20 H s 43 -0.805143 2 N s
207 -0.707088 8 H s 315 -0.697199 15 H s
335 -0.666969 16 N s 305 -0.541784 14 H s
217 -0.527272 9 H s 155 0.520069 6 C s
Vector 54 Occ=0.000000D+00 E=-4.855488D-03
MO Center= -3.2D-01, 1.5D+00, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.273661 13 C s 217 -2.057687 9 H s
159 1.579865 6 C s 305 -1.423407 14 H s
256 -1.104776 11 H s 237 -0.951694 10 N s
441 0.954554 20 H s 14 -0.859457 1 N s
315 -0.814145 15 H s 132 -0.732621 5 C py
Vector 55 Occ=0.000000D+00 E=-1.154781D-03
MO Center= 1.5D-01, 1.6D+00, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.355672 6 C s 130 -3.722352 5 C s
315 3.316792 15 H s 286 -3.206127 13 C s
266 1.809502 12 H s 289 1.730591 13 C pz
217 -1.560884 9 H s 207 -1.083089 8 H s
305 -1.015908 14 H s 131 0.875307 5 C px
Vector 56 Occ=0.000000D+00 E= 8.277019D-03
MO Center= 2.3D-01, 9.4D-01, -9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.925146 5 C s 286 -6.079458 13 C s
266 -2.452233 12 H s 315 1.814744 15 H s
305 1.650972 14 H s 256 -1.537778 11 H s
14 -1.511013 1 N s 126 1.420803 5 C s
239 1.108677 10 N py 207 -1.000606 8 H s
Vector 57 Occ=0.000000D+00 E= 1.733225D-02
MO Center= -1.8D+00, 7.5D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.891900 8 H s 159 -1.996100 6 C s
160 1.723840 6 C px 188 -1.707835 7 N s
217 -1.591543 9 H s 161 1.470083 6 C py
130 1.142651 5 C s 335 -0.998712 16 N s
256 -0.818904 11 H s 286 0.821418 13 C s
Vector 58 Occ=0.000000D+00 E= 2.711794D-02
MO Center= 4.0D-01, 6.6D-02, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.150884 6 C s 256 3.585061 11 H s
188 -3.212100 7 N s 217 -2.966259 9 H s
130 -2.831955 5 C s 315 -2.305243 15 H s
305 2.199954 14 H s 266 -2.157380 12 H s
286 -2.074741 13 C s 160 1.806658 6 C px
Vector 59 Occ=0.000000D+00 E= 3.175140D-02
MO Center= -4.5D-01, -4.5D-02, 5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.116137 13 C s 207 -3.657431 8 H s
256 -3.569468 11 H s 266 3.025098 12 H s
160 -2.785637 6 C px 130 -2.574563 5 C s
131 2.534761 5 C px 288 -2.326132 13 C py
217 2.167947 9 H s 132 -1.996564 5 C py
Vector 60 Occ=0.000000D+00 E= 3.786403D-02
MO Center= 2.4D-01, 1.1D+00, -5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.934950 5 C s 305 -5.028651 14 H s
266 -4.971329 12 H s 315 3.873303 15 H s
159 -3.799391 6 C s 289 3.489559 13 C pz
256 3.205497 11 H s 286 3.022172 13 C s
132 2.832650 5 C py 131 -2.524033 5 C px
Vector 61 Occ=0.000000D+00 E= 4.078142D-02
MO Center= 8.5D-01, 1.2D+00, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.285806 6 C s 286 -4.299920 13 C s
305 2.569339 14 H s 160 2.228821 6 C px
217 -2.144930 9 H s 207 2.089145 8 H s
289 -2.016273 13 C pz 287 1.949505 13 C px
43 -1.733466 2 N s 256 -1.373914 11 H s
Vector 62 Occ=0.000000D+00 E= 5.392154D-02
MO Center= -5.2D-01, -1.4D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.754505 6 C s 188 -3.861999 7 N s
286 3.179337 13 C s 162 -2.390731 6 C pz
256 -2.130976 11 H s 43 -2.072656 2 N s
160 1.886563 6 C px 14 -1.724627 1 N s
315 -1.394887 15 H s 45 -1.306990 2 N py
Vector 63 Occ=0.000000D+00 E= 6.905272D-02
MO Center= -3.7D-01, 5.6D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.431681 6 C s 130 4.652937 5 C s
266 -4.263216 12 H s 188 -3.129600 7 N s
14 -3.016673 1 N s 162 -2.704368 6 C pz
133 -2.343017 5 C pz 132 1.912977 5 C py
217 1.567479 9 H s 155 1.411185 6 C s
Vector 64 Occ=0.000000D+00 E= 7.250915D-02
MO Center= -5.6D-01, 1.5D+00, 9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.062099 10 N s 286 -4.870426 13 C s
217 4.138013 9 H s 130 -3.957537 5 C s
315 -3.722363 15 H s 289 -3.478858 13 C pz
14 3.211797 1 N s 305 3.211570 14 H s
422 2.778009 19 O s 191 2.136892 7 N pz
Vector 65 Occ=0.000000D+00 E= 8.451993D-02
MO Center= -4.5D-01, 3.9D-01, 4.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.981706 5 C s 207 -5.031544 8 H s
237 -4.187494 10 N s 160 -4.164763 6 C px
131 -3.873004 5 C px 159 2.895018 6 C s
188 -2.876928 7 N s 287 2.614784 13 C px
256 2.238675 11 H s 266 -2.246945 12 H s
Vector 66 Occ=0.000000D+00 E= 8.902671D-02
MO Center= -3.9D-01, 3.2D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.719365 5 C s 159 -13.256719 6 C s
160 -5.785972 6 C px 43 4.859843 2 N s
207 -4.288788 8 H s 133 3.584510 5 C pz
217 3.464996 9 H s 132 2.476444 5 C py
287 -2.400386 13 C px 14 -2.371790 1 N s
Vector 67 Occ=0.000000D+00 E= 9.055552D-02
MO Center= 6.2D-02, 9.3D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.443894 13 C s 159 8.410042 6 C s
237 -7.050679 10 N s 188 -6.297526 7 N s
315 -6.228926 15 H s 217 -4.775389 9 H s
14 -4.155149 1 N s 160 3.817851 6 C px
289 -3.526378 13 C pz 305 3.042226 14 H s
Vector 68 Occ=0.000000D+00 E= 9.635907D-02
MO Center= 1.9D-01, -5.5D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.223179 5 C s 159 -8.844155 6 C s
335 -7.446802 16 N s 43 -5.062706 2 N s
131 -4.833577 5 C px 207 4.494325 8 H s
256 4.499507 11 H s 237 4.102571 10 N s
132 3.842324 5 C py 305 3.297063 14 H s
Vector 69 Occ=0.000000D+00 E= 9.846317D-02
MO Center= 3.9D-01, 8.5D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.938609 6 C s 266 6.111579 12 H s
188 -5.941251 7 N s 286 -5.117949 13 C s
305 -4.563202 14 H s 288 4.395652 13 C py
160 3.285718 6 C px 335 3.233211 16 N s
237 3.198089 10 N s 217 -2.923809 9 H s
Vector 70 Occ=0.000000D+00 E= 1.023107D-01
MO Center= -3.3D-01, -7.2D-01, -6.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.098069 1 N s 132 4.950357 5 C py
188 -4.588035 7 N s 335 -4.282874 16 N s
256 4.260449 11 H s 159 -4.092313 6 C s
45 -3.475887 2 N py 44 -3.388399 2 N px
72 -3.184441 3 O s 130 3.154381 5 C s
Vector 71 Occ=0.000000D+00 E= 1.053533D-01
MO Center= 4.7D-01, 1.3D+00, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.516292 13 C s 130 -17.390861 5 C s
14 7.351238 1 N s 132 -4.932557 5 C py
315 -4.616741 15 H s 159 -4.477716 6 C s
237 4.184080 10 N s 288 -4.139265 13 C py
239 -4.080560 10 N py 188 -3.806823 7 N s
Vector 72 Occ=0.000000D+00 E= 1.113846D-01
MO Center= -7.8D-01, 1.1D+00, -5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.486527 6 C s 286 -12.772668 13 C s
237 12.105496 10 N s 130 -11.679783 5 C s
43 -8.473850 2 N s 162 -5.324028 6 C pz
14 5.138123 1 N s 335 -4.797462 16 N s
133 -3.860790 5 C pz 16 -3.822425 1 N py
Vector 73 Occ=0.000000D+00 E= 1.143152D-01
MO Center= -1.3D-01, 7.7D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.904518 6 C s 217 -8.618731 9 H s
14 -6.029707 1 N s 237 5.256615 10 N s
43 5.095820 2 N s 162 4.761418 6 C pz
266 -3.799485 12 H s 131 -3.324265 5 C px
188 3.050605 7 N s 335 -2.867618 16 N s
Vector 74 Occ=0.000000D+00 E= 1.182598D-01
MO Center= 1.0D+00, 2.7D-01, 4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.510463 5 C s 286 -7.470214 13 C s
256 -6.220400 11 H s 43 3.831223 2 N s
159 -3.827476 6 C s 133 3.778189 5 C pz
337 3.784148 16 N py 393 -3.590362 18 O s
305 3.269036 14 H s 14 -3.014761 1 N s
Vector 75 Occ=0.000000D+00 E= 1.210274D-01
MO Center= -1.1D+00, 1.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 7.085276 8 H s 160 6.241236 6 C px
217 -4.804240 9 H s 188 -4.465118 7 N s
130 -4.178683 5 C s 286 -3.846747 13 C s
72 2.473682 3 O s 315 2.174387 15 H s
133 -2.111989 5 C pz 189 -2.074533 7 N px
Vector 76 Occ=0.000000D+00 E= 1.224585D-01
MO Center= -9.1D-02, 1.9D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.203479 5 C s 266 -5.849611 12 H s
43 -5.600202 2 N s 286 -4.928604 13 C s
288 4.434978 13 C py 207 4.031923 8 H s
159 -3.712881 6 C s 289 -3.707701 13 C pz
315 -3.694489 15 H s 160 3.436776 6 C px
Vector 77 Occ=0.000000D+00 E= 1.293957D-01
MO Center= -3.0D-01, 3.7D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.515808 6 C s 130 -11.321332 5 C s
160 8.315637 6 C px 237 7.737605 10 N s
289 -7.645259 13 C pz 286 -6.842959 13 C s
315 -6.305958 15 H s 266 6.194145 12 H s
207 6.041745 8 H s 335 -5.902817 16 N s
Vector 78 Occ=0.000000D+00 E= 1.305156D-01
MO Center= -5.1D-01, -1.0D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.377530 7 N s 159 -6.437909 6 C s
315 5.787748 15 H s 266 -5.729065 12 H s
130 5.537016 5 C s 289 4.513718 13 C pz
305 -4.098933 14 H s 133 -3.843043 5 C pz
422 -3.648787 19 O s 43 3.137155 2 N s
Vector 79 Occ=0.000000D+00 E= 1.371242D-01
MO Center= 2.2D-01, -9.5D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 6.787730 11 H s 159 -6.116013 6 C s
131 -4.785307 5 C px 305 -4.788269 14 H s
188 4.683023 7 N s 132 4.550467 5 C py
337 3.849892 16 N py 126 -3.601650 5 C s
364 3.300970 17 O s 239 -3.150790 10 N py
Vector 80 Occ=0.000000D+00 E= 1.420282D-01
MO Center= 4.3D-01, 1.7D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.122146 13 C s 159 -9.030777 6 C s
256 -5.865818 11 H s 132 -4.902171 5 C py
305 -4.446434 14 H s 289 4.255485 13 C pz
72 -4.148751 3 O s 335 -3.902008 16 N s
14 3.668523 1 N s 160 -3.533889 6 C px
Vector 81 Occ=0.000000D+00 E= 1.522217D-01
MO Center= -4.0D-01, 4.4D-01, -7.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.652600 7 N s 159 -10.191347 6 C s
14 9.444380 1 N s 422 -7.664229 19 O s
237 -6.540117 10 N s 335 5.830736 16 N s
266 4.888478 12 H s 337 -4.669302 16 N py
364 -4.245356 17 O s 162 4.200441 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.620175D-01
MO Center= 2.7D-02, -9.9D-04, 6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.378301 2 N s 14 -11.298352 1 N s
159 -9.090525 6 C s 286 7.767719 13 C s
16 6.045694 1 N py 44 6.026080 2 N px
130 -4.881922 5 C s 101 -3.286287 4 O s
45 3.129671 2 N py 72 3.042761 3 O s
Vector 83 Occ=0.000000D+00 E= 1.673449D-01
MO Center= -3.3D-01, -5.8D-01, -7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.323718 2 N s 14 -9.629733 1 N s
46 7.550054 2 N pz 72 -7.123244 3 O s
101 6.764058 4 O s 45 6.290808 2 N py
132 -5.704383 5 C py 16 4.321317 1 N py
130 -4.174323 5 C s 289 -3.671587 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.684967D-01
MO Center= 5.7D-01, 1.1D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.895308 5 C s 159 -15.864818 6 C s
237 -11.619286 10 N s 335 10.417927 16 N s
14 7.321212 1 N s 337 6.985662 16 N py
393 -6.490556 18 O s 43 -5.901002 2 N s
364 5.333495 17 O s 160 -5.255464 6 C px
Vector 85 Occ=0.000000D+00 E= 1.769965D-01
MO Center= -8.7D-01, 3.6D-02, -8.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.791917 5 C s 286 -12.089569 13 C s
188 10.509285 7 N s 422 -6.490125 19 O s
288 5.287903 13 C py 155 -5.191570 6 C s
190 -4.159717 7 N py 282 -3.337573 13 C s
16 3.187705 1 N py 189 3.181216 7 N px
Vector 86 Occ=0.000000D+00 E= 1.777284D-01
MO Center= -3.7D-01, 5.5D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.538807 13 C s 159 -5.871988 6 C s
335 -5.647400 16 N s 43 5.181464 2 N s
288 -3.858783 13 C py 130 3.763686 5 C s
14 -3.185144 1 N s 188 -3.197694 7 N s
155 2.953402 6 C s 162 2.477736 6 C pz
Vector 87 Occ=0.000000D+00 E= 1.868699D-01
MO Center= 1.7D-01, 3.7D-01, 2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.669554 10 N s 335 -10.588902 16 N s
188 7.026680 7 N s 286 -6.182734 13 C s
43 5.834448 2 N s 282 -4.774118 13 C s
161 3.449421 6 C py 240 3.367530 10 N pz
14 -3.302850 1 N s 191 -2.998072 7 N pz
Vector 88 Occ=0.000000D+00 E= 1.939685D-01
MO Center= 5.1D-01, 9.7D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.545390 2 N s 14 -9.550699 1 N s
188 8.592688 7 N s 130 7.888850 5 C s
238 5.963319 10 N px 286 -5.303858 13 C s
237 -4.757246 10 N s 126 4.121825 5 C s
217 -3.705766 9 H s 256 3.681710 11 H s
Vector 89 Occ=0.000000D+00 E= 2.039859D-01
MO Center= 1.0D+00, 4.0D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.419897 6 C s 237 -8.573756 10 N s
335 7.240508 16 N s 188 -7.154999 7 N s
43 -6.756623 2 N s 130 5.941287 5 C s
266 -3.948191 12 H s 338 -3.605772 16 N pz
162 -3.285903 6 C pz 337 -2.973425 16 N py
Vector 90 Occ=0.000000D+00 E= 2.067482D-01
MO Center= -1.3D-01, 5.0D-01, -8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 16.685852 13 C s 43 16.560776 2 N s
130 -13.446816 5 C s 159 -8.905757 6 C s
16 5.115910 1 N py 15 4.901103 1 N px
288 -4.274013 13 C py 337 -4.006952 16 N py
160 -3.829630 6 C px 131 3.384063 5 C px
Vector 91 Occ=0.000000D+00 E= 2.090527D-01
MO Center= 6.8D-02, -3.8D-02, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.294699 2 N s 131 4.810715 5 C px
188 4.399378 7 N s 337 4.075249 16 N py
289 -3.346517 13 C pz 393 -3.223641 18 O s
256 -3.066386 11 H s 364 3.037600 17 O s
315 -2.937262 15 H s 266 2.906170 12 H s
Vector 92 Occ=0.000000D+00 E= 2.210396D-01
MO Center= -2.5D-01, 1.1D+00, -7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.684501 16 N s 159 -9.196312 6 C s
286 -8.757394 13 C s 160 -6.607388 6 C px
130 5.636232 5 C s 207 -4.928416 8 H s
188 4.702115 7 N s 43 4.511522 2 N s
14 -4.281675 1 N s 337 4.280822 16 N py
Vector 93 Occ=0.000000D+00 E= 2.226317D-01
MO Center= -3.1D-01, -4.7D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.438479 6 C s 130 8.010465 5 C s
188 -4.697248 7 N s 335 -4.580416 16 N s
14 -4.461471 1 N s 15 -4.373873 1 N px
44 4.255518 2 N px 133 4.248988 5 C pz
162 -4.027237 6 C pz 72 3.583347 3 O s
Vector 94 Occ=0.000000D+00 E= 2.311865D-01
MO Center= -4.3D-01, 2.1D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.611176 2 N s 335 6.397804 16 N s
237 -5.173214 10 N s 161 4.939439 6 C py
191 -4.382750 7 N pz 130 -3.922498 5 C s
17 3.816439 1 N pz 188 3.652708 7 N s
131 -3.458632 5 C px 207 -3.280344 8 H s
Vector 95 Occ=0.000000D+00 E= 2.379255D-01
MO Center= -7.9D-02, 3.0D-01, -9.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.012064 6 C s 286 -17.455076 13 C s
160 9.616314 6 C px 43 -7.672765 2 N s
130 -7.302491 5 C s 16 -5.736554 1 N py
289 -4.644511 13 C pz 162 -4.605014 6 C pz
131 4.486029 5 C px 188 -4.467317 7 N s
Vector 96 Occ=0.000000D+00 E= 2.399726D-01
MO Center= -8.3D-02, 2.3D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.243874 6 C s 130 -8.461399 5 C s
132 -6.272013 5 C py 335 -6.053204 16 N s
239 -4.168411 10 N py 237 3.707354 10 N s
189 3.230907 7 N px 287 3.176143 13 C px
288 -3.121821 13 C py 43 -3.093500 2 N s
Vector 97 Occ=0.000000D+00 E= 2.441880D-01
MO Center= -2.4D-01, -1.3D-01, -9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.726841 5 C s 335 -11.573840 16 N s
159 -10.802655 6 C s 14 -9.011759 1 N s
132 5.484251 5 C py 131 -5.090586 5 C px
207 4.528449 8 H s 133 3.933371 5 C pz
217 -3.946136 9 H s 162 3.829236 6 C pz
Vector 98 Occ=0.000000D+00 E= 2.523422D-01
MO Center= -1.2D-01, 2.1D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.702201 6 C s 130 -29.348001 5 C s
160 8.227252 6 C px 217 -6.819910 9 H s
188 -6.241730 7 N s 132 -6.194931 5 C py
15 6.125348 1 N px 14 -6.087414 1 N s
155 4.830850 6 C s 17 -4.266318 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.585624D-01
MO Center= -2.5D-01, -3.2D-01, -2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.113722 16 N s 188 -8.659872 7 N s
159 -7.018895 6 C s 43 6.797678 2 N s
190 6.385272 7 N py 16 5.880837 1 N py
422 5.852641 19 O s 238 -5.359982 10 N px
130 -4.146590 5 C s 160 -4.049462 6 C px
Vector 100 Occ=0.000000D+00 E= 2.623375D-01
MO Center= 1.5D-01, 6.5D-01, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 29.036502 13 C s 130 -19.120060 5 C s
159 -14.139360 6 C s 335 -12.345216 16 N s
14 11.548567 1 N s 188 -7.149188 7 N s
288 -6.645417 13 C py 238 5.992432 10 N px
132 -4.926540 5 C py 16 4.618058 1 N py
Vector 101 Occ=0.000000D+00 E= 2.646766D-01
MO Center= 3.7D-01, -2.3D-03, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.917230 13 C s 159 -13.587553 6 C s
160 -6.715392 6 C px 335 -6.632380 16 N s
288 -6.565084 13 C py 130 6.375852 5 C s
337 -5.601696 16 N py 289 5.476128 13 C pz
161 -4.444871 6 C py 207 -4.355586 8 H s
Vector 102 Occ=0.000000D+00 E= 2.687526D-01
MO Center= 6.0D-01, 7.2D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.588543 13 C s 237 -14.791775 10 N s
159 -9.107243 6 C s 14 8.384588 1 N s
335 8.271016 16 N s 43 -6.281662 2 N s
289 5.574196 13 C pz 160 -5.067455 6 C px
305 -4.318518 14 H s 16 -4.275163 1 N py
Vector 103 Occ=0.000000D+00 E= 2.800182D-01
MO Center= 4.5D-01, 1.2D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 5.215296 16 N s 43 4.176404 2 N s
237 3.955870 10 N s 159 -3.768506 6 C s
238 -3.634545 10 N px 289 -3.068151 13 C pz
315 -3.036193 15 H s 14 -2.744915 1 N s
160 2.688835 6 C px 288 2.701772 13 C py
Vector 104 Occ=0.000000D+00 E= 2.821266D-01
MO Center= 6.3D-01, 1.7D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -20.928483 10 N s 130 19.162156 5 C s
335 16.195818 16 N s 133 7.539138 5 C pz
289 -7.413269 13 C pz 160 -7.293869 6 C px
315 -5.308245 15 H s 336 -5.174112 16 N px
207 -5.023576 8 H s 305 4.935792 14 H s
Vector 105 Occ=0.000000D+00 E= 2.837066D-01
MO Center= -3.0D-01, 5.2D-01, -2.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.263085 13 C s 130 -8.781730 5 C s
335 8.432331 16 N s 191 8.111881 7 N pz
14 -7.065320 1 N s 159 -6.186559 6 C s
422 6.036230 19 O s 289 -5.913969 13 C pz
315 -5.437319 15 H s 239 -5.252652 10 N py
Vector 106 Occ=0.000000D+00 E= 2.941366D-01
MO Center= -2.4D-01, 2.5D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.491411 2 N s 335 17.361922 16 N s
130 -15.119690 5 C s 286 -15.029887 13 C s
16 9.060297 1 N py 131 7.453845 5 C px
240 -7.344187 10 N pz 188 7.285122 7 N s
15 6.973539 1 N px 132 -5.941544 5 C py
Vector 107 Occ=0.000000D+00 E= 2.956658D-01
MO Center= -4.7D-01, -6.1D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.028621 2 N s 14 -21.940727 1 N s
130 -17.268374 5 C s 286 16.325461 13 C s
237 11.585083 10 N s 335 -10.661789 16 N s
239 -7.384408 10 N py 132 -6.996205 5 C py
101 -6.551890 4 O s 44 5.813634 2 N px
Vector 108 Occ=0.000000D+00 E= 3.009171D-01
MO Center= -1.2D-01, 1.2D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -32.089934 16 N s 237 29.534790 10 N s
159 16.759115 6 C s 43 -13.682061 2 N s
188 -11.437779 7 N s 286 -11.236646 13 C s
240 8.945023 10 N pz 162 -6.519625 6 C pz
338 6.344425 16 N pz 207 -6.092273 8 H s
Vector 109 Occ=0.000000D+00 E= 3.088710D-01
MO Center= 4.5D-01, 6.5D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.997620 7 N s 159 -15.494969 6 C s
43 -14.634541 2 N s 14 13.220069 1 N s
237 11.780185 10 N s 239 -8.668384 10 N py
337 8.093199 16 N py 130 -6.974212 5 C s
16 -5.976661 1 N py 155 -4.906937 6 C s
Vector 110 Occ=0.000000D+00 E= 3.132132D-01
MO Center= -2.5D-02, -3.1D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.861886 2 N s 335 -26.511099 16 N s
14 -22.186883 1 N s 130 20.303772 5 C s
16 9.348784 1 N py 237 7.543083 10 N s
45 7.108917 2 N py 46 7.114136 2 N pz
286 -6.698029 13 C s 72 -6.538569 3 O s
Vector 111 Occ=0.000000D+00 E= 3.163357D-01
MO Center= -2.5D-02, -7.6D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.723346 2 N s 15 10.188338 1 N px
256 9.873129 11 H s 14 -9.667204 1 N s
131 -9.218383 5 C px 132 9.208428 5 C py
160 -8.488479 6 C px 188 8.247322 7 N s
266 -8.236627 12 H s 159 -7.163830 6 C s
Vector 112 Occ=0.000000D+00 E= 3.179494D-01
MO Center= 4.6D-01, 2.7D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.140034 2 N s 266 7.111520 12 H s
289 6.815422 13 C pz 133 6.672546 5 C pz
14 -6.279629 1 N s 16 5.239374 1 N py
72 -4.699700 3 O s 126 -4.480120 5 C s
315 4.383541 15 H s 305 -4.056701 14 H s
Vector 113 Occ=0.000000D+00 E= 3.232937D-01
MO Center= 3.8D-01, -8.2D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 22.900991 16 N s 43 18.202260 2 N s
237 -17.089548 10 N s 14 -10.786400 1 N s
286 -7.472123 13 C s 336 -6.657998 16 N px
45 6.477432 2 N py 44 6.092576 2 N px
188 5.945306 7 N s 15 5.557296 1 N px
Vector 114 Occ=0.000000D+00 E= 3.303577D-01
MO Center= 3.9D-01, -1.1D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 12.200496 16 N s 43 -10.856616 2 N s
237 -10.393942 10 N s 14 8.109509 1 N s
289 8.033162 13 C pz 240 -7.354751 10 N pz
131 -6.298283 5 C px 315 5.861608 15 H s
266 -5.110018 12 H s 17 -4.825436 1 N pz
Vector 115 Occ=0.000000D+00 E= 3.336102D-01
MO Center= 2.2D-01, -3.2D-01, 9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 19.162646 16 N s 43 14.002668 2 N s
159 -12.612386 6 C s 14 -10.377249 1 N s
237 -8.748574 10 N s 160 -8.021458 6 C px
238 -7.004118 10 N px 289 6.110278 13 C pz
16 5.562834 1 N py 44 5.523968 2 N px
Vector 116 Occ=0.000000D+00 E= 3.396698D-01
MO Center= 9.5D-02, -3.0D-01, 9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.072683 1 N s 43 -15.699787 2 N s
188 -15.205821 7 N s 422 11.172201 19 O s
335 10.827228 16 N s 130 5.943307 5 C s
191 5.784836 7 N pz 286 -5.776865 13 C s
131 -5.201000 5 C px 45 -4.756975 2 N py
Vector 117 Occ=0.000000D+00 E= 3.420369D-01
MO Center= -2.3D-01, 2.3D-02, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.456926 7 N s 338 6.088865 16 N pz
335 -5.658158 16 N s 286 -5.472490 13 C s
132 4.560219 5 C py 130 4.414926 5 C s
155 -4.420191 6 C s 238 4.304917 10 N px
440 -4.220431 20 H s 159 -4.169404 6 C s
Vector 118 Occ=0.000000D+00 E= 3.475592D-01
MO Center= 5.0D-02, 3.0D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.494394 6 C s 188 -17.511157 7 N s
43 9.781302 2 N s 14 -8.120140 1 N s
16 7.810281 1 N py 286 6.896971 13 C s
335 6.231428 16 N s 237 -5.899678 10 N s
162 -5.636112 6 C pz 337 5.474247 16 N py
Vector 119 Occ=0.000000D+00 E= 3.510096D-01
MO Center= -4.6D-01, -9.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.922668 2 N s 159 -12.401858 6 C s
16 9.295844 1 N py 101 -7.742094 4 O s
337 6.577218 16 N py 393 -5.273067 18 O s
17 5.196278 1 N pz 162 4.878809 6 C pz
188 4.337094 7 N s 237 -4.273321 10 N s
Vector 120 Occ=0.000000D+00 E= 3.585398D-01
MO Center= -6.5D-01, -3.9D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.747411 6 C s 130 21.375185 5 C s
188 21.302414 7 N s 43 18.223103 2 N s
237 -12.725521 10 N s 286 -8.948899 13 C s
72 -8.353363 3 O s 126 8.066080 5 C s
289 7.944447 13 C pz 239 7.614148 10 N py
Vector 121 Occ=0.000000D+00 E= 3.647055D-01
MO Center= 6.7D-01, 1.2D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.376818 5 C s 237 -9.587455 10 N s
43 -8.827108 2 N s 159 -7.768318 6 C s
14 6.180688 1 N s 364 5.985298 17 O s
155 -5.470436 6 C s 133 5.413167 5 C pz
217 5.301165 9 H s 393 5.321604 18 O s
Vector 122 Occ=0.000000D+00 E= 3.725771D-01
MO Center= 6.1D-01, 7.8D-02, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 24.303088 10 N s 335 -19.925374 16 N s
130 14.908016 5 C s 188 -13.634462 7 N s
43 -12.472317 2 N s 338 9.808522 16 N pz
336 7.827485 16 N px 240 6.448758 10 N pz
159 6.181421 6 C s 393 -6.075867 18 O s
Vector 123 Occ=0.000000D+00 E= 3.797644D-01
MO Center= 9.9D-02, 5.4D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.015747 7 N s 14 -17.193027 1 N s
237 15.942718 10 N s 335 -14.610028 16 N s
422 -11.099840 19 O s 282 -9.784166 13 C s
43 9.052102 2 N s 191 -7.357864 7 N pz
336 7.262423 16 N px 190 -6.952195 7 N py
Vector 124 Occ=0.000000D+00 E= 3.913070D-01
MO Center= 6.5D-02, -9.7D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.249952 1 N s 43 -27.170060 2 N s
130 -19.240841 5 C s 286 15.324115 13 C s
16 -13.419546 1 N py 335 11.713951 16 N s
364 -11.388198 17 O s 45 -11.111643 2 N py
237 8.813888 10 N s 15 -8.280017 1 N px
Vector 125 Occ=0.000000D+00 E= 4.032549D-01
MO Center= -1.5D-01, -6.5D-01, -9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.124460 2 N s 237 13.811736 10 N s
101 -13.578681 4 O s 14 -10.984677 1 N s
159 8.462700 6 C s 44 8.324571 2 N px
335 -8.148528 16 N s 46 -7.205168 2 N pz
130 -6.154681 5 C s 240 5.472469 10 N pz
Vector 126 Occ=0.000000D+00 E= 4.079432D-01
MO Center= 4.4D-02, -3.4D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.459904 2 N s 159 -20.524971 6 C s
286 16.977890 13 C s 130 -10.898781 5 C s
188 8.774207 7 N s 155 -8.029305 6 C s
422 -7.232147 19 O s 17 6.970357 1 N pz
16 6.525559 1 N py 72 -6.501429 3 O s
Vector 127 Occ=0.000000D+00 E= 4.217076D-01
MO Center= 3.5D-01, -4.7D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.162587 2 N s 237 -26.543227 10 N s
335 21.042267 16 N s 14 -17.528307 1 N s
15 10.516683 1 N px 45 9.324153 2 N py
16 8.090284 1 N py 422 -7.777359 19 O s
336 -7.534131 16 N px 240 -7.131350 10 N pz
Vector 128 Occ=0.000000D+00 E= 4.231047D-01
MO Center= -5.7D-01, 1.6D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.269557 2 N s 14 -28.287987 1 N s
335 -24.140637 16 N s 422 16.954906 19 O s
237 16.401220 10 N s 130 -15.298645 5 C s
188 -15.246421 7 N s 286 13.794007 13 C s
15 12.473695 1 N px 16 10.281579 1 N py
Vector 129 Occ=0.000000D+00 E= 4.359017D-01
MO Center= -1.6D-01, 1.2D-01, 4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -30.897263 16 N s 188 30.135846 7 N s
422 -22.352660 19 O s 364 12.325880 17 O s
238 10.140529 10 N px 14 9.712999 1 N s
190 -8.353207 7 N py 72 7.920637 3 O s
155 -7.936502 6 C s 191 -7.402799 7 N pz
Vector 130 Occ=0.000000D+00 E= 4.538279D-01
MO Center= 2.5D-01, 9.5D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 10.752583 18 O s 422 -10.285743 19 O s
188 9.051861 7 N s 364 -8.673123 17 O s
159 8.404064 6 C s 337 -8.207680 16 N py
282 -7.775391 13 C s 286 -7.287514 13 C s
184 5.409520 7 N s 43 -5.176529 2 N s
Vector 131 Occ=0.000000D+00 E= 4.691647D-01
MO Center= -7.1D-01, -8.3D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.934592 3 O s 101 -16.347803 4 O s
188 -14.114412 7 N s 44 11.478160 2 N px
46 -11.341270 2 N pz 422 11.318205 19 O s
335 8.736863 16 N s 237 -8.214232 10 N s
130 8.086292 5 C s 393 -7.938558 18 O s
Vector 132 Occ=0.000000D+00 E= 4.746007D-01
MO Center= 8.4D-01, -2.1D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 17.246342 17 O s 393 -17.296367 18 O s
337 15.941406 16 N py 101 11.805075 4 O s
72 -10.516256 3 O s 286 -9.911800 13 C s
130 9.171686 5 C s 44 -6.397598 2 N px
46 6.165433 2 N pz 188 -5.604652 7 N s
Vector 133 Occ=0.000000D+00 E= 4.960939D-01
MO Center= -1.0D-01, 5.6D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.902858 16 N s 286 -11.910330 13 C s
422 7.894646 19 O s 43 7.523656 2 N s
237 -7.414660 10 N s 282 -5.666590 13 C s
364 -5.213044 17 O s 240 -5.006819 10 N pz
101 -4.890377 4 O s 16 4.755870 1 N py
Vector 134 Occ=0.000000D+00 E= 5.058762D-01
MO Center= -3.6D-01, 5.3D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.438998 6 C s 155 14.720138 6 C s
188 -9.250252 7 N s 286 -6.790816 13 C s
130 -6.469657 5 C s 10 -6.408633 1 N s
126 5.700762 5 C s 422 5.697606 19 O s
132 -5.011762 5 C py 184 -4.707226 7 N s
center of mass
--------------
x = 0.05893853 y = -0.06667059 z = 0.01132998
moments of inertia (a.u.)
------------------
1924.356333350664 -631.033405512700 -411.936169436561
-631.033405512700 2317.394287710255 -133.532611740788
-411.936169436561 -133.532611740788 3418.945382173929
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.697879 -1.821462 -1.821462 2.945045
1 0 1 0 1.701852 1.433343 1.433343 -1.164834
1 0 0 1 -0.433914 0.033687 0.033687 -0.501288
2 2 0 0 -62.244356 -520.229180 -520.229180 978.214004
2 1 1 0 -7.971903 -157.768943 -157.768943 307.565982
2 1 0 1 -3.795922 -103.589616 -103.589616 203.383309
2 0 2 0 -60.762101 -424.475284 -424.475284 788.188468
2 0 1 1 -3.268902 -33.938484 -33.938484 64.608067
2 0 0 2 -55.680534 -140.591483 -140.591483 225.502433
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.944931 -1.575587 0.375593 -0.000174 -0.000147 0.000219
2 N -2.439583 -3.601016 -0.344811 -0.000006 0.000112 0.000764
3 O -4.442224 -3.910465 0.766342 0.000104 -0.000015 -0.000477
4 O -1.562978 -4.971552 -1.993151 -0.000077 -0.000109 -0.000183
5 C 1.128112 -0.975157 -1.402972 -0.000135 -0.000281 -0.000590
6 C -2.219131 0.608964 1.538887 0.000057 -0.000240 -0.000392
7 N -2.081109 2.844920 -0.047855 0.000517 0.000478 0.000199
8 H -4.166250 0.089891 1.892960 0.000100 0.000133 -0.000045
9 H -1.305987 1.067771 3.327270 0.000165 0.000001 -0.000002
10 N 2.256481 1.396302 -0.644396 0.000352 0.000060 -0.000238
11 H 2.527539 -2.460931 -1.380736 -0.000281 0.000190 -0.000106
12 H 0.385934 -0.741791 -3.307540 -0.000095 -0.000175 0.000083
13 C 0.530830 3.591455 -0.517797 -0.000373 -0.000013 0.000388
14 H 1.186787 4.797633 1.004022 0.000140 -0.000043 -0.000113
15 H 0.583381 4.627231 -2.287521 -0.000123 -0.000105 0.000131
16 N 4.164532 1.267800 1.213041 -0.000816 -0.000058 -0.000452
17 O 5.086500 -0.798754 1.641173 0.000286 0.000197 0.000521
18 O 4.812878 3.270564 2.165143 0.000789 0.000260 0.000627
19 O -3.250456 2.223994 -2.436638 -0.000042 -0.000051 -0.000339
20 H -4.742708 3.266568 -2.462406 -0.000388 -0.000194 0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.47 | 508.56 |
----------------------------------------
| WALL | 0.47 | 508.74 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -768.36777800 -2.4D-05 0.00070 0.00018 0.01726 0.04487 28997.7
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 1.38553 -0.00003
2 Stretch 1 5 1.47993 0.00001
3 Stretch 1 6 1.47308 -0.00013
4 Stretch 2 3 1.22296 -0.00032
5 Stretch 2 4 1.22557 0.00016
6 Stretch 5 10 1.44655 0.00055
7 Stretch 5 11 1.08015 -0.00033
8 Stretch 5 12 1.08870 -0.00006
9 Stretch 6 7 1.45271 -0.00001
10 Stretch 6 8 1.08269 -0.00014
11 Stretch 6 9 1.08998 0.00007
12 Stretch 7 13 1.45888 -0.00017
13 Stretch 7 19 1.44526 0.00053
14 Stretch 10 13 1.47910 0.00006
15 Stretch 10 16 1.41076 0.00065
16 Stretch 13 14 1.08463 -0.00006
17 Stretch 13 15 1.08546 -0.00017
18 Stretch 16 17 1.21871 0.00004
19 Stretch 16 18 1.22261 0.00070
20 Stretch 19 20 0.96340 0.00021
21 Bend 1 2 3 117.77269 0.00017
22 Bend 1 2 4 115.94678 -0.00000
23 Bend 1 5 10 108.40609 -0.00015
24 Bend 1 5 11 110.18172 0.00001
25 Bend 1 5 12 110.22344 -0.00000
26 Bend 1 6 7 112.00092 0.00025
27 Bend 1 6 8 107.98915 -0.00008
28 Bend 1 6 9 109.55496 -0.00005
29 Bend 2 1 5 114.47222 -0.00004
30 Bend 2 1 6 117.43566 0.00007
31 Bend 3 2 4 126.22409 -0.00015
32 Bend 5 1 6 115.88561 -0.00005
33 Bend 5 10 13 116.04292 -0.00015
34 Bend 5 10 16 116.54883 0.00028
35 Bend 6 7 13 111.51316 0.00001
36 Bend 6 7 19 107.38813 -0.00020
37 Bend 7 6 8 110.76352 -0.00010
38 Bend 7 6 9 107.34537 -0.00007
39 Bend 7 13 10 112.33243 0.00005
40 Bend 7 13 14 109.63321 0.00007
41 Bend 7 13 15 107.94338 -0.00008
42 Bend 7 19 20 103.48114 0.00015
43 Bend 8 6 9 109.15690 0.00005
44 Bend 10 5 11 110.20924 0.00008
45 Bend 10 5 12 107.90260 0.00010
46 Bend 10 13 14 107.35027 -0.00011
47 Bend 10 13 15 109.97903 0.00006
48 Bend 10 16 17 117.34147 0.00019
49 Bend 10 16 18 116.49885 0.00037
50 Bend 11 5 12 109.87544 -0.00004
51 Bend 13 7 19 108.54881 0.00021
52 Bend 13 10 16 116.62622 -0.00016
53 Bend 14 13 15 109.58641 0.00001
54 Bend 17 16 18 126.07840 -0.00055
55 Torsion 1 5 10 13 -57.62653 0.00001
56 Torsion 1 5 10 16 85.67299 -0.00011
57 Torsion 1 6 7 13 -60.11612 -0.00015
58 Torsion 1 6 7 19 58.68332 -0.00002
59 Torsion 2 1 5 10 170.71672 -0.00001
60 Torsion 2 1 5 11 -68.60571 0.00001
61 Torsion 2 1 5 12 52.82193 -0.00004
62 Torsion 2 1 6 7 -113.42392 0.00003
63 Torsion 2 1 6 8 8.79837 0.00001
64 Torsion 2 1 6 9 127.58034 -0.00000
65 Torsion 3 2 1 5 -166.73334 0.00017
66 Torsion 3 2 1 6 -25.77066 0.00012
67 Torsion 4 2 1 5 15.82715 -0.00004
68 Torsion 4 2 1 6 156.78983 -0.00008
69 Torsion 5 1 6 7 26.99470 -0.00001
70 Torsion 5 1 6 8 149.21699 -0.00003
71 Torsion 5 1 6 9 -92.00104 -0.00004
72 Torsion 5 10 13 7 26.22638 0.00001
73 Torsion 5 10 13 14 146.81703 0.00006
74 Torsion 5 10 13 15 -94.02080 0.00003
75 Torsion 5 10 16 17 15.17817 -0.00003
76 Torsion 5 10 16 18 -167.89855 -0.00000
77 Torsion 6 1 5 10 29.12994 -0.00001
78 Torsion 6 1 5 11 149.80752 0.00000
79 Torsion 6 1 5 12 -88.76485 -0.00005
80 Torsion 6 7 13 10 32.99182 -0.00013
81 Torsion 6 7 13 14 -86.27243 -0.00007
82 Torsion 6 7 13 15 154.41077 -0.00008
83 Torsion 6 7 19 20 113.07585 -0.00017
84 Torsion 7 13 10 16 -117.04425 -0.00003
85 Torsion 8 6 7 13 179.25880 -0.00015
86 Torsion 8 6 7 19 -61.94176 -0.00001
87 Torsion 9 6 7 13 60.17511 -0.00011
88 Torsion 9 6 7 19 178.97455 0.00002
89 Torsion 10 13 7 19 -85.11295 -0.00002
90 Torsion 11 5 10 13 -178.28703 0.00004
91 Torsion 11 5 10 16 -34.98752 -0.00007
92 Torsion 12 5 10 13 61.73754 -0.00001
93 Torsion 12 5 10 16 -154.96295 -0.00013
94 Torsion 13 7 19 20 -126.23317 -0.00015
95 Torsion 13 10 16 17 158.26162 -0.00014
96 Torsion 13 10 16 18 -24.81509 -0.00012
97 Torsion 14 13 7 19 155.62281 0.00004
98 Torsion 14 13 10 16 3.54640 0.00001
99 Torsion 15 13 7 19 36.30601 0.00004
100 Torsion 15 13 10 16 122.70857 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 28998.0
Time prior to 1st pass: 28998.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3676983486 -1.69D+03 9.50D-05 5.12D-04 29190.0
d= 0,ls=0.0,diis 2 -768.3677877769 -8.94D-05 2.07D-05 1.47D-05 29381.9
d= 0,ls=0.0,diis 3 -768.3677851966 2.58D-06 1.21D-05 4.82D-05 29573.8
d= 0,ls=0.0,diis 4 -768.3677896948 -4.50D-06 4.75D-06 2.20D-06 29765.7
d= 0,ls=0.0,diis 5 -768.3677898421 -1.47D-07 2.73D-06 7.10D-07 29957.6
Total DFT energy = -768.367789842090
One electron energy = -2875.306308130636
Coulomb energy = 1283.643850600616
Exchange-Corr. energy = -96.327166275983
Nuclear repulsion energy = 919.621833963913
Numeric. integr. density = 100.000060929473
Total iterative time = 959.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028232D+01
MO Center= -1.2D+00, 3.2D-01, 8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452766 6 C s
Vector 14 Occ=2.000000D+00 E=-1.278097D+00
MO Center= 2.3D+00, 6.5D-01, 7.5D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404457 16 N s 356 0.253587 17 O s
385 0.250506 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265987D+00
MO Center= -1.4D+00, -2.0D+00, -2.2D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407313 2 N s 64 0.248715 3 O s
93 0.248541 4 O s
Vector 16 Occ=2.000000D+00 E=-1.121968D+00
MO Center= -1.4D+00, 1.2D+00, -7.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422284 19 O s 180 0.287967 7 N s
418 0.282998 19 O s
Vector 17 Occ=2.000000D+00 E=-1.097581D+00
MO Center= 2.4D+00, 6.7D-01, 8.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353213 18 O s 356 0.348756 17 O s
389 -0.251740 18 O s 360 0.249824 17 O s
329 -0.215250 16 N py 325 -0.152592 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083950D+00
MO Center= -1.5D+00, -2.2D+00, -2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354883 3 O s 93 -0.346083 4 O s
68 0.255706 3 O s 97 -0.250414 4 O s
36 -0.154491 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035610D+00
MO Center= 2.1D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307180 10 N s 6 0.243773 1 N s
414 -0.188684 19 O s 122 0.163033 5 C s
233 0.152940 10 N s
Vector 20 Occ=2.000000D+00 E=-9.816008D-01
MO Center= 6.1D-02, -3.0D-01, 3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.349100 1 N s 229 -0.293374 10 N s
Vector 21 Occ=2.000000D+00 E=-9.116917D-01
MO Center= -7.9D-01, 1.0D+00, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335861 7 N s 414 -0.258786 19 O s
418 -0.198099 19 O s 151 0.169030 6 C s
278 0.167246 13 C s 184 0.156884 7 N s
Vector 22 Occ=2.000000D+00 E=-7.915713D-01
MO Center= 7.1D-01, -6.8D-02, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.330890 5 C s 327 -0.190273 16 N s
Vector 23 Occ=2.000000D+00 E=-7.867031D-01
MO Center= -3.8D-01, 4.8D-01, 7.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.307522 13 C s 151 -0.278641 6 C s
35 0.153471 2 N s
Vector 24 Occ=2.000000D+00 E=-7.149733D-01
MO Center= -1.7D-01, 5.3D-01, -7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261138 7 N s 151 -0.181431 6 C s
278 -0.177936 13 C s
Vector 25 Occ=2.000000D+00 E=-6.612389D-01
MO Center= 1.7D-02, -6.1D-02, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207028 2 N s 229 0.187580 10 N s
6 -0.181782 1 N s 327 -0.173400 16 N s
64 -0.155356 3 O s
Vector 26 Occ=2.000000D+00 E=-6.172506D-01
MO Center= -3.4D-01, 6.3D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.158620 5 C s
Vector 27 Occ=2.000000D+00 E=-6.034320D-01
MO Center= 8.0D-01, 1.4D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.159582 16 N px
Vector 28 Occ=2.000000D+00 E=-6.007775D-01
MO Center= 9.4D-01, -1.9D-02, 3.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.198108 17 O s 389 0.194389 18 O s
356 0.184809 17 O s 327 -0.174412 16 N s
385 0.172099 18 O s 330 -0.162436 16 N pz
35 -0.154875 2 N s 97 0.155206 4 O s
Vector 29 Occ=2.000000D+00 E=-5.855297D-01
MO Center= -1.3D-01, -1.3D-01, 3.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.139268 1 N pz
Vector 30 Occ=2.000000D+00 E=-5.793523D-01
MO Center= -3.0D-01, -1.1D+00, 1.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.166447 4 O s 68 0.165523 3 O s
93 0.157402 4 O s 330 0.157299 16 N pz
36 0.155666 2 N px 38 0.152585 2 N pz
Vector 31 Occ=2.000000D+00 E=-5.689022D-01
MO Center= 5.8D-01, -1.0D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.155205 16 N px
Vector 32 Occ=2.000000D+00 E=-5.573951D-01
MO Center= -1.2D-01, 1.9D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.138378 2 N py 237 0.131241 10 N s
415 -0.128910 19 O px
Vector 33 Occ=2.000000D+00 E=-5.418893D-01
MO Center= 4.7D-01, -4.7D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.183490 17 O s 329 0.175032 16 N py
97 0.168968 4 O s 389 -0.168479 18 O s
Vector 34 Occ=2.000000D+00 E=-5.279949D-01
MO Center= -3.7D-01, -6.0D-01, 9.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.173507 3 O s 38 0.164310 2 N pz
97 0.159940 4 O s 65 0.156233 3 O px
Vector 35 Occ=2.000000D+00 E=-5.113862D-01
MO Center= -8.2D-01, 8.1D-01, -5.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.182150 19 O s 414 0.158205 19 O s
181 0.150819 7 N px
Vector 36 Occ=2.000000D+00 E=-4.874655D-01
MO Center= -5.6D-01, -1.5D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.175655 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.740400D-01
MO Center= -1.8D-02, 6.2D-01, -5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164603 19 O py 123 0.154799 5 C px
Vector 38 Occ=2.000000D+00 E=-4.609944D-01
MO Center= -1.3D-01, 1.2D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.197674 13 C pz 313 -0.172765 15 H s
285 0.151638 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.554442D-01
MO Center= 2.0D-01, 9.2D-02, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.164560 5 C py 254 -0.161146 11 H s
Vector 40 Occ=2.000000D+00 E=-4.450952D-01
MO Center= -7.9D-01, 5.6D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.209203 6 C px 205 -0.182708 8 H s
156 0.164101 6 C px
Vector 41 Occ=2.000000D+00 E=-3.755792D-01
MO Center= 5.0D-01, 1.0D-01, 7.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.167974 10 N s 359 0.168106 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.581098D-01
MO Center= 8.7D-01, -3.6D-01, 3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.221538 10 N s 14 -0.174818 1 N s
386 0.169838 18 O px 357 0.161292 17 O px
390 0.154321 18 O px
Vector 43 Occ=2.000000D+00 E=-3.542629D-01
MO Center= -1.2D+00, 1.1D+00, -8.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.277447 19 O py 420 0.266216 19 O py
415 0.209582 19 O px 419 0.196564 19 O px
412 0.192435 19 O py 417 -0.181383 19 O pz
421 -0.173830 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.467625D-01
MO Center= 2.3D+00, 6.1D-01, 8.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.250956 18 O pz 359 0.232288 17 O pz
392 -0.227096 18 O pz 363 0.208885 17 O pz
43 0.199632 2 N s 357 -0.194219 17 O px
237 -0.187419 10 N s 361 -0.176706 17 O px
384 -0.172580 18 O pz 386 0.166392 18 O px
Vector 45 Occ=2.000000D+00 E=-3.345521D-01
MO Center= -1.2D+00, -1.9D+00, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208338 4 O pz 66 0.194700 3 O py
67 -0.195021 3 O pz 100 0.186705 4 O pz
70 0.177375 3 O py 94 0.175837 4 O px
71 -0.173662 3 O pz 335 0.163066 16 N s
98 0.158965 4 O px 159 0.157617 6 C s
Vector 46 Occ=2.000000D+00 E=-3.322874D-01
MO Center= -1.5D-01, -5.3D-01, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.186263 18 O px 390 -0.178754 18 O px
95 0.172669 4 O py 126 0.152229 5 C s
Vector 47 Occ=2.000000D+00 E=-3.224902D-01
MO Center= 1.4D+00, 2.5D-01, 6.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.179669 17 O px 357 0.177018 17 O px
359 0.174786 17 O pz 387 0.169811 18 O py
363 0.168675 17 O pz 358 0.158142 17 O py
Vector 48 Occ=2.000000D+00 E=-3.178977D-01
MO Center= -6.9D-01, -1.4D+00, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.241711 4 O px 66 -0.218291 3 O py
98 0.217255 4 O px 70 -0.209830 3 O py
237 -0.194346 10 N s 90 0.168760 4 O px
62 -0.150228 3 O py
Vector 49 Occ=2.000000D+00 E=-3.082130D-01
MO Center= -4.0D-01, -7.4D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215598 1 N pz 13 0.180545 1 N pz
67 -0.172355 3 O pz 335 0.163826 16 N s
236 0.158693 10 N pz 71 -0.154976 3 O pz
Vector 50 Occ=2.000000D+00 E=-2.884434D-01
MO Center= -6.6D-01, 6.6D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.243086 7 N py 182 0.235159 7 N py
185 -0.168664 7 N px 178 0.160784 7 N py
Vector 51 Occ=0.000000D+00 E=-8.631618D-02
MO Center= 2.2D+00, 6.5D-01, 6.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.467529 6 C s 334 0.336243 16 N pz
332 -0.290416 16 N px 330 0.285966 16 N pz
328 -0.244371 16 N px 286 -0.223645 13 C s
363 -0.208997 17 O pz 392 -0.198887 18 O pz
326 0.189228 16 N pz 130 -0.186480 5 C s
Vector 52 Occ=0.000000D+00 E=-7.384616D-02
MO Center= -1.3D+00, -1.9D+00, -1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.599435 5 C s 159 -0.526794 6 C s
43 0.422361 2 N s 237 -0.317018 10 N s
42 -0.310486 2 N pz 38 -0.267816 2 N pz
16 0.259532 1 N py 286 0.242569 13 C s
41 0.234740 2 N py 40 -0.219878 2 N px
Vector 53 Occ=0.000000D+00 E=-3.150202D-02
MO Center= -2.0D+00, 1.9D+00, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.872997 13 C s 159 2.399193 6 C s
441 -0.886931 20 H s 43 -0.791566 2 N s
207 -0.705802 8 H s 315 -0.700519 15 H s
335 -0.682793 16 N s 305 -0.541905 14 H s
217 -0.533973 9 H s 155 0.520550 6 C s
Vector 54 Occ=0.000000D+00 E=-4.839741D-03
MO Center= -3.5D-01, 1.5D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.239277 13 C s 217 -2.091643 9 H s
159 1.658424 6 C s 305 -1.438736 14 H s
256 -1.094083 11 H s 441 0.956508 20 H s
237 -0.908027 10 N s 14 -0.871421 1 N s
315 -0.775985 15 H s 132 -0.734584 5 C py
Vector 55 Occ=0.000000D+00 E=-1.100145D-03
MO Center= 1.6D-01, 1.6D+00, -9.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.370743 6 C s 130 -3.764453 5 C s
315 3.330183 15 H s 286 -3.261281 13 C s
266 1.809468 12 H s 289 1.721483 13 C pz
217 -1.534542 9 H s 207 -1.092053 8 H s
305 -0.984709 14 H s 131 0.881627 5 C px
Vector 56 Occ=0.000000D+00 E= 8.280011D-03
MO Center= 2.3D-01, 9.3D-01, -9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.960409 5 C s 286 -6.062170 13 C s
266 -2.465829 12 H s 315 1.813720 15 H s
305 1.633287 14 H s 256 -1.527229 11 H s
14 -1.498024 1 N s 126 1.424833 5 C s
239 1.111528 10 N py 207 -1.006909 8 H s
Vector 57 Occ=0.000000D+00 E= 1.741910D-02
MO Center= -1.8D+00, 7.5D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.907918 8 H s 159 -1.977934 6 C s
160 1.729018 6 C px 188 -1.689267 7 N s
217 -1.610245 9 H s 161 1.478836 6 C py
130 1.168415 5 C s 335 -0.981350 16 N s
422 0.792403 19 O s 256 -0.777688 11 H s
Vector 58 Occ=0.000000D+00 E= 2.718702D-02
MO Center= 4.0D-01, 7.2D-02, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.165829 6 C s 256 3.582352 11 H s
188 -3.191640 7 N s 217 -2.964205 9 H s
130 -2.845344 5 C s 315 -2.326601 15 H s
305 2.229439 14 H s 266 -2.144071 12 H s
286 -2.100972 13 C s 160 1.808708 6 C px
Vector 59 Occ=0.000000D+00 E= 3.180875D-02
MO Center= -4.3D-01, -6.1D-02, 4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.066803 13 C s 256 -3.610590 11 H s
207 -3.590226 8 H s 266 3.067093 12 H s
160 -2.726842 6 C px 130 -2.645380 5 C s
131 2.570218 5 C px 288 -2.322969 13 C py
217 2.125926 9 H s 132 -2.029307 5 C py
Vector 60 Occ=0.000000D+00 E= 3.787115D-02
MO Center= 2.4D-01, 1.1D+00, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.887319 5 C s 305 -5.022393 14 H s
266 -4.948114 12 H s 159 -3.851021 6 C s
315 3.835456 15 H s 289 3.482892 13 C pz
286 3.208192 13 C s 256 3.183031 11 H s
132 2.813092 5 C py 131 -2.499608 5 C px
Vector 61 Occ=0.000000D+00 E= 4.091943D-02
MO Center= 8.5D-01, 1.2D+00, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.297044 6 C s 286 -4.346197 13 C s
305 2.612312 14 H s 160 2.236996 6 C px
217 -2.151148 9 H s 207 2.092395 8 H s
289 -2.041588 13 C pz 287 1.957670 13 C px
43 -1.710011 2 N s 256 -1.372524 11 H s
Vector 62 Occ=0.000000D+00 E= 5.379875D-02
MO Center= -5.3D-01, -1.2D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.770319 6 C s 188 -3.858692 7 N s
286 3.208673 13 C s 162 -2.392830 6 C pz
256 -2.123096 11 H s 43 -2.025127 2 N s
160 1.895831 6 C px 14 -1.790635 1 N s
315 -1.366615 15 H s 45 -1.289766 2 N py
Vector 63 Occ=0.000000D+00 E= 6.926311D-02
MO Center= -4.1D-01, 5.7D-01, -7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.379213 6 C s 130 4.723567 5 C s
266 -4.235445 12 H s 14 -3.096999 1 N s
188 -3.030470 7 N s 162 -2.635414 6 C pz
133 -2.321877 5 C pz 132 1.905417 5 C py
217 1.486533 9 H s 155 1.410295 6 C s
Vector 64 Occ=0.000000D+00 E= 7.263316D-02
MO Center= -5.4D-01, 1.5D+00, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.019490 10 N s 286 -4.985440 13 C s
217 4.219343 9 H s 130 -3.777871 5 C s
315 -3.713861 15 H s 289 -3.462965 13 C pz
305 3.170155 14 H s 14 3.121566 1 N s
422 2.750088 19 O s 191 2.123375 7 N pz
Vector 65 Occ=0.000000D+00 E= 8.461964D-02
MO Center= -4.7D-01, 3.9D-01, 5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.748118 5 C s 207 -5.070671 8 H s
160 -4.188647 6 C px 237 -4.110618 10 N s
131 -3.847748 5 C px 159 2.927769 6 C s
188 -2.811680 7 N s 287 2.647466 13 C px
256 2.230987 11 H s 266 -2.199166 12 H s
Vector 66 Occ=0.000000D+00 E= 8.905732D-02
MO Center= -4.0D-01, 3.1D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.838294 5 C s 159 -13.082513 6 C s
160 -5.735961 6 C px 43 4.709051 2 N s
207 -4.257515 8 H s 133 3.651547 5 C pz
217 3.377693 9 H s 132 2.478569 5 C py
287 -2.386408 13 C px 14 -2.283177 1 N s
Vector 67 Occ=0.000000D+00 E= 9.069480D-02
MO Center= 8.5D-02, 9.6D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.482261 13 C s 159 8.547311 6 C s
237 -7.051103 10 N s 188 -6.306106 7 N s
315 -6.245072 15 H s 217 -4.744831 9 H s
14 -4.141448 1 N s 160 3.792446 6 C px
289 -3.547746 13 C pz 305 3.016370 14 H s
Vector 68 Occ=0.000000D+00 E= 9.649022D-02
MO Center= 1.7D-01, -5.6D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.292710 5 C s 159 -8.885548 6 C s
335 -7.410678 16 N s 43 -5.137712 2 N s
131 -4.883903 5 C px 256 4.519587 11 H s
207 4.470684 8 H s 237 3.934654 10 N s
132 3.823871 5 C py 305 3.312698 14 H s
Vector 69 Occ=0.000000D+00 E= 9.841614D-02
MO Center= 3.8D-01, 8.3D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.198730 6 C s 266 6.081909 12 H s
188 -5.891569 7 N s 286 -5.258620 13 C s
305 -4.519903 14 H s 288 4.400876 13 C py
160 3.382009 6 C px 237 3.315999 10 N s
335 3.091617 16 N s 217 -2.996878 9 H s
Vector 70 Occ=0.000000D+00 E= 1.023621D-01
MO Center= -3.2D-01, -7.1D-01, -5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.247928 1 N s 132 4.906468 5 C py
188 -4.748939 7 N s 256 4.291996 11 H s
335 -4.227582 16 N s 159 -4.068528 6 C s
45 -3.510514 2 N py 44 -3.359975 2 N px
72 -3.108104 3 O s 130 2.874448 5 C s
Vector 71 Occ=0.000000D+00 E= 1.053350D-01
MO Center= 4.8D-01, 1.3D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.378608 13 C s 130 -17.545547 5 C s
14 7.269074 1 N s 132 -5.025152 5 C py
315 -4.577325 15 H s 159 -4.268821 6 C s
237 4.265217 10 N s 239 -4.096111 10 N py
288 -4.069693 13 C py 188 -3.683601 7 N s
Vector 72 Occ=0.000000D+00 E= 1.113440D-01
MO Center= -7.8D-01, 1.1D+00, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.517722 6 C s 286 -12.762613 13 C s
237 12.180845 10 N s 130 -11.647860 5 C s
43 -8.370590 2 N s 162 -5.296850 6 C pz
14 5.010706 1 N s 335 -4.870889 16 N s
133 -3.873895 5 C pz 16 -3.814477 1 N py
Vector 73 Occ=0.000000D+00 E= 1.143082D-01
MO Center= -1.4D-01, 7.7D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.835755 6 C s 217 -8.659179 9 H s
14 -6.056897 1 N s 237 5.350269 10 N s
43 5.118185 2 N s 162 4.801106 6 C pz
266 -3.893333 12 H s 131 -3.404950 5 C px
335 -3.075149 16 N s 188 2.958839 7 N s
Vector 74 Occ=0.000000D+00 E= 1.183814D-01
MO Center= 9.6D-01, 2.5D-01, 6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.773047 5 C s 286 -7.752789 13 C s
256 -6.115308 11 H s 159 -3.811605 6 C s
337 3.796622 16 N py 133 3.641200 5 C pz
43 3.603497 2 N s 393 -3.607122 18 O s
305 3.314970 14 H s 14 -2.884510 1 N s
Vector 75 Occ=0.000000D+00 E= 1.209819D-01
MO Center= -1.0D+00, 1.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 6.920769 8 H s 160 6.082693 6 C px
217 -4.694090 9 H s 130 -4.640624 5 C s
188 -4.544605 7 N s 286 -3.570664 13 C s
72 2.482679 3 O s 315 2.223166 15 H s
189 -2.103979 7 N px 133 -2.088773 5 C pz
Vector 76 Occ=0.000000D+00 E= 1.225092D-01
MO Center= -6.9D-02, 2.3D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.930811 5 C s 266 -5.941066 12 H s
43 -5.689599 2 N s 286 -4.574400 13 C s
288 4.451069 13 C py 159 -4.048863 6 C s
207 3.993136 8 H s 315 -3.610770 15 H s
289 -3.508911 13 C pz 14 3.483849 1 N s
Vector 77 Occ=0.000000D+00 E= 1.294659D-01
MO Center= -2.2D-01, 4.8D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.113872 6 C s 130 -11.862815 5 C s
160 8.287106 6 C px 289 -8.111023 13 C pz
237 7.867819 10 N s 315 -6.903158 15 H s
266 6.758215 12 H s 286 -6.628318 13 C s
335 -6.004403 16 N s 207 5.852340 8 H s
Vector 78 Occ=0.000000D+00 E= 1.304690D-01
MO Center= -6.1D-01, -2.2D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.068740 7 N s 266 -5.024762 12 H s
315 5.044062 15 H s 159 -4.951263 6 C s
130 4.173155 5 C s 422 -3.716253 19 O s
289 3.611715 13 C pz 133 -3.591091 5 C pz
305 -3.428978 14 H s 101 2.592063 4 O s
Vector 79 Occ=0.000000D+00 E= 1.371034D-01
MO Center= 2.1D-01, -9.0D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -6.699853 11 H s 159 6.094490 6 C s
305 4.786017 14 H s 131 4.701424 5 C px
188 -4.613595 7 N s 132 -4.461980 5 C py
337 -3.817371 16 N py 126 3.605693 5 C s
364 -3.262365 17 O s 239 3.170410 10 N py
Vector 80 Occ=0.000000D+00 E= 1.421077D-01
MO Center= 4.5D-01, 1.8D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.185595 13 C s 159 -9.231241 6 C s
256 -5.927760 11 H s 132 -4.905552 5 C py
305 -4.488689 14 H s 289 4.381753 13 C pz
72 -4.120766 3 O s 335 -3.808347 16 N s
14 3.758488 1 N s 160 -3.682934 6 C px
Vector 81 Occ=0.000000D+00 E= 1.522923D-01
MO Center= -4.0D-01, 4.4D-01, -6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.710173 7 N s 159 -9.993005 6 C s
14 9.623156 1 N s 422 -7.672829 19 O s
237 -6.631911 10 N s 335 6.009136 16 N s
266 4.815172 12 H s 337 -4.670898 16 N py
364 -4.279378 17 O s 162 4.239869 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.621050D-01
MO Center= 3.1D-02, 6.8D-03, 5.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.407073 2 N s 14 -11.203937 1 N s
159 -9.198904 6 C s 286 7.838260 13 C s
16 6.079204 1 N py 44 5.987851 2 N px
130 -4.918447 5 C s 101 -3.281470 4 O s
45 3.151445 2 N py 72 3.002681 3 O s
Vector 83 Occ=0.000000D+00 E= 1.673153D-01
MO Center= -3.7D-01, -6.1D-01, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.663860 2 N s 14 -8.959510 1 N s
46 7.602875 2 N pz 72 -7.390561 3 O s
101 7.033077 4 O s 45 6.179113 2 N py
132 -5.437159 5 C py 16 4.177963 1 N py
44 -3.463631 2 N px 289 -3.444568 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.683367D-01
MO Center= 6.1D-01, 1.3D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.130021 5 C s 159 -15.862480 6 C s
237 -11.819144 10 N s 335 10.407059 16 N s
14 8.018467 1 N s 337 7.151051 16 N py
43 -6.829921 2 N s 393 -6.695648 18 O s
364 5.514918 17 O s 160 -5.433103 6 C px
Vector 85 Occ=0.000000D+00 E= 1.770753D-01
MO Center= -8.7D-01, -2.7D-02, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -13.094571 13 C s 130 12.146884 5 C s
188 10.929442 7 N s 422 -6.709650 19 O s
288 5.875522 13 C py 155 -5.580569 6 C s
190 -4.464164 7 N py 282 -3.516442 13 C s
191 -3.188244 7 N pz 159 3.167172 6 C s
Vector 86 Occ=0.000000D+00 E= 1.780023D-01
MO Center= -3.6D-01, 6.0D-01, -6.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -5.714490 16 N s 43 5.547753 2 N s
130 5.483036 5 C s 159 -5.373676 6 C s
286 4.691308 13 C s 14 -3.335892 1 N s
288 -3.002199 13 C py 162 2.328368 6 C pz
155 2.135740 6 C s 238 2.137740 10 N px
Vector 87 Occ=0.000000D+00 E= 1.868826D-01
MO Center= 1.8D-01, 3.8D-01, 2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.740653 10 N s 335 -10.707692 16 N s
188 6.866307 7 N s 286 -5.953256 13 C s
43 5.689571 2 N s 282 -4.769444 13 C s
161 3.387906 6 C py 240 3.386683 10 N pz
14 -3.165946 1 N s 191 -2.988645 7 N pz
Vector 88 Occ=0.000000D+00 E= 1.937235D-01
MO Center= 5.0D-01, 8.9D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.802716 2 N s 14 -9.653093 1 N s
188 8.741263 7 N s 130 7.847476 5 C s
238 5.963301 10 N px 286 -5.469399 13 C s
237 -4.676817 10 N s 126 4.079221 5 C s
217 -3.719413 9 H s 256 3.709491 11 H s
Vector 89 Occ=0.000000D+00 E= 2.043296D-01
MO Center= 1.0D+00, 4.0D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.930773 6 C s 237 -8.628673 10 N s
188 -7.148588 7 N s 335 7.119405 16 N s
43 -5.977032 2 N s 130 5.220848 5 C s
266 -3.927808 12 H s 338 -3.536350 16 N pz
337 -3.196798 16 N py 162 -3.149247 6 C pz
Vector 90 Occ=0.000000D+00 E= 2.067709D-01
MO Center= -1.7D-01, 5.1D-01, -9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.757938 2 N s 286 16.378053 13 C s
130 -13.661472 5 C s 159 -8.977757 6 C s
16 5.213714 1 N py 15 4.969739 1 N px
288 -4.058257 13 C py 160 -3.797791 6 C px
337 -3.767855 16 N py 131 3.507998 5 C px
Vector 91 Occ=0.000000D+00 E= 2.091253D-01
MO Center= 6.7D-02, -5.7D-02, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.913746 2 N s 131 4.761514 5 C px
188 4.398356 7 N s 337 4.134738 16 N py
289 -3.328753 13 C pz 393 -3.288473 18 O s
256 -3.045152 11 H s 364 3.048402 17 O s
286 -2.894588 13 C s 315 -2.896979 15 H s
Vector 92 Occ=0.000000D+00 E= 2.211372D-01
MO Center= -2.6D-01, 1.1D+00, -7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.882474 16 N s 159 -9.382730 6 C s
286 -8.578116 13 C s 160 -6.640612 6 C px
130 5.111307 5 C s 207 -4.929932 8 H s
188 4.835351 7 N s 43 4.489040 2 N s
337 4.094199 16 N py 14 -3.963826 1 N s
Vector 93 Occ=0.000000D+00 E= 2.226631D-01
MO Center= -2.8D-01, -4.9D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.486851 5 C s 159 7.681564 6 C s
14 -4.768433 1 N s 133 4.404397 5 C pz
188 -4.407906 7 N s 15 -4.299532 1 N px
44 4.287271 2 N px 335 -4.246853 16 N s
162 -3.886348 6 C pz 72 3.615381 3 O s
Vector 94 Occ=0.000000D+00 E= 2.312044D-01
MO Center= -4.4D-01, 2.3D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.279397 2 N s 335 6.244858 16 N s
237 -5.186396 10 N s 161 4.936419 6 C py
191 -4.381150 7 N pz 130 -3.916844 5 C s
17 3.718994 1 N pz 131 -3.413429 5 C px
188 3.420788 7 N s 287 3.308885 13 C px
Vector 95 Occ=0.000000D+00 E= 2.379243D-01
MO Center= -1.3D-01, 3.4D-01, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.527419 6 C s 286 -17.578820 13 C s
160 9.714361 6 C px 43 -7.626323 2 N s
130 -7.305879 5 C s 16 -5.568873 1 N py
289 -4.639040 13 C pz 162 -4.610966 6 C pz
131 4.436994 5 C px 188 -4.429139 7 N s
Vector 96 Occ=0.000000D+00 E= 2.399614D-01
MO Center= -4.8D-02, 1.5D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.972403 6 C s 130 -7.777011 5 C s
335 -6.441961 16 N s 132 -6.381363 5 C py
239 -4.243527 10 N py 237 3.740735 10 N s
288 -3.290062 13 C py 238 3.189087 10 N px
191 -3.161131 7 N pz 189 3.065279 7 N px
Vector 97 Occ=0.000000D+00 E= 2.440191D-01
MO Center= -2.3D-01, -1.1D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.414739 5 C s 159 -12.173183 6 C s
335 -11.474969 16 N s 14 -8.799585 1 N s
132 5.716417 5 C py 131 -5.252814 5 C px
207 4.461966 8 H s 162 4.062943 6 C pz
133 3.999140 5 C pz 217 -3.800720 9 H s
Vector 98 Occ=0.000000D+00 E= 2.523452D-01
MO Center= -1.3D-01, 2.2D-01, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.983002 6 C s 130 -28.431748 5 C s
160 8.422852 6 C px 217 -6.926060 9 H s
14 -6.785703 1 N s 188 -6.148083 7 N s
15 6.097905 1 N px 132 -5.890180 5 C py
155 4.898264 6 C s 17 -4.226317 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.587582D-01
MO Center= -2.5D-01, -3.1D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.554076 16 N s 188 -8.717893 7 N s
43 6.478455 2 N s 190 6.506112 7 N py
159 -6.107314 6 C s 422 5.906137 19 O s
16 5.697401 1 N py 238 -5.592573 10 N px
160 -3.823442 6 C px 130 -3.329117 5 C s
Vector 100 Occ=0.000000D+00 E= 2.623427D-01
MO Center= 1.4D-01, 6.4D-01, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 28.613239 13 C s 130 -20.252620 5 C s
159 -13.389804 6 C s 14 11.637626 1 N s
335 -11.529586 16 N s 188 -7.570020 7 N s
288 -6.589039 13 C py 238 5.824990 10 N px
132 -5.062142 5 C py 16 4.753164 1 N py
Vector 101 Occ=0.000000D+00 E= 2.647047D-01
MO Center= 3.5D-01, 1.0D-02, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 25.983548 13 C s 159 -14.452489 6 C s
160 -7.038212 6 C px 288 -6.885665 13 C py
130 6.124800 5 C s 335 -6.097442 16 N s
337 -5.559343 16 N py 289 5.480866 13 C pz
161 -4.602065 6 C py 207 -4.451766 8 H s
Vector 102 Occ=0.000000D+00 E= 2.686098D-01
MO Center= 6.2D-01, 7.0D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.103742 13 C s 237 -14.941360 10 N s
159 -8.693772 6 C s 14 8.578759 1 N s
335 8.442597 16 N s 43 -6.663683 2 N s
289 5.412562 13 C pz 160 -4.946536 6 C px
16 -4.377705 1 N py 305 -4.204149 14 H s
Vector 103 Occ=0.000000D+00 E= 2.801861D-01
MO Center= 3.9D-01, 8.5D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.744210 10 N s 335 4.669692 16 N s
43 4.467778 2 N s 159 -3.705959 6 C s
130 -3.572072 5 C s 238 -3.462525 10 N px
14 -2.915091 1 N s 315 -2.908372 15 H s
289 -2.824115 13 C pz 160 2.801153 6 C px
Vector 104 Occ=0.000000D+00 E= 2.820961D-01
MO Center= 6.7D-01, 1.9D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 21.100487 10 N s 130 -19.061342 5 C s
335 -16.864080 16 N s 133 -7.470383 5 C pz
289 7.403244 13 C pz 160 6.893267 6 C px
315 5.279120 15 H s 336 5.275912 16 N px
337 -4.838356 16 N py 393 4.818895 18 O s
Vector 105 Occ=0.000000D+00 E= 2.835779D-01
MO Center= -2.6D-01, 5.3D-01, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.331267 13 C s 335 9.423121 16 N s
191 8.157664 7 N pz 130 -7.596883 5 C s
14 -7.189212 1 N s 159 -6.082430 6 C s
289 -6.058768 13 C pz 422 6.082177 19 O s
315 -5.464501 15 H s 239 -5.034879 10 N py
Vector 106 Occ=0.000000D+00 E= 2.942958D-01
MO Center= -2.0D-01, 3.1D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.384114 2 N s 335 17.745629 16 N s
286 -16.284704 13 C s 130 -13.863069 5 C s
16 8.783297 1 N py 188 7.367428 7 N s
240 -7.216144 10 N pz 131 7.160316 5 C px
15 6.592857 1 N px 238 -5.479343 10 N px
Vector 107 Occ=0.000000D+00 E= 2.956397D-01
MO Center= -4.9D-01, -6.8D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.229828 2 N s 14 -22.358911 1 N s
130 -17.651642 5 C s 286 15.079007 13 C s
237 12.621665 10 N s 335 -11.301404 16 N s
132 -7.214343 5 C py 239 -6.992070 10 N py
101 -6.859070 4 O s 44 6.210033 2 N px
Vector 108 Occ=0.000000D+00 E= 3.010068D-01
MO Center= -1.5D-01, 1.2D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 31.633501 16 N s 237 -28.752377 10 N s
159 -16.244463 6 C s 43 15.026208 2 N s
188 11.354438 7 N s 286 11.370151 13 C s
240 -9.030772 10 N pz 162 6.492754 6 C pz
207 6.247154 8 H s 338 -6.203281 16 N pz
Vector 109 Occ=0.000000D+00 E= 3.087834D-01
MO Center= 4.6D-01, 6.7D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.060855 7 N s 159 -15.377367 6 C s
43 -14.253637 2 N s 14 12.859839 1 N s
237 11.965274 10 N s 239 -8.807582 10 N py
337 8.111212 16 N py 130 -7.132761 5 C s
16 -5.962777 1 N py 335 -4.899685 16 N s
Vector 110 Occ=0.000000D+00 E= 3.130838D-01
MO Center= -2.6D-02, -2.9D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.269640 2 N s 335 -25.945802 16 N s
14 -21.761294 1 N s 130 20.364390 5 C s
16 9.374996 1 N py 237 7.270282 10 N s
45 7.032965 2 N py 46 6.938908 2 N pz
286 -6.891282 13 C s 72 -6.413759 3 O s
Vector 111 Occ=0.000000D+00 E= 3.164342D-01
MO Center= -3.2D-02, -8.0D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.626223 2 N s 14 -10.526208 1 N s
15 10.354117 1 N px 256 9.766937 11 H s
132 9.390326 5 C py 131 -9.133747 5 C px
160 -8.173711 6 C px 266 -8.153184 12 H s
188 7.460721 7 N s 130 6.535733 5 C s
Vector 112 Occ=0.000000D+00 E= 3.180222D-01
MO Center= 4.8D-01, 2.8D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.235746 2 N s 266 7.045295 12 H s
289 6.667129 13 C pz 133 6.583390 5 C pz
14 -6.417289 1 N s 16 5.270939 1 N py
72 -4.627030 3 O s 126 -4.460194 5 C s
315 4.310758 15 H s 305 -3.958853 14 H s
Vector 113 Occ=0.000000D+00 E= 3.231751D-01
MO Center= 3.6D-01, -8.5D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 23.255323 16 N s 43 17.723979 2 N s
237 -17.105584 10 N s 14 -10.465149 1 N s
286 -7.316089 13 C s 336 -6.599820 16 N px
45 6.441478 2 N py 188 6.161753 7 N s
44 6.038272 2 N px 15 5.623949 1 N px
Vector 114 Occ=0.000000D+00 E= 3.303383D-01
MO Center= 4.0D-01, -8.5D-02, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 11.908559 16 N s 43 -10.397119 2 N s
237 -10.259361 10 N s 289 8.168549 13 C pz
14 7.813555 1 N s 240 -7.349309 10 N pz
131 -6.183714 5 C px 315 5.930829 15 H s
266 -4.893294 12 H s 17 -4.864155 1 N pz
Vector 115 Occ=0.000000D+00 E= 3.335521D-01
MO Center= 2.6D-01, -3.1D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 19.139979 16 N s 43 13.603932 2 N s
159 -12.928448 6 C s 14 -9.814042 1 N s
237 -8.652885 10 N s 160 -7.969106 6 C px
238 -6.990950 10 N px 289 6.045758 13 C pz
393 -5.561932 18 O s 16 5.451536 1 N py
Vector 116 Occ=0.000000D+00 E= 3.396631D-01
MO Center= 5.1D-02, -3.5D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.465839 1 N s 43 -16.207590 2 N s
188 -15.238477 7 N s 422 11.023619 19 O s
335 10.458297 16 N s 130 5.682163 5 C s
191 5.660827 7 N pz 286 -5.547812 13 C s
131 -5.070206 5 C px 45 -4.943990 2 N py
Vector 117 Occ=0.000000D+00 E= 3.419327D-01
MO Center= -2.5D-01, 4.6D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 5.910451 16 N pz 188 5.539981 7 N s
286 -5.483416 13 C s 335 -5.297333 16 N s
132 4.633167 5 C py 130 4.510144 5 C s
155 -4.398016 6 C s 422 4.325469 19 O s
440 -4.339036 20 H s 16 4.290806 1 N py
Vector 118 Occ=0.000000D+00 E= 3.475703D-01
MO Center= 9.6D-02, 3.5D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.869051 6 C s 188 -18.155096 7 N s
43 8.754240 2 N s 14 -7.527335 1 N s
16 7.544822 1 N py 286 7.332708 13 C s
335 7.133843 16 N s 130 -6.173498 5 C s
162 -5.749812 6 C pz 237 -5.761949 10 N s
Vector 119 Occ=0.000000D+00 E= 3.510149D-01
MO Center= -4.7D-01, -9.6D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.056920 2 N s 159 -11.849628 6 C s
16 9.330280 1 N py 101 -7.790762 4 O s
337 6.611265 16 N py 393 -5.208016 18 O s
17 5.029730 1 N pz 162 4.803356 6 C pz
237 -4.292816 10 N s 44 4.199601 2 N px
Vector 120 Occ=0.000000D+00 E= 3.583475D-01
MO Center= -6.7D-01, -4.3D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.232928 5 C s 159 -21.271750 6 C s
188 20.692031 7 N s 43 18.604058 2 N s
237 -12.777404 10 N s 286 -8.786196 13 C s
72 -8.451585 3 O s 126 8.043678 5 C s
289 7.818918 13 C pz 14 -7.408284 1 N s
Vector 121 Occ=0.000000D+00 E= 3.647052D-01
MO Center= 7.1D-01, 1.2D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.598082 5 C s 237 -10.310754 10 N s
43 -8.772752 2 N s 159 -7.578887 6 C s
14 6.501933 1 N s 364 6.050688 17 O s
393 5.521540 18 O s 133 5.300875 5 C pz
155 -5.321201 6 C s 217 5.318789 9 H s
Vector 122 Occ=0.000000D+00 E= 3.725351D-01
MO Center= 6.0D-01, 5.7D-02, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 24.234531 10 N s 335 -20.064579 16 N s
130 15.242822 5 C s 188 -13.543007 7 N s
43 -13.196816 2 N s 338 9.659218 16 N pz
336 7.797590 16 N px 240 6.440252 10 N pz
159 6.095954 6 C s 393 -5.971149 18 O s
Vector 123 Occ=0.000000D+00 E= 3.797681D-01
MO Center= 6.9D-02, 5.6D-01, 1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.153536 7 N s 14 -16.647498 1 N s
237 15.459169 10 N s 335 -14.360190 16 N s
422 -10.867803 19 O s 282 -9.828383 13 C s
43 8.713247 2 N s 191 -7.300728 7 N pz
336 7.121998 16 N px 190 -6.984516 7 N py
Vector 124 Occ=0.000000D+00 E= 3.913709D-01
MO Center= 5.9D-02, -1.0D+00, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.617405 1 N s 43 -27.459793 2 N s
130 -19.492994 5 C s 286 15.065772 13 C s
16 -13.726878 1 N py 335 11.904845 16 N s
364 -11.416081 17 O s 45 -11.250338 2 N py
237 9.032139 10 N s 15 -8.559408 1 N px
Vector 125 Occ=0.000000D+00 E= 4.033929D-01
MO Center= -1.7D-01, -6.6D-01, -9.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.832443 2 N s 101 -13.420497 4 O s
237 13.383261 10 N s 14 -11.340036 1 N s
159 9.122742 6 C s 44 8.299286 2 N px
335 -8.080996 16 N s 46 -7.124310 2 N pz
130 -5.691031 5 C s 188 -5.629126 7 N s
Vector 126 Occ=0.000000D+00 E= 4.083340D-01
MO Center= 2.2D-02, -3.7D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.065402 2 N s 159 -20.192994 6 C s
286 16.686746 13 C s 130 -10.654270 5 C s
188 8.498699 7 N s 155 -7.979904 6 C s
422 -7.104490 19 O s 17 7.002203 1 N pz
72 -6.314854 3 O s 14 -6.081903 1 N s
Vector 127 Occ=0.000000D+00 E= 4.217996D-01
MO Center= 3.6D-01, -3.7D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -27.872923 10 N s 43 26.035312 2 N s
335 23.549181 16 N s 14 -14.337094 1 N s
422 -9.617338 19 O s 15 9.055961 1 N px
45 8.380576 2 N py 336 -8.085197 16 N px
240 -7.457780 10 N pz 16 7.052075 1 N py
Vector 128 Occ=0.000000D+00 E= 4.232409D-01
MO Center= -5.5D-01, 1.1D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.014755 2 N s 14 -29.690459 1 N s
335 -20.958198 16 N s 422 16.578709 19 O s
130 -15.938290 5 C s 188 -15.305262 7 N s
286 14.039388 13 C s 237 13.494698 10 N s
15 13.238365 1 N px 16 10.915544 1 N py
Vector 129 Occ=0.000000D+00 E= 4.362816D-01
MO Center= -1.2D-01, 1.1D-01, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -31.661991 16 N s 188 29.899529 7 N s
422 -22.081777 19 O s 364 12.167443 17 O s
238 10.290295 10 N px 14 9.073813 1 N s
190 -8.257512 7 N py 72 8.019206 3 O s
155 -7.922374 6 C s 338 7.396444 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.539415D-01
MO Center= 2.8D-01, 9.5D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 10.819472 18 O s 422 -10.242319 19 O s
364 -9.072824 17 O s 188 8.894221 7 N s
159 8.586157 6 C s 337 -8.481339 16 N py
282 -7.782194 13 C s 286 -7.404390 13 C s
184 5.376153 7 N s 43 -5.118370 2 N s
Vector 131 Occ=0.000000D+00 E= 4.692848D-01
MO Center= -6.8D-01, -7.9D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.738534 3 O s 101 -16.171954 4 O s
188 -14.184495 7 N s 44 11.355165 2 N px
422 11.397369 19 O s 46 -11.166418 2 N pz
335 9.099261 16 N s 237 -8.407307 10 N s
130 8.183207 5 C s 393 -8.142197 18 O s
Vector 132 Occ=0.000000D+00 E= 4.746830D-01
MO Center= 7.9D-01, -2.4D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 17.071741 17 O s 393 -17.037414 18 O s
337 15.766901 16 N py 101 12.057928 4 O s
72 -10.766064 3 O s 286 -9.860546 13 C s
130 9.086489 5 C s 44 -6.592569 2 N px
46 6.339282 2 N pz 188 -5.227760 7 N s
Vector 133 Occ=0.000000D+00 E= 4.963469D-01
MO Center= -8.9D-02, 5.7D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.979078 16 N s 286 -11.938798 13 C s
422 7.916445 19 O s 43 7.600779 2 N s
237 -7.472255 10 N s 282 -5.629444 13 C s
364 -5.306645 17 O s 240 -5.035397 10 N pz
101 -4.896915 4 O s 16 4.805358 1 N py
Vector 134 Occ=0.000000D+00 E= 5.054521D-01
MO Center= -3.8D-01, 5.2D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.640421 6 C s 155 14.771556 6 C s
188 -9.462146 7 N s 130 -7.112380 5 C s
10 -6.358418 1 N s 286 -6.005092 13 C s
422 5.675884 19 O s 126 5.533397 5 C s
132 -5.240305 5 C py 184 -4.721802 7 N s
center of mass
--------------
x = 0.06100097 y = -0.06792963 z = 0.01023795
moments of inertia (a.u.)
------------------
1923.968068581931 -630.173146664352 -407.851839657920
-630.173146664352 2315.247003657525 -130.624235922769
-407.851839657920 -130.624235922769 3422.073306187842
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.704103 -1.918206 -1.918206 3.132310
1 0 1 0 1.706850 1.492788 1.492788 -1.278726
1 0 0 1 -0.431155 0.084616 0.084616 -0.600387
2 2 0 0 -62.257801 -520.424850 -520.424850 978.591899
2 1 1 0 -7.957768 -157.537102 -157.537102 307.116436
2 1 0 1 -3.750362 -102.547041 -102.547041 201.343719
2 0 2 0 -60.774710 -425.116654 -425.116654 789.458599
2 0 1 1 -3.239440 -33.214478 -33.214478 63.189515
2 0 0 2 -55.638334 -139.856316 -139.856316 224.074299
Line search:
step= 1.00 grad=-2.0D-05 hess= 8.2D-06 energy= -768.367790 mode=downhill
new step= 1.22 predicted energy= -768.367790
--------
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 N 7.0000 -0.50080411 -0.83278084 0.20035664
2 N 7.0000 -1.28862926 -1.90821852 -0.17774838
3 O 8.0000 -2.34886897 -2.07124086 0.41019061
4 O 8.0000 -0.82091976 -2.63723413 -1.04437902
5 C 6.0000 0.59543309 -0.51452450 -0.74128392
6 C 6.0000 -1.17958065 0.32256925 0.81284636
7 N 7.0000 -1.10237781 1.50575902 -0.02689432
8 H 1.0000 -2.21104786 0.04718604 0.99421186
9 H 1.0000 -0.70286016 0.56630315 1.76218016
10 N 7.0000 1.19293681 0.73953714 -0.34141210
11 H 1.0000 1.33642556 -1.30093625 -0.73125633
12 H 1.0000 0.20179697 -0.39087215 -1.74892252
13 C 6.0000 0.28015528 1.90174540 -0.26940470
14 H 1.0000 0.62470195 2.53359154 0.54230599
15 H 1.0000 0.31215467 2.45730954 -1.20152968
16 N 7.0000 2.20690863 0.66916400 0.63530432
17 O 8.0000 2.69521180 -0.42510376 0.85600274
18 O 8.0000 2.55046964 1.72882177 1.13739237
19 O 8.0000 -1.71470952 1.17893742 -1.29381850
20 H 1.0000 -2.50366350 1.73119894 -1.30949178
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 919.6271349003
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.1733398478 -1.3035501915 -0.6221113145
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 29969.8
Time prior to 1st pass: 29969.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3677858842 -1.69D+03 1.99D-05 2.48D-05 30161.7
d= 0,ls=0.0,diis 2 -768.3677902041 -4.32D-06 8.84D-06 1.08D-06 30353.5
d= 0,ls=0.0,diis 3 -768.3677898879 3.16D-07 4.83D-06 4.56D-06 30545.4
Total DFT energy = -768.367789887878
One electron energy = -2875.321902569325
Coulomb energy = 1283.654237069959
Exchange-Corr. energy = -96.327259288788
Nuclear repulsion energy = 919.627134900276
Numeric. integr. density = 100.000061066738
Total iterative time = 575.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028232D+01
MO Center= -1.2D+00, 3.2D-01, 8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452767 6 C s
Vector 14 Occ=2.000000D+00 E=-1.278157D+00
MO Center= 2.3D+00, 6.5D-01, 7.5D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404463 16 N s 356 0.253473 17 O s
385 0.250577 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265980D+00
MO Center= -1.4D+00, -2.0D+00, -2.2D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407317 2 N s 64 0.248659 3 O s
93 0.248622 4 O s
Vector 16 Occ=2.000000D+00 E=-1.122011D+00
MO Center= -1.4D+00, 1.2D+00, -7.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422316 19 O s 180 0.287974 7 N s
418 0.283001 19 O s
Vector 17 Occ=2.000000D+00 E=-1.097680D+00
MO Center= 2.4D+00, 6.7D-01, 8.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353119 18 O s 356 0.348781 17 O s
389 -0.251723 18 O s 360 0.249878 17 O s
329 -0.215274 16 N py 325 -0.152614 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083960D+00
MO Center= -1.5D+00, -2.2D+00, -2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354907 3 O s 93 -0.346076 4 O s
68 0.255721 3 O s 97 -0.250415 4 O s
36 -0.154535 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035586D+00
MO Center= 2.1D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307224 10 N s 6 0.243753 1 N s
414 -0.188574 19 O s 122 0.163092 5 C s
233 0.152927 10 N s
Vector 20 Occ=2.000000D+00 E=-9.815738D-01
MO Center= 6.1D-02, -3.0D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.349125 1 N s 229 -0.293305 10 N s
Vector 21 Occ=2.000000D+00 E=-9.116865D-01
MO Center= -7.9D-01, 1.0D+00, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335854 7 N s 414 -0.258769 19 O s
418 -0.198096 19 O s 151 0.168966 6 C s
278 0.167330 13 C s 184 0.156847 7 N s
Vector 22 Occ=2.000000D+00 E=-7.915385D-01
MO Center= 7.1D-01, -6.7D-02, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.330756 5 C s 327 -0.190329 16 N s
Vector 23 Occ=2.000000D+00 E=-7.866839D-01
MO Center= -3.8D-01, 4.8D-01, 7.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.307504 13 C s 151 -0.278506 6 C s
35 0.153601 2 N s
Vector 24 Occ=2.000000D+00 E=-7.149430D-01
MO Center= -1.7D-01, 5.3D-01, -7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261152 7 N s 151 -0.181425 6 C s
278 -0.177927 13 C s
Vector 25 Occ=2.000000D+00 E=-6.612102D-01
MO Center= 1.7D-02, -6.2D-02, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207093 2 N s 229 0.187518 10 N s
6 -0.181800 1 N s 327 -0.173404 16 N s
64 -0.155413 3 O s
Vector 26 Occ=2.000000D+00 E=-6.172607D-01
MO Center= -3.4D-01, 6.3D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.158601 5 C s
Vector 27 Occ=2.000000D+00 E=-6.034226D-01
MO Center= 8.0D-01, 1.4D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.159630 16 N px
Vector 28 Occ=2.000000D+00 E=-6.007854D-01
MO Center= 9.4D-01, -1.7D-02, 3.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.198272 17 O s 389 0.194561 18 O s
356 0.184982 17 O s 327 -0.174647 16 N s
385 0.172306 18 O s 330 -0.162303 16 N pz
35 -0.154739 2 N s 97 0.155059 4 O s
Vector 29 Occ=2.000000D+00 E=-5.855240D-01
MO Center= -1.3D-01, -1.3D-01, 3.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.139278 1 N pz
Vector 30 Occ=2.000000D+00 E=-5.793659D-01
MO Center= -3.0D-01, -1.1D+00, 3.0D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.166492 4 O s 68 0.165522 3 O s
93 0.157416 4 O s 330 0.157550 16 N pz
36 0.155498 2 N px 38 0.152354 2 N pz
Vector 31 Occ=2.000000D+00 E=-5.689117D-01
MO Center= 5.7D-01, -1.0D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.154877 16 N px
Vector 32 Occ=2.000000D+00 E=-5.573867D-01
MO Center= -1.2D-01, 1.9D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.138398 2 N py 237 0.130879 10 N s
415 -0.128819 19 O px
Vector 33 Occ=2.000000D+00 E=-5.418953D-01
MO Center= 4.7D-01, -4.7D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.183560 17 O s 329 0.175035 16 N py
97 0.168937 4 O s 389 -0.168467 18 O s
Vector 34 Occ=2.000000D+00 E=-5.280035D-01
MO Center= -3.7D-01, -6.0D-01, 9.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.173532 3 O s 38 0.164388 2 N pz
97 0.160017 4 O s 65 0.156256 3 O px
Vector 35 Occ=2.000000D+00 E=-5.114036D-01
MO Center= -8.2D-01, 8.1D-01, -5.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.182262 19 O s 414 0.158319 19 O s
181 0.150872 7 N px
Vector 36 Occ=2.000000D+00 E=-4.874730D-01
MO Center= -5.6D-01, -1.5D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.175747 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.740110D-01
MO Center= -1.6D-02, 6.2D-01, -5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164494 19 O py 123 0.154614 5 C px
Vector 38 Occ=2.000000D+00 E=-4.609678D-01
MO Center= -1.3D-01, 1.2D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.197742 13 C pz 313 -0.172759 15 H s
285 0.151689 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.554206D-01
MO Center= 2.0D-01, 8.8D-02, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.164507 5 C py 254 -0.161303 11 H s
Vector 40 Occ=2.000000D+00 E=-4.450955D-01
MO Center= -7.9D-01, 5.6D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.208998 6 C px 205 -0.182592 8 H s
156 0.163906 6 C px
Vector 41 Occ=2.000000D+00 E=-3.755301D-01
MO Center= 4.9D-01, 9.9D-02, 7.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.167898 10 N s 359 0.167945 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.580710D-01
MO Center= 8.7D-01, -3.6D-01, 3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.221299 10 N s 14 -0.174883 1 N s
386 0.170007 18 O px 357 0.161366 17 O px
390 0.154480 18 O px
Vector 43 Occ=2.000000D+00 E=-3.542581D-01
MO Center= -1.2D+00, 1.1D+00, -8.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.277396 19 O py 420 0.266165 19 O py
415 0.209753 19 O px 419 0.196742 19 O px
412 0.192398 19 O py 417 -0.181132 19 O pz
421 -0.173578 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.467776D-01
MO Center= 2.3D+00, 6.1D-01, 8.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.251177 18 O pz 359 0.232523 17 O pz
392 -0.227293 18 O pz 363 0.209099 17 O pz
43 0.199220 2 N s 357 -0.193873 17 O px
237 -0.187460 10 N s 361 -0.176369 17 O px
384 -0.172732 18 O pz 386 0.166006 18 O px
Vector 45 Occ=2.000000D+00 E=-3.345618D-01
MO Center= -1.2D+00, -1.9D+00, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208505 4 O pz 67 -0.195407 3 O pz
66 0.194295 3 O py 100 0.186864 4 O pz
70 0.176998 3 O py 94 0.175788 4 O px
71 -0.174011 3 O pz 335 0.162691 16 N s
98 0.158914 4 O px 159 0.157304 6 C s
Vector 46 Occ=2.000000D+00 E=-3.322890D-01
MO Center= -1.4D-01, -5.2D-01, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.186656 18 O px 390 -0.179156 18 O px
95 0.172271 4 O py 126 0.152274 5 C s
Vector 47 Occ=2.000000D+00 E=-3.224823D-01
MO Center= 1.4D+00, 2.4D-01, 6.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.179676 17 O px 357 0.177042 17 O px
359 0.174433 17 O pz 387 0.169333 18 O py
363 0.168311 17 O pz 358 0.157686 17 O py
Vector 48 Occ=2.000000D+00 E=-3.178898D-01
MO Center= -6.9D-01, -1.4D+00, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.241907 4 O px 66 -0.218126 3 O py
98 0.217428 4 O px 70 -0.209680 3 O py
237 -0.194859 10 N s 90 0.168898 4 O px
62 -0.150114 3 O py
Vector 49 Occ=2.000000D+00 E=-3.081951D-01
MO Center= -3.9D-01, -7.4D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215714 1 N pz 13 0.180675 1 N pz
67 -0.172056 3 O pz 335 0.163502 16 N s
236 0.159136 10 N pz 71 -0.154728 3 O pz
Vector 50 Occ=2.000000D+00 E=-2.884273D-01
MO Center= -6.6D-01, 6.6D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.243061 7 N py 182 0.235119 7 N py
185 -0.168676 7 N px 178 0.160755 7 N py
Vector 51 Occ=0.000000D+00 E=-8.624035D-02
MO Center= 2.2D+00, 6.5D-01, 6.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.467292 6 C s 334 0.336561 16 N pz
332 -0.290116 16 N px 330 0.286188 16 N pz
328 -0.244099 16 N px 286 -0.222897 13 C s
363 -0.209159 17 O pz 392 -0.199068 18 O pz
326 0.189373 16 N pz 130 -0.187107 5 C s
Vector 52 Occ=0.000000D+00 E=-7.384335D-02
MO Center= -1.3D+00, -1.9D+00, -1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.600747 5 C s 159 -0.526441 6 C s
43 0.422645 2 N s 237 -0.316273 10 N s
42 -0.310792 2 N pz 38 -0.268052 2 N pz
16 0.259592 1 N py 286 0.241472 13 C s
41 0.234347 2 N py 40 -0.219826 2 N px
Vector 53 Occ=0.000000D+00 E=-3.150576D-02
MO Center= -2.0D+00, 1.9D+00, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.876984 13 C s 159 2.400446 6 C s
441 -0.886559 20 H s 43 -0.789338 2 N s
207 -0.705840 8 H s 315 -0.701660 15 H s
335 -0.682630 16 N s 305 -0.542262 14 H s
217 -0.535698 9 H s 155 0.520998 6 C s
Vector 54 Occ=0.000000D+00 E=-4.833592D-03
MO Center= -3.5D-01, 1.5D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.235387 13 C s 217 -2.098667 9 H s
159 1.675332 6 C s 305 -1.442700 14 H s
256 -1.092106 11 H s 441 0.957051 20 H s
237 -0.903237 10 N s 14 -0.870298 1 N s
315 -0.767632 15 H s 132 -0.735727 5 C py
Vector 55 Occ=0.000000D+00 E=-1.083212D-03
MO Center= 1.6D-01, 1.6D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.359932 6 C s 130 -3.753361 5 C s
315 3.334083 15 H s 286 -3.270057 13 C s
266 1.806227 12 H s 289 1.721632 13 C pz
217 -1.527293 9 H s 207 -1.095390 8 H s
305 -0.980007 14 H s 131 0.879103 5 C px
Vector 56 Occ=0.000000D+00 E= 8.280623D-03
MO Center= 2.3D-01, 9.3D-01, -9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.977648 5 C s 286 -6.057304 13 C s
266 -2.471761 12 H s 315 1.816283 15 H s
305 1.626936 14 H s 256 -1.523671 11 H s
14 -1.503417 1 N s 126 1.427588 5 C s
239 1.112924 10 N py 207 -1.009266 8 H s
Vector 57 Occ=0.000000D+00 E= 1.744494D-02
MO Center= -1.8D+00, 7.5D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.912165 8 H s 159 -1.974476 6 C s
160 1.730467 6 C px 188 -1.684259 7 N s
217 -1.613470 9 H s 161 1.480871 6 C py
130 1.172920 5 C s 335 -0.977404 16 N s
422 0.793273 19 O s 256 -0.770250 11 H s
Vector 58 Occ=0.000000D+00 E= 2.720363D-02
MO Center= 4.0D-01, 7.3D-02, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.171549 6 C s 256 3.582910 11 H s
188 -3.187360 7 N s 217 -2.965283 9 H s
130 -2.849450 5 C s 315 -2.332607 15 H s
305 2.236873 14 H s 266 -2.141796 12 H s
286 -2.109418 13 C s 160 1.810814 6 C px
Vector 59 Occ=0.000000D+00 E= 3.182144D-02
MO Center= -4.2D-01, -6.5D-02, 4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.062680 13 C s 256 -3.620848 11 H s
207 -3.574473 8 H s 266 3.077984 12 H s
160 -2.712643 6 C px 130 -2.668061 5 C s
131 2.579483 5 C px 288 -2.323863 13 C py
217 2.114566 9 H s 132 -2.039000 5 C py
Vector 60 Occ=0.000000D+00 E= 3.787368D-02
MO Center= 2.4D-01, 1.1D+00, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.889204 5 C s 305 -5.019937 14 H s
266 -4.943829 12 H s 159 -3.851037 6 C s
315 3.828995 15 H s 289 3.482007 13 C pz
286 3.233289 13 C s 256 3.176867 11 H s
132 2.811826 5 C py 131 -2.493563 5 C px
Vector 61 Occ=0.000000D+00 E= 4.095110D-02
MO Center= 8.5D-01, 1.2D+00, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.301562 6 C s 286 -4.352035 13 C s
305 2.622724 14 H s 160 2.239907 6 C px
217 -2.152632 9 H s 207 2.093978 8 H s
289 -2.048587 13 C pz 287 1.959614 13 C px
43 -1.711857 2 N s 256 -1.372829 11 H s
Vector 62 Occ=0.000000D+00 E= 5.377576D-02
MO Center= -5.3D-01, -1.2D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.775195 6 C s 188 -3.858706 7 N s
286 3.221700 13 C s 162 -2.392535 6 C pz
256 -2.121587 11 H s 43 -2.018237 2 N s
160 1.898154 6 C px 14 -1.800448 1 N s
315 -1.359511 15 H s 45 -1.286813 2 N py
Vector 63 Occ=0.000000D+00 E= 6.931580D-02
MO Center= -4.2D-01, 5.8D-01, -7.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.377139 6 C s 130 4.742034 5 C s
266 -4.229897 12 H s 14 -3.120367 1 N s
188 -3.009684 7 N s 162 -2.620348 6 C pz
133 -2.317310 5 C pz 132 1.902797 5 C py
217 1.464174 9 H s 155 1.412559 6 C s
Vector 64 Occ=0.000000D+00 E= 7.266093D-02
MO Center= -5.3D-01, 1.5D+00, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.020121 10 N s 286 -5.014447 13 C s
217 4.242213 9 H s 130 -3.746618 5 C s
315 -3.712503 15 H s 289 -3.460817 13 C pz
305 3.159561 14 H s 14 3.099713 1 N s
422 2.743429 19 O s 191 2.120205 7 N pz
Vector 65 Occ=0.000000D+00 E= 8.463668D-02
MO Center= -4.7D-01, 3.9D-01, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.709081 5 C s 207 -5.082308 8 H s
160 -4.193765 6 C px 237 -4.097724 10 N s
131 -3.843173 5 C px 159 2.946099 6 C s
188 -2.795948 7 N s 287 2.655826 13 C px
256 2.229696 11 H s 266 -2.190779 12 H s
Vector 66 Occ=0.000000D+00 E= 8.906622D-02
MO Center= -3.9D-01, 3.1D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.842277 5 C s 159 -13.109959 6 C s
160 -5.754452 6 C px 43 4.694858 2 N s
207 -4.262711 8 H s 133 3.664664 5 C pz
217 3.391364 9 H s 132 2.482978 5 C py
287 -2.380112 13 C px 14 -2.257752 1 N s
Vector 67 Occ=0.000000D+00 E= 9.071990D-02
MO Center= 8.4D-02, 9.7D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.509187 13 C s 159 8.526031 6 C s
237 -7.062683 10 N s 188 -6.331768 7 N s
315 -6.261442 15 H s 217 -4.708891 9 H s
14 -4.129129 1 N s 160 3.743780 6 C px
289 -3.559468 13 C pz 305 3.017106 14 H s
Vector 68 Occ=0.000000D+00 E= 9.652676D-02
MO Center= 1.7D-01, -5.6D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.291418 5 C s 159 -8.829024 6 C s
335 -7.422595 16 N s 43 -5.151730 2 N s
131 -4.885953 5 C px 256 4.519038 11 H s
207 4.469648 8 H s 237 3.912397 10 N s
132 3.818183 5 C py 305 3.319216 14 H s
Vector 69 Occ=0.000000D+00 E= 9.841116D-02
MO Center= 3.7D-01, 8.3D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.219437 6 C s 266 6.079284 12 H s
188 -5.878538 7 N s 286 -5.266708 13 C s
305 -4.524503 14 H s 288 4.404633 13 C py
160 3.393475 6 C px 237 3.291736 10 N s
335 3.110316 16 N s 217 -3.001068 9 H s
Vector 70 Occ=0.000000D+00 E= 1.023737D-01
MO Center= -3.2D-01, -7.1D-01, -5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.263426 1 N s 132 4.907053 5 C py
188 -4.775074 7 N s 256 4.302816 11 H s
335 -4.237394 16 N s 159 -4.031542 6 C s
45 -3.518091 2 N py 44 -3.355015 2 N px
72 -3.093903 3 O s 130 2.838196 5 C s
Vector 71 Occ=0.000000D+00 E= 1.053167D-01
MO Center= 4.8D-01, 1.3D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.358489 13 C s 130 -17.600555 5 C s
14 7.268491 1 N s 132 -5.045580 5 C py
315 -4.575007 15 H s 237 4.290701 10 N s
159 -4.229757 6 C s 239 -4.102573 10 N py
288 -4.059932 13 C py 188 -3.667001 7 N s
Vector 72 Occ=0.000000D+00 E= 1.113576D-01
MO Center= -7.8D-01, 1.1D+00, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.452070 6 C s 286 -12.767312 13 C s
237 12.125765 10 N s 130 -11.615051 5 C s
43 -8.389884 2 N s 162 -5.312556 6 C pz
14 5.029646 1 N s 335 -4.817128 16 N s
133 -3.863626 5 C pz 16 -3.815955 1 N py
Vector 73 Occ=0.000000D+00 E= 1.143118D-01
MO Center= -1.4D-01, 7.7D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.864213 6 C s 217 -8.651257 9 H s
14 -6.039089 1 N s 237 5.382196 10 N s
43 5.089281 2 N s 162 4.789482 6 C pz
266 -3.923668 12 H s 131 -3.423630 5 C px
335 -3.101611 16 N s 188 2.947581 7 N s
Vector 74 Occ=0.000000D+00 E= 1.184106D-01
MO Center= 9.4D-01, 2.4D-01, 6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.824079 5 C s 286 -7.791376 13 C s
256 -6.091268 11 H s 159 -3.837261 6 C s
337 3.795403 16 N py 133 3.607764 5 C pz
393 -3.607035 18 O s 43 3.569870 2 N s
305 3.312262 14 H s 14 -2.870796 1 N s
Vector 75 Occ=0.000000D+00 E= 1.209776D-01
MO Center= -9.9D-01, 1.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 6.895170 8 H s 160 6.061740 6 C px
130 -4.716488 5 C s 217 -4.669358 9 H s
188 -4.558727 7 N s 286 -3.522417 13 C s
72 2.484592 3 O s 315 2.215793 15 H s
189 -2.108752 7 N px 133 -2.094848 5 C pz
Vector 76 Occ=0.000000D+00 E= 1.225331D-01
MO Center= -6.4D-02, 2.3D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.889274 5 C s 266 -5.949221 12 H s
43 -5.682739 2 N s 286 -4.487987 13 C s
288 4.453892 13 C py 159 -4.115142 6 C s
207 3.974972 8 H s 315 -3.608001 15 H s
14 3.486257 1 N s 289 -3.479121 13 C pz
Vector 77 Occ=0.000000D+00 E= 1.294738D-01
MO Center= -2.0D-01, 5.2D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.283125 6 C s 130 -12.006906 5 C s
160 8.243481 6 C px 289 -8.237474 13 C pz
237 7.818432 10 N s 315 -7.078783 15 H s
266 6.940726 12 H s 286 -6.558498 13 C s
335 -5.948588 16 N s 305 5.833043 14 H s
Vector 78 Occ=0.000000D+00 E= 1.304613D-01
MO Center= -6.4D-01, -2.6D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.941919 7 N s 266 -4.763690 12 H s
315 4.778942 15 H s 159 -4.421304 6 C s
422 -3.732173 19 O s 130 3.691329 5 C s
133 -3.494966 5 C pz 289 3.300263 13 C pz
305 -3.198949 14 H s 101 2.676551 4 O s
Vector 79 Occ=0.000000D+00 E= 1.371071D-01
MO Center= 2.0D-01, -8.7D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -6.688627 11 H s 159 6.089701 6 C s
305 4.787385 14 H s 131 4.689459 5 C px
188 -4.613833 7 N s 132 -4.451429 5 C py
337 -3.808858 16 N py 126 3.611891 5 C s
364 -3.254360 17 O s 239 3.171748 10 N py
Vector 80 Occ=0.000000D+00 E= 1.421215D-01
MO Center= 4.5D-01, 1.8D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.208412 13 C s 159 -9.285517 6 C s
256 -5.934410 11 H s 132 -4.902954 5 C py
305 -4.500874 14 H s 289 4.410822 13 C pz
72 -4.117470 3 O s 335 -3.825521 16 N s
14 3.768373 1 N s 160 -3.711984 6 C px
Vector 81 Occ=0.000000D+00 E= 1.523150D-01
MO Center= -4.0D-01, 4.4D-01, -6.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.715174 7 N s 159 -9.920750 6 C s
14 9.645676 1 N s 422 -7.673422 19 O s
237 -6.610419 10 N s 335 6.008375 16 N s
266 4.795158 12 H s 337 -4.682617 16 N py
364 -4.292709 17 O s 162 4.245439 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.621298D-01
MO Center= 3.1D-02, 8.6D-03, 4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.415547 2 N s 14 -11.180774 1 N s
159 -9.235441 6 C s 286 7.852511 13 C s
16 6.085785 1 N py 44 5.977056 2 N px
130 -4.929016 5 C s 101 -3.278249 4 O s
45 3.158089 2 N py 72 2.990205 3 O s
Vector 83 Occ=0.000000D+00 E= 1.673035D-01
MO Center= -3.7D-01, -6.1D-01, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.524859 2 N s 14 -8.813362 1 N s
46 7.608144 2 N pz 72 -7.442613 3 O s
101 7.084014 4 O s 45 6.155129 2 N py
132 -5.385635 5 C py 16 4.144179 1 N py
44 -3.543404 2 N px 335 3.497993 16 N s
Vector 84 Occ=0.000000D+00 E= 1.683408D-01
MO Center= 6.1D-01, 1.3D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.159903 5 C s 159 -15.824895 6 C s
237 -11.790989 10 N s 335 10.328708 16 N s
14 8.126795 1 N s 337 7.175963 16 N py
43 -6.990784 2 N s 393 -6.718582 18 O s
364 5.553294 17 O s 160 -5.449200 6 C px
Vector 85 Occ=0.000000D+00 E= 1.770942D-01
MO Center= -8.7D-01, -3.5D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.252587 13 C s 130 -12.002968 5 C s
188 -10.976485 7 N s 422 6.735296 19 O s
288 -5.967501 13 C py 155 5.635224 6 C s
190 4.506269 7 N py 282 3.541737 13 C s
159 -3.334826 6 C s 161 -3.174457 6 C py
Vector 86 Occ=0.000000D+00 E= 1.780698D-01
MO Center= -3.6D-01, 6.1D-01, -5.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.781722 5 C s 335 -5.731673 16 N s
43 5.609986 2 N s 159 -5.279369 6 C s
286 4.343771 13 C s 14 -3.363961 1 N s
288 -2.836522 13 C py 162 2.298863 6 C pz
238 2.164611 10 N px 155 1.981909 6 C s
Vector 87 Occ=0.000000D+00 E= 1.868912D-01
MO Center= 1.9D-01, 3.8D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.762563 10 N s 335 -10.730540 16 N s
188 6.834226 7 N s 286 -5.886851 13 C s
43 5.650278 2 N s 282 -4.769500 13 C s
240 3.394396 10 N pz 161 3.370060 6 C py
14 -3.124806 1 N s 191 -2.980898 7 N pz
Vector 88 Occ=0.000000D+00 E= 1.936710D-01
MO Center= 5.0D-01, 8.7D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.867771 2 N s 14 -9.681601 1 N s
188 8.775182 7 N s 130 7.844862 5 C s
238 5.962098 10 N px 286 -5.503525 13 C s
237 -4.656719 10 N s 126 4.069138 5 C s
217 -3.720790 9 H s 256 3.715128 11 H s
Vector 89 Occ=0.000000D+00 E= 2.043906D-01
MO Center= 1.0D+00, 4.0D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.888658 6 C s 237 -8.649716 10 N s
188 -7.155822 7 N s 335 7.102921 16 N s
43 -5.845994 2 N s 130 5.079673 5 C s
266 -3.921741 12 H s 338 -3.525716 16 N pz
337 -3.235293 16 N py 162 -3.131195 6 C pz
Vector 90 Occ=0.000000D+00 E= 2.067669D-01
MO Center= -1.7D-01, 5.2D-01, -9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.807802 2 N s 286 16.324613 13 C s
130 -13.704153 5 C s 159 -8.993644 6 C s
16 5.235063 1 N py 15 4.986181 1 N px
288 -4.013219 13 C py 160 -3.795608 6 C px
337 -3.714514 16 N py 131 3.539998 5 C px
Vector 91 Occ=0.000000D+00 E= 2.091488D-01
MO Center= 6.8D-02, -6.2D-02, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.804448 2 N s 131 4.745836 5 C px
188 4.397790 7 N s 337 4.149320 16 N py
289 -3.322874 13 C pz 393 -3.305274 18 O s
256 -3.037072 11 H s 364 3.050611 17 O s
286 -2.989174 13 C s 315 -2.885049 15 H s
Vector 92 Occ=0.000000D+00 E= 2.211569D-01
MO Center= -2.6D-01, 1.1D+00, -7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.877057 16 N s 159 -9.428744 6 C s
286 -8.532563 13 C s 160 -6.646089 6 C px
130 5.021120 5 C s 207 -4.928358 8 H s
188 4.859660 7 N s 43 4.497036 2 N s
337 4.051630 16 N py 14 -3.919228 1 N s
Vector 93 Occ=0.000000D+00 E= 2.226709D-01
MO Center= -2.7D-01, -5.0D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.563218 5 C s 159 7.535506 6 C s
14 -4.815140 1 N s 133 4.432538 5 C pz
188 -4.339959 7 N s 15 -4.279636 1 N px
44 4.291087 2 N px 335 -4.143930 16 N s
162 -3.856587 6 C pz 72 3.622754 3 O s
Vector 94 Occ=0.000000D+00 E= 2.312111D-01
MO Center= -4.4D-01, 2.4D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.220635 2 N s 335 6.191109 16 N s
237 -5.173694 10 N s 161 4.936606 6 C py
191 -4.382431 7 N pz 130 -3.902729 5 C s
17 3.698557 1 N pz 131 -3.407022 5 C px
188 3.370864 7 N s 287 3.327819 13 C px
Vector 95 Occ=0.000000D+00 E= 2.379170D-01
MO Center= -1.4D-01, 3.5D-01, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.581916 6 C s 286 -17.601200 13 C s
160 9.715087 6 C px 43 -7.640132 2 N s
130 -7.306757 5 C s 16 -5.542545 1 N py
289 -4.641471 13 C pz 162 -4.602761 6 C pz
131 4.429615 5 C px 188 -4.416745 7 N s
Vector 96 Occ=0.000000D+00 E= 2.399670D-01
MO Center= -4.2D-02, 1.3D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.701883 6 C s 130 -7.594786 5 C s
335 -6.496557 16 N s 132 -6.384385 5 C py
239 -4.251007 10 N py 237 3.706014 10 N s
288 -3.319123 13 C py 238 3.245417 10 N px
191 -3.176665 7 N pz 189 3.029824 7 N px
Vector 97 Occ=0.000000D+00 E= 2.439856D-01
MO Center= -2.3D-01, -1.0D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.599352 5 C s 159 -12.458962 6 C s
335 -11.497074 16 N s 14 -8.749272 1 N s
132 5.787645 5 C py 131 -5.279688 5 C px
207 4.452734 8 H s 162 4.104041 6 C pz
133 4.011524 5 C pz 217 -3.762732 9 H s
Vector 98 Occ=0.000000D+00 E= 2.523508D-01
MO Center= -1.3D-01, 2.3D-01, 6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.958977 6 C s 130 -28.176513 5 C s
160 8.432806 6 C px 217 -6.947421 9 H s
14 -6.849019 1 N s 188 -6.132089 7 N s
15 6.078639 1 N px 132 -5.825324 5 C py
155 4.918110 6 C s 17 -4.228381 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.588091D-01
MO Center= -2.5D-01, -3.1D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.581256 16 N s 188 -8.728246 7 N s
190 6.528863 7 N py 43 6.449332 2 N s
159 -5.935594 6 C s 422 5.917565 19 O s
16 5.669478 1 N py 238 -5.630112 10 N px
160 -3.773290 6 C px 286 -3.609997 13 C s
Vector 100 Occ=0.000000D+00 E= 2.623481D-01
MO Center= 1.4D-01, 6.4D-01, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 28.525532 13 C s 130 -20.477563 5 C s
159 -13.221891 6 C s 14 11.607846 1 N s
335 -11.437943 16 N s 188 -7.654227 7 N s
288 -6.580049 13 C py 238 5.802394 10 N px
132 -5.102426 5 C py 16 4.785130 1 N py
Vector 101 Occ=0.000000D+00 E= 2.646906D-01
MO Center= 3.5D-01, 9.6D-03, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.084925 13 C s 159 -14.558068 6 C s
160 -7.078537 6 C px 288 -6.931342 13 C py
130 6.104282 5 C s 335 -6.075796 16 N s
337 -5.558047 16 N py 289 5.477525 13 C pz
161 -4.623623 6 C py 207 -4.463821 8 H s
Vector 102 Occ=0.000000D+00 E= 2.685997D-01
MO Center= 6.2D-01, 7.0D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.118557 13 C s 237 -14.885757 10 N s
159 -8.748368 6 C s 14 8.600528 1 N s
335 8.341921 16 N s 43 -6.674543 2 N s
289 5.409274 13 C pz 160 -4.955570 6 C px
16 -4.369367 1 N py 288 -4.189813 13 C py
Vector 103 Occ=0.000000D+00 E= 2.802168D-01
MO Center= 3.7D-01, 7.6D-02, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.965968 10 N s 43 4.561616 2 N s
335 4.549827 16 N s 130 -3.908302 5 C s
159 -3.704918 6 C s 238 -3.425411 10 N px
14 -2.973260 1 N s 315 -2.872700 15 H s
160 2.840058 6 C px 289 -2.758171 13 C pz
Vector 104 Occ=0.000000D+00 E= 2.821349D-01
MO Center= 6.8D-01, 1.9D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -20.986496 10 N s 130 19.098712 5 C s
335 16.816704 16 N s 133 7.455396 5 C pz
289 -7.341022 13 C pz 160 -6.793976 6 C px
336 -5.257580 16 N px 315 -5.231181 15 H s
337 4.868100 16 N py 393 -4.835245 18 O s
Vector 105 Occ=0.000000D+00 E= 2.835485D-01
MO Center= -2.5D-01, 5.4D-01, 3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.135788 13 C s 335 9.764984 16 N s
191 8.174000 7 N pz 14 -7.282706 1 N s
130 -7.195216 5 C s 289 -6.140661 13 C pz
159 -6.108683 6 C s 422 6.091238 19 O s
315 -5.504130 15 H s 239 -4.995359 10 N py
Vector 106 Occ=0.000000D+00 E= 2.943371D-01
MO Center= -2.0D-01, 3.2D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.967489 2 N s 335 17.881878 16 N s
286 -16.517049 13 C s 130 -13.626229 5 C s
16 8.726815 1 N py 188 7.410070 7 N s
240 -7.209154 10 N pz 131 7.095640 5 C px
15 6.523464 1 N px 238 -5.477310 10 N px
Vector 107 Occ=0.000000D+00 E= 2.956579D-01
MO Center= -5.0D-01, -6.8D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.519383 2 N s 14 -22.408020 1 N s
130 -17.849271 5 C s 286 14.819014 13 C s
237 12.591908 10 N s 335 -11.098449 16 N s
132 -7.279749 5 C py 101 -6.896157 4 O s
239 -6.911795 10 N py 44 6.248515 2 N px
Vector 108 Occ=0.000000D+00 E= 3.010601D-01
MO Center= -1.5D-01, 1.2D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 31.599825 16 N s 237 -28.709908 10 N s
159 -16.184801 6 C s 43 15.004760 2 N s
286 11.365184 13 C s 188 11.249061 7 N s
240 -9.011780 10 N pz 162 6.497031 6 C pz
207 6.246147 8 H s 338 -6.200059 16 N pz
Vector 109 Occ=0.000000D+00 E= 3.087500D-01
MO Center= 4.7D-01, 6.7D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.052881 7 N s 159 -15.383278 6 C s
43 -14.063545 2 N s 14 12.704422 1 N s
237 11.999870 10 N s 239 -8.828842 10 N py
337 8.127090 16 N py 130 -7.068905 5 C s
16 -5.924822 1 N py 335 -5.048453 16 N s
Vector 110 Occ=0.000000D+00 E= 3.130927D-01
MO Center= -3.1D-02, -3.0D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.399295 2 N s 335 -25.792997 16 N s
14 -21.860967 1 N s 130 20.421528 5 C s
16 9.432978 1 N py 237 7.138579 10 N s
45 7.059656 2 N py 46 6.942576 2 N pz
286 -6.946659 13 C s 72 -6.426952 3 O s
Vector 111 Occ=0.000000D+00 E= 3.164347D-01
MO Center= -3.6D-02, -8.0D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.728428 2 N s 14 -10.614999 1 N s
15 10.366878 1 N px 256 9.741888 11 H s
132 9.396738 5 C py 131 -9.092602 5 C px
160 -8.170699 6 C px 266 -8.095418 12 H s
188 7.382559 7 N s 130 6.543781 5 C s
Vector 112 Occ=0.000000D+00 E= 3.180483D-01
MO Center= 4.9D-01, 2.8D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.197839 2 N s 266 7.076159 12 H s
289 6.627048 13 C pz 133 6.582942 5 C pz
14 -6.395681 1 N s 16 5.274595 1 N py
72 -4.596266 3 O s 126 -4.435199 5 C s
315 4.292854 15 H s 305 -3.933109 14 H s
Vector 113 Occ=0.000000D+00 E= 3.231442D-01
MO Center= 3.6D-01, -8.5D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 23.362339 16 N s 43 17.581390 2 N s
237 -17.109049 10 N s 14 -10.372984 1 N s
286 -7.258373 13 C s 336 -6.595283 16 N px
45 6.428758 2 N py 188 6.204390 7 N s
44 6.024422 2 N px 15 5.621727 1 N px
Vector 114 Occ=0.000000D+00 E= 3.303387D-01
MO Center= 4.0D-01, -8.4D-02, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 11.816805 16 N s 43 -10.362371 2 N s
237 -10.217045 10 N s 289 8.168789 13 C pz
14 7.782729 1 N s 240 -7.329138 10 N pz
131 -6.175759 5 C px 315 5.926057 15 H s
17 -4.883300 1 N pz 266 -4.870374 12 H s
Vector 115 Occ=0.000000D+00 E= 3.335414D-01
MO Center= 2.6D-01, -3.1D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 19.182919 16 N s 43 13.511403 2 N s
159 -13.040075 6 C s 14 -9.717112 1 N s
237 -8.667633 10 N s 160 -7.976242 6 C px
238 -6.988989 10 N px 289 6.072939 13 C pz
393 -5.576427 18 O s 16 5.422178 1 N py
Vector 116 Occ=0.000000D+00 E= 3.396682D-01
MO Center= 5.0D-02, -3.5D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.503036 1 N s 43 -16.279344 2 N s
188 -15.298168 7 N s 422 11.009646 19 O s
335 10.473817 16 N s 130 5.640550 5 C s
191 5.651288 7 N pz 286 -5.463829 13 C s
131 -5.047820 5 C px 45 -4.962749 2 N py
Vector 117 Occ=0.000000D+00 E= 3.419056D-01
MO Center= -2.5D-01, 5.1D-02, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 5.874364 16 N pz 286 -5.482776 13 C s
188 5.353742 7 N s 335 -5.215776 16 N s
132 4.640388 5 C py 130 4.524603 5 C s
422 4.420486 19 O s 155 -4.393199 6 C s
16 4.354470 1 N py 440 -4.362829 20 H s
Vector 118 Occ=0.000000D+00 E= 3.475650D-01
MO Center= 1.0D-01, 3.6D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.966263 6 C s 188 -18.284598 7 N s
43 8.528738 2 N s 16 7.466941 1 N py
14 -7.416495 1 N s 286 7.406231 13 C s
335 7.269876 16 N s 130 -6.364072 5 C s
162 -5.781351 6 C pz 237 -5.723095 10 N s
Vector 119 Occ=0.000000D+00 E= 3.510089D-01
MO Center= -4.7D-01, -9.7D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.073675 2 N s 159 -11.659573 6 C s
16 9.348070 1 N py 101 -7.806115 4 O s
337 6.627677 16 N py 393 -5.205649 18 O s
17 4.987550 1 N pz 162 4.772593 6 C pz
237 -4.270067 10 N s 44 4.232299 2 N px
Vector 120 Occ=0.000000D+00 E= 3.582948D-01
MO Center= -6.7D-01, -4.4D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.197861 5 C s 159 -21.166700 6 C s
188 20.571333 7 N s 43 18.700911 2 N s
237 -12.695872 10 N s 286 -8.721988 13 C s
72 -8.464802 3 O s 126 8.043541 5 C s
289 7.780380 13 C pz 14 -7.448128 1 N s
Vector 121 Occ=0.000000D+00 E= 3.647057D-01
MO Center= 7.2D-01, 1.2D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.496329 5 C s 237 -10.454328 10 N s
43 -8.713992 2 N s 159 -7.598149 6 C s
14 6.539414 1 N s 364 6.061497 17 O s
393 5.542364 18 O s 217 5.327693 9 H s
133 5.274396 5 C pz 155 -5.291687 6 C s
Vector 122 Occ=0.000000D+00 E= 3.725396D-01
MO Center= 6.0D-01, 5.6D-02, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 24.255590 10 N s 335 -20.095700 16 N s
130 15.210009 5 C s 188 -13.629853 7 N s
43 -13.395229 2 N s 338 9.617914 16 N pz
336 7.796161 16 N px 240 6.438802 10 N pz
159 6.196806 6 C s 393 -5.945423 18 O s
Vector 123 Occ=0.000000D+00 E= 3.797819D-01
MO Center= 6.5D-02, 5.7D-01, 1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.115753 7 N s 14 -16.489721 1 N s
237 15.413599 10 N s 335 -14.328627 16 N s
422 -10.814697 19 O s 282 -9.818644 13 C s
43 8.580211 2 N s 191 -7.283020 7 N pz
336 7.100869 16 N px 190 -6.978376 7 N py
Vector 124 Occ=0.000000D+00 E= 3.914036D-01
MO Center= 5.8D-02, -1.0D+00, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.705834 1 N s 43 -27.514387 2 N s
130 -19.513684 5 C s 286 15.000068 13 C s
16 -13.788068 1 N py 335 11.934960 16 N s
364 -11.416645 17 O s 45 -11.281562 2 N py
237 9.069959 10 N s 15 -8.610928 1 N px
Vector 125 Occ=0.000000D+00 E= 4.034502D-01
MO Center= -1.7D-01, -6.6D-01, -9.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.800266 2 N s 101 -13.383466 4 O s
237 13.303382 10 N s 14 -11.453659 1 N s
159 9.301121 6 C s 44 8.303379 2 N px
335 -8.069267 16 N s 46 -7.097672 2 N pz
188 -5.687969 7 N s 130 -5.601740 5 C s
Vector 126 Occ=0.000000D+00 E= 4.083772D-01
MO Center= 2.1D-02, -3.8D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.990892 2 N s 159 -20.134427 6 C s
286 16.652229 13 C s 130 -10.636201 5 C s
188 8.372865 7 N s 155 -7.963117 6 C s
17 7.015208 1 N pz 422 -7.015386 19 O s
72 -6.265136 3 O s 14 -6.089086 1 N s
Vector 127 Occ=0.000000D+00 E= 4.217963D-01
MO Center= 3.5D-01, -3.5D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 28.172544 10 N s 43 -25.241291 2 N s
335 -24.143326 16 N s 14 13.543610 1 N s
422 10.047007 19 O s 15 -8.684402 1 N px
336 8.213438 16 N px 45 -8.142112 2 N py
240 7.529541 10 N pz 188 -7.426317 7 N s
Vector 128 Occ=0.000000D+00 E= 4.232749D-01
MO Center= -5.5D-01, 9.4D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.589780 2 N s 14 -30.000131 1 N s
335 -20.155014 16 N s 422 16.496144 19 O s
130 -16.070697 5 C s 188 -15.361024 7 N s
286 14.065329 13 C s 15 13.404764 1 N px
237 12.771368 10 N s 16 11.033578 1 N py
Vector 129 Occ=0.000000D+00 E= 4.363808D-01
MO Center= -1.1D-01, 1.1D-01, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -31.827541 16 N s 188 29.845049 7 N s
422 -22.026541 19 O s 364 12.130017 17 O s
238 10.331566 10 N px 14 8.849514 1 N s
190 -8.233949 7 N py 72 8.027375 3 O s
155 -7.912150 6 C s 338 7.413015 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.539593D-01
MO Center= 2.9D-01, 9.6D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 10.852455 18 O s 422 -10.232570 19 O s
364 -9.174205 17 O s 188 8.861557 7 N s
159 8.611077 6 C s 337 -8.555111 16 N py
282 -7.777965 13 C s 286 -7.415154 13 C s
184 5.365569 7 N s 43 -5.058465 2 N s
Vector 131 Occ=0.000000D+00 E= 4.692811D-01
MO Center= -6.8D-01, -7.8D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.678685 3 O s 101 -16.112991 4 O s
188 -14.175528 7 N s 422 11.397200 19 O s
44 11.314113 2 N px 46 -11.118263 2 N pz
335 9.174516 16 N s 237 -8.439726 10 N s
130 8.212678 5 C s 393 -8.202998 18 O s
Vector 132 Occ=0.000000D+00 E= 4.747173D-01
MO Center= 7.8D-01, -2.5D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 17.020093 17 O s 393 -16.968330 18 O s
337 15.718627 16 N py 101 12.138332 4 O s
72 -10.850531 3 O s 286 -9.866001 13 C s
130 9.045035 5 C s 44 -6.655663 2 N px
46 6.393308 2 N pz 188 -5.117046 7 N s
Vector 133 Occ=0.000000D+00 E= 4.964102D-01
MO Center= -8.6D-02, 5.7D-01, -6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 19.001221 16 N s 286 -11.983226 13 C s
422 7.927743 19 O s 43 7.605290 2 N s
237 -7.464604 10 N s 282 -5.639904 13 C s
364 -5.319376 17 O s 240 -5.040794 10 N pz
101 -4.903932 4 O s 16 4.806304 1 N py
Vector 134 Occ=0.000000D+00 E= 5.053808D-01
MO Center= -3.9D-01, 5.1D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.599881 6 C s 155 14.767042 6 C s
188 -9.498035 7 N s 130 -7.214721 5 C s
10 -6.344526 1 N s 286 -5.721598 13 C s
422 5.658981 19 O s 126 5.518752 5 C s
132 -5.305151 5 C py 184 -4.732465 7 N s
center of mass
--------------
x = 0.06145285 y = -0.06820405 z = 0.00999855
moments of inertia (a.u.)
------------------
1923.883714385934 -629.983210709630 -406.952287892613
-629.983210709630 2314.773700844674 -129.984401882943
-406.952287892613 -129.984401882943 3422.753514852379
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.705451 -1.939395 -1.939395 3.173340
1 0 1 0 1.707627 1.505589 1.505589 -1.303550
1 0 0 1 -0.430630 0.095741 0.095741 -0.622111
2 2 0 0 -62.262476 -520.467561 -520.467561 978.672646
2 1 1 0 -7.958090 -157.487623 -157.487623 307.017155
2 1 0 1 -3.741018 -102.317728 -102.317728 200.894439
2 0 2 0 -60.780735 -425.258599 -425.258599 789.736463
2 0 1 1 -3.233853 -33.055666 -33.055666 62.877480
2 0 0 2 -55.630586 -139.696378 -139.696378 223.762170
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.946383 -1.573728 0.378619 -0.000011 -0.000113 0.000104
2 N -2.435156 -3.606010 -0.335896 -0.000083 0.000030 0.000016
3 O -4.438719 -3.914078 0.775148 0.000011 0.000093 -0.000145
4 O -1.551313 -4.983650 -1.973590 0.000046 -0.000054 0.000094
5 C 1.125205 -0.972310 -1.400823 0.000021 0.000150 0.000210
6 C -2.229084 0.609567 1.536057 0.000061 -0.000352 -0.000037
7 N -2.083192 2.845472 -0.050823 0.000223 0.000356 0.000067
8 H -4.178275 0.089169 1.878788 -0.000024 0.000082 0.000024
9 H -1.328213 1.070158 3.330038 0.000025 0.000045 0.000014
10 N 2.254324 1.397523 -0.645175 0.000703 0.000226 -0.000048
11 H 2.525478 -2.458413 -1.381874 0.000007 -0.000016 -0.000186
12 H 0.381341 -0.738641 -3.304984 -0.000046 -0.000075 0.000023
13 C 0.529417 3.593778 -0.509101 -0.000551 -0.000053 -0.000044
14 H 1.180516 4.787794 1.024810 0.000119 -0.000025 0.000018
15 H 0.589887 4.643642 -2.270562 -0.000005 -0.000005 0.000041
16 N 4.170453 1.264537 1.200551 -0.000006 -0.000197 0.000415
17 O 5.093212 -0.803330 1.617611 -0.000353 0.000197 -0.000140
18 O 4.819689 3.266999 2.149360 -0.000193 -0.000155 -0.000362
19 O -3.240331 2.227869 -2.444962 0.000198 0.000107 -0.000245
20 H -4.731238 3.271492 -2.474581 -0.000141 -0.000241 0.000181
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.48 | 508.60 |
----------------------------------------
| WALL | 0.47 | 509.10 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -768.36778989 -1.2D-05 0.00045 0.00009 0.00897 0.02358 31126.7
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 1.38571 -0.00003
2 Stretch 1 5 1.47977 0.00000
3 Stretch 1 6 1.47333 -0.00012
4 Stretch 2 3 1.22326 -0.00009
5 Stretch 2 4 1.22526 -0.00002
6 Stretch 5 10 1.44554 -0.00002
7 Stretch 5 11 1.08056 0.00001
8 Stretch 5 12 1.08884 -0.00001
9 Stretch 6 7 1.45295 0.00012
10 Stretch 6 8 1.08289 0.00001
11 Stretch 6 9 1.08991 0.00003
12 Stretch 7 13 1.45843 -0.00021
13 Stretch 7 19 1.44460 0.00006
14 Stretch 10 13 1.47956 0.00014
15 Stretch 10 16 1.40963 -0.00045
16 Stretch 13 14 1.08481 0.00004
17 Stretch 13 15 1.08560 -0.00004
18 Stretch 16 17 1.21843 -0.00034
19 Stretch 16 18 1.22188 -0.00034
20 Stretch 19 20 0.96317 -0.00002
21 Bend 1 2 3 117.71359 0.00000
22 Bend 1 2 4 115.95955 -0.00000
23 Bend 1 5 10 108.46752 -0.00001
24 Bend 1 5 11 110.21741 0.00002
25 Bend 1 5 12 110.21185 -0.00002
26 Bend 1 6 7 111.95235 0.00007
27 Bend 1 6 8 108.00119 -0.00000
28 Bend 1 6 9 109.63029 0.00001
29 Bend 2 1 5 114.48550 -0.00001
30 Bend 2 1 6 117.39315 0.00002
31 Bend 3 2 4 126.26442 -0.00000
32 Bend 5 1 6 115.92443 -0.00002
33 Bend 5 10 13 116.09890 -0.00000
34 Bend 5 10 16 116.46713 -0.00007
35 Bend 6 7 13 111.56638 0.00004
36 Bend 6 7 19 107.46459 -0.00006
37 Bend 7 6 8 110.76269 -0.00004
38 Bend 7 6 9 107.34125 -0.00004
39 Bend 7 13 10 112.31132 -0.00003
40 Bend 7 13 14 109.56066 0.00004
41 Bend 7 13 15 108.03910 0.00003
42 Bend 7 19 20 103.40071 -0.00004
43 Bend 8 6 9 109.12390 0.00001
44 Bend 10 5 11 110.20391 0.00004
45 Bend 10 5 12 107.87286 0.00001
46 Bend 10 13 14 107.33709 -0.00005
47 Bend 10 13 15 109.99989 0.00003
48 Bend 10 16 17 117.29791 -0.00008
49 Bend 10 16 18 116.33851 -0.00012
50 Bend 11 5 12 109.82494 -0.00004
51 Bend 13 7 19 108.50668 0.00001
52 Bend 13 10 16 116.69628 0.00003
53 Bend 14 13 15 109.57453 -0.00000
54 Bend 17 16 18 126.28092 0.00020
55 Torsion 1 5 10 13 -57.44042 0.00001
56 Torsion 1 5 10 16 85.95143 -0.00004
57 Torsion 1 6 7 13 -60.07086 -0.00003
58 Torsion 1 6 7 19 58.75548 -0.00003
59 Torsion 2 1 5 10 170.96090 -0.00005
60 Torsion 2 1 5 11 -68.30797 0.00001
61 Torsion 2 1 5 12 53.07227 -0.00004
62 Torsion 2 1 6 7 -113.81444 0.00001
63 Torsion 2 1 6 8 8.38402 0.00000
64 Torsion 2 1 6 9 127.17598 0.00001
65 Torsion 3 2 1 5 -166.63812 0.00010
66 Torsion 3 2 1 6 -25.64636 0.00006
67 Torsion 4 2 1 5 16.05361 0.00008
68 Torsion 4 2 1 6 157.04537 0.00005
69 Torsion 5 1 6 7 26.62325 -0.00001
70 Torsion 5 1 6 8 148.82171 -0.00002
71 Torsion 5 1 6 9 -92.38632 -0.00001
72 Torsion 5 10 13 7 25.73506 -0.00001
73 Torsion 5 10 13 14 146.21437 -0.00002
74 Torsion 5 10 13 15 -94.63382 -0.00004
75 Torsion 5 10 16 17 15.17060 -0.00002
76 Torsion 5 10 16 18 -167.92555 -0.00003
77 Torsion 6 1 5 10 29.37811 -0.00003
78 Torsion 6 1 5 11 150.10923 0.00002
79 Torsion 6 1 5 12 -88.51053 -0.00002
80 Torsion 6 7 13 10 33.39602 -0.00005
81 Torsion 6 7 13 14 -85.78964 0.00001
82 Torsion 6 7 13 15 154.89286 -0.00002
83 Torsion 6 7 19 20 113.04561 -0.00016
84 Torsion 7 13 10 16 -117.57148 0.00008
85 Torsion 8 6 7 13 179.32229 -0.00004
86 Torsion 8 6 7 19 -61.85137 -0.00005
87 Torsion 9 6 7 13 60.28153 -0.00000
88 Torsion 9 6 7 19 179.10787 -0.00001
89 Torsion 10 13 7 19 -84.80761 -0.00000
90 Torsion 11 5 10 13 -178.17990 -0.00003
91 Torsion 11 5 10 16 -34.78805 -0.00008
92 Torsion 12 5 10 13 61.92733 -0.00001
93 Torsion 12 5 10 16 -154.68082 -0.00006
94 Torsion 13 7 19 20 -126.17944 -0.00015
95 Torsion 13 10 16 17 158.34129 -0.00009
96 Torsion 13 10 16 18 -24.75487 -0.00010
97 Torsion 14 13 7 19 156.00672 0.00005
98 Torsion 14 13 10 16 2.90783 0.00007
99 Torsion 15 13 7 19 36.68922 0.00002
100 Torsion 15 13 10 16 122.05964 0.00005
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 31125.9
Time prior to 1st pass: 31125.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3677810025 -1.69D+03 3.99D-05 9.14D-05 31317.8
d= 0,ls=0.0,diis 2 -768.3677962409 -1.52D-05 8.23D-06 2.09D-06 31509.7
d= 0,ls=0.0,diis 3 -768.3677961232 1.18D-07 4.51D-06 4.66D-06 31701.6
Total DFT energy = -768.367796123241
One electron energy = -2875.038012454928
Coulomb energy = 1283.511129670897
Exchange-Corr. energy = -96.326974658538
Nuclear repulsion energy = 919.486061319328
Numeric. integr. density = 100.000060597916
Total iterative time = 575.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028235D+01
MO Center= -1.2D+00, 3.2D-01, 8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452768 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277943D+00
MO Center= 2.3D+00, 6.5D-01, 7.5D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404476 16 N s 356 0.253391 17 O s
385 0.250687 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265926D+00
MO Center= -1.4D+00, -2.0D+00, -2.2D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407307 2 N s 64 0.248409 3 O s
93 0.248865 4 O s
Vector 16 Occ=2.000000D+00 E=-1.122129D+00
MO Center= -1.4D+00, 1.2D+00, -7.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422442 19 O s 180 0.287972 7 N s
418 0.283008 19 O s
Vector 17 Occ=2.000000D+00 E=-1.097460D+00
MO Center= 2.4D+00, 6.7D-01, 8.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353084 18 O s 356 0.348936 17 O s
389 -0.251703 18 O s 360 0.249946 17 O s
329 -0.215159 16 N py 325 -0.152516 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083944D+00
MO Center= -1.5D+00, -2.2D+00, -2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.355006 3 O s 93 -0.346015 4 O s
68 0.255738 3 O s 97 -0.250377 4 O s
36 -0.154449 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035618D+00
MO Center= 2.2D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307509 10 N s 6 0.243600 1 N s
414 -0.188331 19 O s 122 0.163197 5 C s
233 0.152924 10 N s
Vector 20 Occ=2.000000D+00 E=-9.815483D-01
MO Center= 6.0D-02, -3.0D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.349228 1 N s 229 -0.293196 10 N s
Vector 21 Occ=2.000000D+00 E=-9.116767D-01
MO Center= -8.0D-01, 1.0D+00, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335852 7 N s 414 -0.258685 19 O s
418 -0.198051 19 O s 151 0.169038 6 C s
278 0.167268 13 C s 184 0.156797 7 N s
Vector 22 Occ=2.000000D+00 E=-7.915638D-01
MO Center= 7.2D-01, -6.5D-02, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.330520 5 C s 327 -0.190545 16 N s
Vector 23 Occ=2.000000D+00 E=-7.866613D-01
MO Center= -3.8D-01, 4.8D-01, 7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.307734 13 C s 151 -0.278162 6 C s
35 0.153597 2 N s
Vector 24 Occ=2.000000D+00 E=-7.149620D-01
MO Center= -1.7D-01, 5.3D-01, -7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261149 7 N s 151 -0.181720 6 C s
278 -0.177550 13 C s
Vector 25 Occ=2.000000D+00 E=-6.612302D-01
MO Center= 1.7D-02, -6.3D-02, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207277 2 N s 229 0.187422 10 N s
6 -0.181799 1 N s 327 -0.173427 16 N s
64 -0.155508 3 O s
Vector 26 Occ=2.000000D+00 E=-6.173176D-01
MO Center= -3.4D-01, 6.3D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.157719 5 C s
Vector 27 Occ=2.000000D+00 E=-6.033875D-01
MO Center= 8.0D-01, 1.4D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.159305 16 N px
Vector 28 Occ=2.000000D+00 E=-6.007629D-01
MO Center= 9.4D-01, -2.1D-02, 3.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.198409 17 O s 389 0.194438 18 O s
356 0.185125 17 O s 327 -0.174760 16 N s
385 0.172270 18 O s 330 -0.161702 16 N pz
35 -0.154928 2 N s 97 0.155325 4 O s
Vector 29 Occ=2.000000D+00 E=-5.854701D-01
MO Center= -1.3D-01, -1.3D-01, 3.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.139543 1 N pz
Vector 30 Occ=2.000000D+00 E=-5.793339D-01
MO Center= -2.9D-01, -1.1D+00, 5.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.165729 3 O s 97 0.166223 4 O s
330 0.158175 16 N pz 93 0.157076 4 O s
36 0.155470 2 N px 38 0.151641 2 N pz
Vector 31 Occ=2.000000D+00 E=-5.689094D-01
MO Center= 5.8D-01, -1.0D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.154830 16 N px
Vector 32 Occ=2.000000D+00 E=-5.573727D-01
MO Center= -1.2D-01, 1.9D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.138564 2 N py 237 0.130565 10 N s
415 -0.128573 19 O px
Vector 33 Occ=2.000000D+00 E=-5.418721D-01
MO Center= 4.7D-01, -4.8D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.183703 17 O s 329 0.175275 16 N py
97 0.168656 4 O s 389 -0.168693 18 O s
Vector 34 Occ=2.000000D+00 E=-5.280071D-01
MO Center= -3.7D-01, -6.0D-01, 9.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.173620 3 O s 38 0.164291 2 N pz
97 0.159798 4 O s 65 0.156090 3 O px
Vector 35 Occ=2.000000D+00 E=-5.114147D-01
MO Center= -8.2D-01, 8.1D-01, -5.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.182254 19 O s 414 0.158325 19 O s
181 0.151141 7 N px
Vector 36 Occ=2.000000D+00 E=-4.875189D-01
MO Center= -5.7D-01, -1.5D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.176046 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.741200D-01
MO Center= -1.4D-02, 6.3D-01, -5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164533 19 O py 123 0.154361 5 C px
Vector 38 Occ=2.000000D+00 E=-4.610121D-01
MO Center= -1.4D-01, 1.3D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.198106 13 C pz 313 -0.172846 15 H s
285 0.151910 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.554788D-01
MO Center= 2.0D-01, 7.9D-02, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.164749 5 C py 254 -0.161801 11 H s
Vector 40 Occ=2.000000D+00 E=-4.451238D-01
MO Center= -7.9D-01, 5.6D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.208880 6 C px 205 -0.182548 8 H s
156 0.163763 6 C px
Vector 41 Occ=2.000000D+00 E=-3.754623D-01
MO Center= 5.0D-01, 9.8D-02, 7.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.167700 10 N s 359 0.167939 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.580638D-01
MO Center= 8.7D-01, -3.7D-01, 3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.220806 10 N s 14 -0.174925 1 N s
386 0.169704 18 O px 357 0.161473 17 O px
390 0.154191 18 O px
Vector 43 Occ=2.000000D+00 E=-3.542623D-01
MO Center= -1.2D+00, 1.1D+00, -8.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.276943 19 O py 420 0.265735 19 O py
415 0.211227 19 O px 419 0.198120 19 O px
412 0.192077 19 O py 417 -0.180845 19 O pz
421 -0.173290 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.467057D-01
MO Center= 2.3D+00, 6.1D-01, 8.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.251402 18 O pz 359 0.233073 17 O pz
392 -0.227505 18 O pz 363 0.209608 17 O pz
43 0.198138 2 N s 357 -0.193472 17 O px
237 -0.187289 10 N s 361 -0.175983 17 O px
384 -0.172883 18 O pz 386 0.165699 18 O px
Vector 45 Occ=2.000000D+00 E=-3.345592D-01
MO Center= -1.2D+00, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209170 4 O pz 67 -0.196990 3 O pz
66 0.192432 3 O py 100 0.187584 4 O pz
94 0.176389 4 O px 70 0.175250 3 O py
71 -0.175463 3 O pz 335 0.162145 16 N s
98 0.159391 4 O px 159 0.156675 6 C s
Vector 46 Occ=2.000000D+00 E=-3.322804D-01
MO Center= -1.3D-01, -5.1D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.187342 18 O px 390 -0.179797 18 O px
95 0.171063 4 O py 126 0.152001 5 C s
Vector 47 Occ=2.000000D+00 E=-3.224277D-01
MO Center= 1.4D+00, 2.5D-01, 6.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.180278 17 O px 357 0.177669 17 O px
359 0.174079 17 O pz 387 0.169600 18 O py
363 0.167943 17 O pz 358 0.158158 17 O py
Vector 48 Occ=2.000000D+00 E=-3.179125D-01
MO Center= -6.9D-01, -1.4D+00, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.241311 4 O px 66 -0.218659 3 O py
98 0.216864 4 O px 70 -0.210198 3 O py
237 -0.193646 10 N s 90 0.168489 4 O px
62 -0.150484 3 O py
Vector 49 Occ=2.000000D+00 E=-3.081815D-01
MO Center= -3.9D-01, -7.4D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215598 1 N pz 13 0.180567 1 N pz
67 -0.172084 3 O pz 335 0.163109 16 N s
236 0.159482 10 N pz 71 -0.154775 3 O pz
Vector 50 Occ=2.000000D+00 E=-2.884437D-01
MO Center= -6.6D-01, 6.6D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.243235 7 N py 182 0.235147 7 N py
185 -0.168617 7 N px 178 0.160776 7 N py
Vector 51 Occ=0.000000D+00 E=-8.630910D-02
MO Center= 2.2D+00, 6.5D-01, 6.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.467712 6 C s 334 0.336970 16 N pz
332 -0.289335 16 N px 330 0.286595 16 N pz
328 -0.243479 16 N px 286 -0.222344 13 C s
363 -0.209349 17 O pz 392 -0.199455 18 O pz
326 0.189661 16 N pz 130 -0.188434 5 C s
Vector 52 Occ=0.000000D+00 E=-7.387045D-02
MO Center= -1.3D+00, -1.9D+00, -1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.599915 5 C s 159 -0.525057 6 C s
43 0.425700 2 N s 237 -0.316200 10 N s
42 -0.310707 2 N pz 38 -0.268008 2 N pz
16 0.260368 1 N py 286 0.239863 13 C s
41 0.233950 2 N py 40 -0.220268 2 N px
Vector 53 Occ=0.000000D+00 E=-3.153864D-02
MO Center= -2.0D+00, 1.9D+00, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.880367 13 C s 159 2.395144 6 C s
441 -0.886103 20 H s 43 -0.787403 2 N s
207 -0.702987 8 H s 315 -0.704331 15 H s
335 -0.682218 16 N s 305 -0.541675 14 H s
217 -0.537268 9 H s 155 0.520886 6 C s
Vector 54 Occ=0.000000D+00 E=-4.849806D-03
MO Center= -3.6D-01, 1.5D+00, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.205523 13 C s 217 -2.107432 9 H s
159 1.703489 6 C s 305 -1.449145 14 H s
256 -1.089556 11 H s 441 0.956881 20 H s
237 -0.898637 10 N s 14 -0.869610 1 N s
315 -0.742966 15 H s 132 -0.734676 5 C py
Vector 55 Occ=0.000000D+00 E=-1.099335D-03
MO Center= 1.7D-01, 1.6D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.340584 6 C s 130 -3.751918 5 C s
315 3.340043 15 H s 286 -3.284617 13 C s
266 1.802309 12 H s 289 1.719750 13 C pz
217 -1.509697 9 H s 207 -1.096656 8 H s
305 -0.970701 14 H s 131 0.877097 5 C px
Vector 56 Occ=0.000000D+00 E= 8.264808D-03
MO Center= 2.2D-01, 9.3D-01, -9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.966464 5 C s 286 -6.053712 13 C s
266 -2.477484 12 H s 315 1.818258 15 H s
305 1.625536 14 H s 14 -1.511445 1 N s
256 -1.514664 11 H s 126 1.425141 5 C s
239 1.110519 10 N py 207 -1.016849 8 H s
Vector 57 Occ=0.000000D+00 E= 1.747434D-02
MO Center= -1.8D+00, 7.4D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.917492 8 H s 159 -1.975776 6 C s
160 1.730650 6 C px 188 -1.673153 7 N s
217 -1.614688 9 H s 161 1.486267 6 C py
130 1.192546 5 C s 335 -0.968659 16 N s
422 0.793486 19 O s 256 -0.771314 11 H s
Vector 58 Occ=0.000000D+00 E= 2.717809D-02
MO Center= 4.0D-01, 7.3D-02, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.164526 6 C s 256 3.574985 11 H s
188 -3.186985 7 N s 217 -2.968808 9 H s
130 -2.843381 5 C s 315 -2.327599 15 H s
305 2.230201 14 H s 266 -2.134658 12 H s
286 -2.104768 13 C s 160 1.809260 6 C px
Vector 59 Occ=0.000000D+00 E= 3.181538D-02
MO Center= -4.1D-01, -6.8D-02, 3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.072170 13 C s 256 -3.631930 11 H s
207 -3.561178 8 H s 266 3.086808 12 H s
160 -2.705818 6 C px 130 -2.674491 5 C s
131 2.585128 5 C px 288 -2.327628 13 C py
217 2.108342 9 H s 132 -2.047268 5 C py
Vector 60 Occ=0.000000D+00 E= 3.785638D-02
MO Center= 2.4D-01, 1.1D+00, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.870530 5 C s 305 -5.014825 14 H s
266 -4.930758 12 H s 159 -3.842666 6 C s
315 3.821951 15 H s 289 3.476215 13 C pz
286 3.252708 13 C s 256 3.156737 11 H s
132 2.802571 5 C py 131 -2.475920 5 C px
Vector 61 Occ=0.000000D+00 E= 4.096035D-02
MO Center= 8.5D-01, 1.2D+00, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.288355 6 C s 286 -4.355478 13 C s
305 2.642821 14 H s 160 2.246885 6 C px
217 -2.159443 9 H s 207 2.104108 8 H s
289 -2.061542 13 C pz 287 1.960247 13 C px
43 -1.726818 2 N s 256 -1.395325 11 H s
Vector 62 Occ=0.000000D+00 E= 5.371155D-02
MO Center= -5.3D-01, -1.2D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.761150 6 C s 188 -3.864366 7 N s
286 3.238694 13 C s 162 -2.386332 6 C pz
256 -2.123409 11 H s 43 -2.019901 2 N s
160 1.901709 6 C px 14 -1.803708 1 N s
315 -1.345987 15 H s 45 -1.284246 2 N py
Vector 63 Occ=0.000000D+00 E= 6.926787D-02
MO Center= -3.7D-01, 5.6D-01, -7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.356729 6 C s 130 4.644942 5 C s
266 -4.249491 12 H s 14 -3.048043 1 N s
188 -3.013278 7 N s 162 -2.651098 6 C pz
133 -2.350176 5 C pz 132 1.922208 5 C py
217 1.562579 9 H s 155 1.409979 6 C s
Vector 64 Occ=0.000000D+00 E= 7.262591D-02
MO Center= -5.8D-01, 1.5D+00, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.028169 10 N s 286 -5.005488 13 C s
217 4.184226 9 H s 130 -3.849649 5 C s
315 -3.682718 15 H s 289 -3.446571 13 C pz
305 3.198504 14 H s 14 3.172609 1 N s
422 2.779804 19 O s 191 2.151690 7 N pz
Vector 65 Occ=0.000000D+00 E= 8.465294D-02
MO Center= -4.7D-01, 3.8D-01, 5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.707449 5 C s 207 -5.080622 8 H s
160 -4.197963 6 C px 237 -4.089248 10 N s
131 -3.844174 5 C px 159 2.905329 6 C s
188 -2.788612 7 N s 287 2.657766 13 C px
256 2.226221 11 H s 266 -2.173340 12 H s
Vector 66 Occ=0.000000D+00 E= 8.903234D-02
MO Center= -4.0D-01, 3.1D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.757411 5 C s 159 -13.028235 6 C s
160 -5.740926 6 C px 43 4.719631 2 N s
207 -4.268942 8 H s 133 3.656759 5 C pz
217 3.391777 9 H s 132 2.449377 5 C py
287 -2.374944 13 C px 14 -2.257932 1 N s
Vector 67 Occ=0.000000D+00 E= 9.073025D-02
MO Center= 8.1D-02, 9.7D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.535658 13 C s 159 8.490393 6 C s
237 -7.055988 10 N s 188 -6.342322 7 N s
315 -6.271858 15 H s 217 -4.732390 9 H s
14 -4.091326 1 N s 160 3.746493 6 C px
289 -3.577600 13 C pz 305 3.035408 14 H s
Vector 68 Occ=0.000000D+00 E= 9.648734D-02
MO Center= 1.8D-01, -5.6D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.409373 5 C s 159 -8.901850 6 C s
335 -7.420625 16 N s 43 -5.130364 2 N s
131 -4.889457 5 C px 256 4.513132 11 H s
207 4.441537 8 H s 237 3.928981 10 N s
132 3.848659 5 C py 305 3.313589 14 H s
Vector 69 Occ=0.000000D+00 E= 9.835893D-02
MO Center= 3.7D-01, 8.3D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.249591 6 C s 266 6.071803 12 H s
188 -5.893383 7 N s 286 -5.331044 13 C s
305 -4.522348 14 H s 288 4.418268 13 C py
160 3.408685 6 C px 237 3.278574 10 N s
335 3.141226 16 N s 217 -2.989635 9 H s
Vector 70 Occ=0.000000D+00 E= 1.023961D-01
MO Center= -3.1D-01, -7.3D-01, -5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.334158 1 N s 132 4.884017 5 C py
188 -4.799089 7 N s 256 4.292953 11 H s
335 -4.227247 16 N s 159 -3.947219 6 C s
45 -3.539731 2 N py 44 -3.354308 2 N px
72 -3.094830 3 O s 130 2.686705 5 C s
Vector 71 Occ=0.000000D+00 E= 1.052602D-01
MO Center= 4.8D-01, 1.3D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.295520 13 C s 130 -17.587295 5 C s
14 7.251355 1 N s 132 -5.056463 5 C py
315 -4.573640 15 H s 237 4.307305 10 N s
159 -4.220540 6 C s 239 -4.103840 10 N py
288 -4.040908 13 C py 188 -3.624202 7 N s
Vector 72 Occ=0.000000D+00 E= 1.113952D-01
MO Center= -7.9D-01, 1.1D+00, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.426717 6 C s 286 -12.820669 13 C s
237 12.079330 10 N s 130 -11.448990 5 C s
43 -8.345083 2 N s 162 -5.286293 6 C pz
14 4.929294 1 N s 335 -4.760447 16 N s
133 -3.845573 5 C pz 16 -3.802789 1 N py
Vector 73 Occ=0.000000D+00 E= 1.142872D-01
MO Center= -1.4D-01, 7.7D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.728209 6 C s 217 -8.654288 9 H s
14 -6.015279 1 N s 237 5.342058 10 N s
43 5.129476 2 N s 162 4.825216 6 C pz
266 -3.898817 12 H s 131 -3.421209 5 C px
335 -3.100062 16 N s 188 2.937240 7 N s
Vector 74 Occ=0.000000D+00 E= 1.184310D-01
MO Center= 9.3D-01, 2.3D-01, 6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.906349 5 C s 286 -7.755197 13 C s
256 -6.115692 11 H s 159 -3.982237 6 C s
337 3.791617 16 N py 133 3.618023 5 C pz
393 -3.598711 18 O s 43 3.539810 2 N s
305 3.288303 14 H s 14 -2.827630 1 N s
Vector 75 Occ=0.000000D+00 E= 1.209507D-01
MO Center= -9.7D-01, 1.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 6.789526 8 H s 160 5.968177 6 C px
130 -5.020438 5 C s 217 -4.677129 9 H s
188 -4.587261 7 N s 286 -3.437948 13 C s
72 2.465166 3 O s 315 2.304203 15 H s
189 -2.113583 7 N px 133 -2.049588 5 C pz
Vector 76 Occ=0.000000D+00 E= 1.225244D-01
MO Center= -7.7D-02, 2.5D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.751617 5 C s 266 -6.003613 12 H s
43 -5.682007 2 N s 286 -4.526083 13 C s
288 4.458640 13 C py 159 -4.164418 6 C s
207 4.122632 8 H s 315 -3.571138 15 H s
14 3.473020 1 N s 160 3.468775 6 C px
Vector 77 Occ=0.000000D+00 E= 1.294361D-01
MO Center= -1.8D-01, 5.4D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.353498 6 C s 130 -12.130608 5 C s
289 -8.299856 13 C pz 160 8.186177 6 C px
237 7.769222 10 N s 315 -7.191575 15 H s
266 7.077406 12 H s 286 -6.446621 13 C s
305 5.894619 14 H s 335 -5.881008 16 N s
Vector 78 Occ=0.000000D+00 E= 1.304327D-01
MO Center= -6.6D-01, -2.8D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.857555 7 N s 266 -4.546630 12 H s
315 4.568643 15 H s 159 -4.007356 6 C s
422 -3.742078 19 O s 133 -3.420911 5 C pz
130 3.236630 5 C s 289 3.054609 13 C pz
305 -3.010760 14 H s 101 2.735372 4 O s
Vector 79 Occ=0.000000D+00 E= 1.370860D-01
MO Center= 2.0D-01, -8.5D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -6.659942 11 H s 159 6.196051 6 C s
305 4.819623 14 H s 131 4.674644 5 C px
188 -4.619264 7 N s 132 -4.428806 5 C py
337 -3.787592 16 N py 126 3.610026 5 C s
364 -3.228195 17 O s 239 3.170663 10 N py
Vector 80 Occ=0.000000D+00 E= 1.420669D-01
MO Center= 4.6D-01, 1.8D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.238863 13 C s 159 -9.408073 6 C s
256 -5.980005 11 H s 132 -4.922366 5 C py
305 -4.524751 14 H s 289 4.455385 13 C pz
72 -4.091132 3 O s 14 3.823489 1 N s
160 -3.761827 6 C px 335 -3.754238 16 N s
Vector 81 Occ=0.000000D+00 E= 1.522610D-01
MO Center= -4.0D-01, 4.5D-01, -5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.748306 7 N s 159 -9.841138 6 C s
14 9.601618 1 N s 422 -7.675258 19 O s
237 -6.599298 10 N s 335 6.021201 16 N s
266 4.781817 12 H s 337 -4.682826 16 N py
364 -4.290204 17 O s 162 4.248236 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.621737D-01
MO Center= 2.6D-02, 4.2D-03, 4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.384618 2 N s 14 -11.127328 1 N s
159 -9.222370 6 C s 286 7.893907 13 C s
16 6.072361 1 N py 44 5.996257 2 N px
130 -4.988223 5 C s 101 -3.325655 4 O s
45 3.143096 2 N py 72 3.033601 3 O s
Vector 83 Occ=0.000000D+00 E= 1.672174D-01
MO Center= -3.6D-01, -6.1D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.753804 2 N s 14 -9.069791 1 N s
46 7.573660 2 N pz 72 -7.333759 3 O s
101 6.981767 4 O s 45 6.201270 2 N py
132 -5.518452 5 C py 16 4.197296 1 N py
289 -3.483258 13 C pz 44 -3.388744 2 N px
Vector 84 Occ=0.000000D+00 E= 1.683573D-01
MO Center= 6.1D-01, 1.2D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.109317 5 C s 159 -15.862813 6 C s
237 -11.784162 10 N s 335 10.330584 16 N s
14 7.806064 1 N s 337 7.133963 16 N py
393 -6.652459 18 O s 43 -6.561221 2 N s
364 5.503788 17 O s 160 -5.406138 6 C px
Vector 85 Occ=0.000000D+00 E= 1.770805D-01
MO Center= -8.7D-01, -2.4D-02, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -13.107972 13 C s 130 12.105424 5 C s
188 10.938916 7 N s 422 -6.732063 19 O s
288 5.869754 13 C py 155 -5.583167 6 C s
190 -4.466696 7 N py 282 -3.522468 13 C s
159 3.254536 6 C s 191 -3.201628 7 N pz
Vector 86 Occ=0.000000D+00 E= 1.780392D-01
MO Center= -3.5D-01, 6.0D-01, -6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -5.823944 16 N s 43 5.597684 2 N s
130 5.365084 5 C s 159 -5.283103 6 C s
286 4.737817 13 C s 14 -3.400735 1 N s
288 -3.018605 13 C py 162 2.314354 6 C pz
155 2.146655 6 C s 238 2.139718 10 N px
Vector 87 Occ=0.000000D+00 E= 1.868598D-01
MO Center= 1.9D-01, 3.8D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.789553 10 N s 335 -10.739673 16 N s
188 6.821973 7 N s 286 -5.845047 13 C s
43 5.583032 2 N s 282 -4.774243 13 C s
240 3.396938 10 N pz 161 3.352967 6 C py
14 -3.081168 1 N s 131 2.973846 5 C px
Vector 88 Occ=0.000000D+00 E= 1.935663D-01
MO Center= 4.9D-01, 8.2D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.983653 2 N s 14 -9.729405 1 N s
188 8.812490 7 N s 130 7.827442 5 C s
238 5.954601 10 N px 286 -5.527305 13 C s
237 -4.628000 10 N s 126 4.062396 5 C s
217 -3.717429 9 H s 256 3.714680 11 H s
Vector 89 Occ=0.000000D+00 E= 2.043940D-01
MO Center= 1.0D+00, 4.1D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.753169 6 C s 237 -8.663225 10 N s
188 -7.211463 7 N s 335 7.043452 16 N s
43 -5.595062 2 N s 130 4.774906 5 C s
266 -3.905720 12 H s 338 -3.512344 16 N pz
337 -3.343526 16 N py 162 -3.096774 6 C pz
Vector 90 Occ=0.000000D+00 E= 2.067139D-01
MO Center= -1.9D-01, 5.2D-01, -9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.919222 2 N s 286 16.275567 13 C s
130 -13.757516 5 C s 159 -9.209934 6 C s
16 5.292381 1 N py 15 5.010357 1 N px
288 -3.959965 13 C py 160 -3.839729 6 C px
337 -3.635623 16 N py 131 3.544751 5 C px
Vector 91 Occ=0.000000D+00 E= 2.091480D-01
MO Center= 6.5D-02, -6.3D-02, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.756118 2 N s 131 4.736349 5 C px
188 4.321873 7 N s 337 4.103500 16 N py
289 -3.316733 13 C pz 393 -3.283359 18 O s
256 -3.044661 11 H s 364 3.008739 17 O s
286 -2.904135 13 C s 315 -2.875203 15 H s
Vector 92 Occ=0.000000D+00 E= 2.212203D-01
MO Center= -2.5D-01, 1.1D+00, -7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.782483 16 N s 159 -9.316835 6 C s
286 -8.555334 13 C s 160 -6.627794 6 C px
130 5.012087 5 C s 207 -4.923493 8 H s
188 4.842676 7 N s 43 4.384551 2 N s
337 4.035654 16 N py 14 -3.910944 1 N s
Vector 93 Occ=0.000000D+00 E= 2.226683D-01
MO Center= -2.6D-01, -5.0D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.656761 5 C s 159 7.450428 6 C s
14 -4.796601 1 N s 133 4.448481 5 C pz
188 -4.337580 7 N s 15 -4.311417 1 N px
44 4.302602 2 N px 335 -4.141649 16 N s
162 -3.849455 6 C pz 72 3.656874 3 O s
Vector 94 Occ=0.000000D+00 E= 2.311622D-01
MO Center= -4.4D-01, 2.5D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.111193 2 N s 335 6.106558 16 N s
237 -5.172982 10 N s 161 4.931782 6 C py
191 -4.373027 7 N pz 130 -3.849189 5 C s
17 3.672662 1 N pz 131 -3.391460 5 C px
287 3.369568 13 C px 188 3.273456 7 N s
Vector 95 Occ=0.000000D+00 E= 2.378741D-01
MO Center= -1.4D-01, 3.5D-01, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.482927 6 C s 286 -17.604084 13 C s
160 9.699053 6 C px 43 -7.701717 2 N s
130 -7.118619 5 C s 16 -5.547058 1 N py
289 -4.651394 13 C pz 162 -4.570028 6 C pz
188 -4.487843 7 N s 131 4.421218 5 C px
Vector 96 Occ=0.000000D+00 E= 2.399450D-01
MO Center= -4.6D-02, 1.2D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.609515 6 C s 130 -7.390512 5 C s
335 -6.653941 16 N s 132 -6.341589 5 C py
239 -4.228891 10 N py 237 3.718391 10 N s
288 -3.337802 13 C py 238 3.309362 10 N px
191 -3.175219 7 N pz 189 2.989273 7 N px
Vector 97 Occ=0.000000D+00 E= 2.438854D-01
MO Center= -2.3D-01, -9.0D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.851941 5 C s 159 -12.879769 6 C s
335 -11.433344 16 N s 14 -8.675442 1 N s
132 5.898416 5 C py 131 -5.323586 5 C px
207 4.424351 8 H s 162 4.158903 6 C pz
133 4.025603 5 C pz 217 -3.694900 9 H s
Vector 98 Occ=0.000000D+00 E= 2.523594D-01
MO Center= -1.3D-01, 2.3D-01, 6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.818181 6 C s 130 -27.870076 5 C s
160 8.401518 6 C px 217 -6.953377 9 H s
14 -6.832925 1 N s 188 -6.185433 7 N s
15 6.036493 1 N px 132 -5.743497 5 C py
155 4.944330 6 C s 17 -4.220933 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.588430D-01
MO Center= -2.5D-01, -3.1D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.592287 16 N s 188 -8.719959 7 N s
190 6.538697 7 N py 43 6.419270 2 N s
159 -5.961496 6 C s 422 5.934614 19 O s
16 5.651276 1 N py 238 -5.675615 10 N px
286 -3.909020 13 C s 160 -3.756598 6 C px
Vector 100 Occ=0.000000D+00 E= 2.622852D-01
MO Center= 1.4D-01, 6.3D-01, -2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 28.286365 13 C s 130 -20.676119 5 C s
159 -12.954939 6 C s 14 11.492567 1 N s
335 -11.350384 16 N s 188 -7.709505 7 N s
288 -6.522365 13 C py 238 5.803477 10 N px
132 -5.120414 5 C py 16 4.816283 1 N py
Vector 101 Occ=0.000000D+00 E= 2.646284D-01
MO Center= 3.4D-01, 6.8D-03, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.266155 13 C s 159 -14.754083 6 C s
160 -7.141453 6 C px 288 -7.017421 13 C py
130 6.055501 5 C s 335 -6.070738 16 N s
337 -5.570763 16 N py 289 5.473205 13 C pz
161 -4.653182 6 C py 207 -4.474556 8 H s
Vector 102 Occ=0.000000D+00 E= 2.685333D-01
MO Center= 6.2D-01, 7.0D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.198153 13 C s 237 -14.829509 10 N s
159 -8.910272 6 C s 14 8.670062 1 N s
335 8.162092 16 N s 43 -6.693134 2 N s
289 5.417862 13 C pz 160 -4.984818 6 C px
16 -4.341179 1 N py 288 -4.226552 13 C py
Vector 103 Occ=0.000000D+00 E= 2.801957D-01
MO Center= 3.2D-01, 5.4D-02, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.325377 10 N s 43 4.688388 2 N s
130 -4.460590 5 C s 335 4.381502 16 N s
159 -3.775207 6 C s 238 -3.355166 10 N px
14 -3.086022 1 N s 160 2.887238 6 C px
315 -2.792112 15 H s 207 2.757341 8 H s
Vector 104 Occ=0.000000D+00 E= 2.821609D-01
MO Center= 6.9D-01, 1.9D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -20.489789 10 N s 130 19.238685 5 C s
335 16.359620 16 N s 133 7.409726 5 C pz
289 -7.165489 13 C pz 160 -6.565436 6 C px
336 -5.150187 16 N px 315 -5.082681 15 H s
337 4.932375 16 N py 393 -4.828801 18 O s
Vector 105 Occ=0.000000D+00 E= 2.834839D-01
MO Center= -2.2D-01, 5.5D-01, 4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 12.768295 13 C s 335 10.690000 16 N s
191 8.233266 7 N pz 14 -7.391325 1 N s
130 -6.354877 5 C s 289 -6.345314 13 C pz
159 -6.148751 6 C s 422 6.123496 19 O s
315 -5.620925 15 H s 237 -5.483882 10 N s
Vector 106 Occ=0.000000D+00 E= 2.944123D-01
MO Center= -1.6D-01, 3.4D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.439144 16 N s 286 -17.344683 13 C s
43 16.367186 2 N s 130 -12.586657 5 C s
16 8.484406 1 N py 188 7.567237 7 N s
240 -7.172750 10 N pz 131 6.833757 5 C px
15 6.253309 1 N px 239 5.583541 10 N py
Vector 107 Occ=0.000000D+00 E= 2.956325D-01
MO Center= -5.3D-01, -7.1D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.433176 2 N s 14 -22.453465 1 N s
130 -18.636174 5 C s 286 13.838152 13 C s
237 12.477763 10 N s 335 -10.232009 16 N s
132 -7.529243 5 C py 101 -7.028735 4 O s
239 -6.630025 10 N py 44 6.412923 2 N px
Vector 108 Occ=0.000000D+00 E= 3.010846D-01
MO Center= -1.5D-01, 1.2D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -31.544146 16 N s 237 28.685166 10 N s
159 16.163481 6 C s 43 -14.978478 2 N s
286 -11.438397 13 C s 188 -11.199295 7 N s
240 8.977851 10 N pz 162 -6.510655 6 C pz
207 -6.238963 8 H s 338 6.191198 16 N pz
Vector 109 Occ=0.000000D+00 E= 3.086764D-01
MO Center= 4.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.214541 7 N s 159 -15.479281 6 C s
43 -14.073242 2 N s 14 12.717567 1 N s
237 11.887765 10 N s 239 -8.839464 10 N py
337 8.101162 16 N py 130 -7.112944 5 C s
16 -5.947605 1 N py 335 -4.898889 16 N s
Vector 110 Occ=0.000000D+00 E= 3.130583D-01
MO Center= -3.0D-02, -3.0D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.490346 2 N s 335 -25.692193 16 N s
14 -21.903135 1 N s 130 20.378388 5 C s
16 9.445710 1 N py 237 7.163749 10 N s
45 7.106356 2 N py 286 -7.047475 13 C s
46 6.939925 2 N pz 72 -6.446790 3 O s
Vector 111 Occ=0.000000D+00 E= 3.163688D-01
MO Center= -5.6D-02, -8.1D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.246894 2 N s 14 -10.929116 1 N s
15 10.452343 1 N px 256 9.705196 11 H s
132 9.448654 5 C py 131 -8.971459 5 C px
160 -8.275599 6 C px 266 -7.894937 12 H s
188 7.227569 7 N s 130 6.495424 5 C s
Vector 112 Occ=0.000000D+00 E= 3.180856D-01
MO Center= 5.1D-01, 3.0D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.941307 2 N s 266 7.283109 12 H s
133 6.679784 5 C pz 289 6.513167 13 C pz
14 -6.210215 1 N s 16 5.285414 1 N py
72 -4.513093 3 O s 126 -4.289268 5 C s
315 4.224490 15 H s 305 -3.876806 14 H s
Vector 113 Occ=0.000000D+00 E= 3.230643D-01
MO Center= 3.6D-01, -8.5D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 23.509618 16 N s 43 17.307807 2 N s
237 -17.149786 10 N s 14 -10.230627 1 N s
286 -7.247274 13 C s 336 -6.605944 16 N px
45 6.399201 2 N py 188 6.270283 7 N s
44 6.027572 2 N px 15 5.551932 1 N px
Vector 114 Occ=0.000000D+00 E= 3.303140D-01
MO Center= 4.0D-01, -7.4D-02, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 11.628877 16 N s 237 -10.095155 10 N s
43 -9.995476 2 N s 289 8.252766 13 C pz
14 7.521929 1 N s 240 -7.300611 10 N pz
131 -6.129828 5 C px 315 5.980455 15 H s
17 -4.824946 1 N pz 266 -4.822702 12 H s
Vector 115 Occ=0.000000D+00 E= 3.334521D-01
MO Center= 2.7D-01, -3.1D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 19.057293 16 N s 43 13.478337 2 N s
159 -13.116178 6 C s 14 -9.668939 1 N s
237 -8.594124 10 N s 160 -8.015503 6 C px
238 -6.969804 10 N px 289 6.060507 13 C pz
393 -5.580771 18 O s 16 5.384396 1 N py
Vector 116 Occ=0.000000D+00 E= 3.396475D-01
MO Center= 5.1D-02, -3.6D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.490791 1 N s 43 -16.387646 2 N s
188 -15.500208 7 N s 422 10.917204 19 O s
335 10.587161 16 N s 130 5.591798 5 C s
191 5.604396 7 N pz 286 -5.337837 13 C s
131 -5.021539 5 C px 45 -4.962216 2 N py
Vector 117 Occ=0.000000D+00 E= 3.418393D-01
MO Center= -2.5D-01, 6.7D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 -5.811537 16 N pz 286 5.552506 13 C s
335 5.004467 16 N s 188 -4.826802 7 N s
422 -4.757499 19 O s 130 -4.666112 5 C s
132 -4.663966 5 C py 16 -4.507336 1 N py
440 4.459109 20 H s 155 4.373284 6 C s
Vector 118 Occ=0.000000D+00 E= 3.474837D-01
MO Center= 1.1D-01, 3.7D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.096661 6 C s 188 -18.438781 7 N s
43 8.094240 2 N s 286 7.498585 13 C s
335 7.391719 16 N s 14 -7.274451 1 N s
16 7.293162 1 N py 130 -6.459778 5 C s
162 -5.824975 6 C pz 237 -5.666938 10 N s
Vector 119 Occ=0.000000D+00 E= 3.509747D-01
MO Center= -4.6D-01, -9.7D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.092277 2 N s 159 -11.307771 6 C s
16 9.379068 1 N py 101 -7.806058 4 O s
337 6.635941 16 N py 393 -5.199077 18 O s
17 4.911398 1 N pz 162 4.708710 6 C pz
237 -4.269921 10 N s 44 4.228273 2 N px
Vector 120 Occ=0.000000D+00 E= 3.581766D-01
MO Center= -6.7D-01, -4.6D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.107999 5 C s 159 -20.935899 6 C s
188 20.480419 7 N s 43 18.796435 2 N s
237 -12.523548 10 N s 286 -8.726919 13 C s
72 -8.434409 3 O s 126 8.033440 5 C s
289 7.726327 13 C pz 14 -7.529223 1 N s
Vector 121 Occ=0.000000D+00 E= 3.646403D-01
MO Center= 7.1D-01, 1.2D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.533430 5 C s 237 -10.551178 10 N s
43 -8.666964 2 N s 159 -7.705842 6 C s
14 6.580009 1 N s 364 6.049376 17 O s
393 5.529553 18 O s 217 5.331247 9 H s
155 -5.265452 6 C s 15 -5.236094 1 N px
Vector 122 Occ=0.000000D+00 E= 3.724460D-01
MO Center= 5.9D-01, 5.9D-02, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 24.270309 10 N s 335 -20.066323 16 N s
130 15.090774 5 C s 43 -13.729848 2 N s
188 -13.657869 7 N s 338 9.583279 16 N pz
336 7.777990 16 N px 240 6.433403 10 N pz
159 6.306557 6 C s 393 -5.959887 18 O s
Vector 123 Occ=0.000000D+00 E= 3.798176D-01
MO Center= 7.2D-02, 5.7D-01, 1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.037957 7 N s 14 -16.171952 1 N s
237 15.434112 10 N s 335 -14.227971 16 N s
422 -10.781275 19 O s 282 -9.779962 13 C s
43 8.341372 2 N s 191 -7.272920 7 N pz
336 7.101037 16 N px 190 -6.969113 7 N py
Vector 124 Occ=0.000000D+00 E= 3.912859D-01
MO Center= 6.1D-02, -1.0D+00, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.781016 1 N s 43 -27.428968 2 N s
130 -19.518243 5 C s 286 14.997788 13 C s
16 -13.781787 1 N py 335 12.032484 16 N s
364 -11.380097 17 O s 45 -11.271648 2 N py
237 8.965639 10 N s 15 -8.589499 1 N px
Vector 125 Occ=0.000000D+00 E= 4.034400D-01
MO Center= -1.8D-01, -6.6D-01, -9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.389549 2 N s 101 -13.313259 4 O s
237 13.327049 10 N s 14 -11.380980 1 N s
159 9.753298 6 C s 44 8.240932 2 N px
335 -8.163053 16 N s 46 -7.084284 2 N pz
188 -5.901684 7 N s 130 -5.500259 5 C s
Vector 126 Occ=0.000000D+00 E= 4.082450D-01
MO Center= 4.2D-02, -3.8D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.594239 2 N s 159 -19.984052 6 C s
286 16.639533 13 C s 130 -10.764189 5 C s
188 8.217416 7 N s 155 -7.928706 6 C s
17 7.161259 1 N pz 422 -6.940268 19 O s
14 -6.614523 1 N s 72 -6.155210 3 O s
Vector 127 Occ=0.000000D+00 E= 4.215916D-01
MO Center= 3.7D-01, -3.9D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -27.345306 10 N s 43 27.092898 2 N s
335 22.822062 16 N s 14 -15.132478 1 N s
15 9.399299 1 N px 422 -9.249237 19 O s
45 8.650831 2 N py 336 -7.876573 16 N px
16 7.418618 1 N py 240 -7.386739 10 N pz
Vector 128 Occ=0.000000D+00 E= 4.232745D-01
MO Center= -5.9D-01, 1.5D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.860901 2 N s 14 -29.119827 1 N s
335 -21.391691 16 N s 422 17.145694 19 O s
188 -15.885871 7 N s 130 -15.652941 5 C s
237 14.225126 10 N s 286 13.877069 13 C s
15 12.920018 1 N px 16 10.591641 1 N py
Vector 129 Occ=0.000000D+00 E= 4.364937D-01
MO Center= -1.1D-01, 9.6D-02, 6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -32.084422 16 N s 188 29.764217 7 N s
422 -21.951114 19 O s 364 12.149853 17 O s
238 10.392256 10 N px 14 8.869816 1 N s
190 -8.215947 7 N py 72 8.161528 3 O s
155 -7.902247 6 C s 338 7.444806 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.539657D-01
MO Center= 2.9D-01, 9.6D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 10.846099 18 O s 422 -10.177119 19 O s
364 -9.284792 17 O s 188 8.755304 7 N s
159 8.633365 6 C s 337 -8.630505 16 N py
282 -7.767885 13 C s 286 -7.416501 13 C s
184 5.364169 7 N s 43 -5.109531 2 N s
Vector 131 Occ=0.000000D+00 E= 4.692413D-01
MO Center= -6.5D-01, -7.5D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.501550 3 O s 101 -16.014352 4 O s
188 -14.250567 7 N s 422 11.468113 19 O s
44 11.245917 2 N px 46 -11.025807 2 N pz
335 9.410626 16 N s 237 -8.564749 10 N s
393 -8.415390 18 O s 130 8.359445 5 C s
Vector 132 Occ=0.000000D+00 E= 4.746945D-01
MO Center= 7.6D-01, -2.8D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 16.938987 17 O s 393 -16.852993 18 O s
337 15.643221 16 N py 101 12.318516 4 O s
72 -11.044223 3 O s 286 -9.922991 13 C s
130 8.919432 5 C s 44 -6.777743 2 N px
46 6.518444 2 N pz 188 -4.903578 7 N s
Vector 133 Occ=0.000000D+00 E= 4.964537D-01
MO Center= -8.1D-02, 5.7D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 19.005145 16 N s 286 -12.026111 13 C s
422 7.884707 19 O s 43 7.598043 2 N s
237 -7.477299 10 N s 282 -5.644112 13 C s
364 -5.316567 17 O s 240 -5.049576 10 N pz
101 -4.874524 4 O s 16 4.819452 1 N py
Vector 134 Occ=0.000000D+00 E= 5.052518D-01
MO Center= -3.9D-01, 5.1D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.639446 6 C s 155 14.762879 6 C s
188 -9.495467 7 N s 130 -7.352226 5 C s
10 -6.334391 1 N s 422 5.586979 19 O s
126 5.475449 5 C s 286 -5.444688 13 C s
132 -5.370321 5 C py 184 -4.745596 7 N s
center of mass
--------------
x = 0.06227695 y = -0.06859213 z = 0.00982905
moments of inertia (a.u.)
------------------
1924.018173906484 -630.032362061609 -406.058935295937
-630.032362061609 2316.037717458350 -129.301014647812
-406.058935295937 -129.301014647812 3425.269384721823
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.708712 -1.978510 -1.978510 3.248307
1 0 1 0 1.710501 1.524408 1.524408 -1.338315
1 0 0 1 -0.430200 0.103724 0.103724 -0.637648
2 2 0 0 -62.284766 -520.938235 -520.938235 979.591703
2 1 1 0 -7.962179 -157.491155 -157.491155 307.020132
2 1 0 1 -3.729770 -102.089668 -102.089668 200.449565
2 0 2 0 -60.776305 -425.441440 -425.441440 790.106574
2 0 1 1 -3.238188 -32.884993 -32.884993 62.531797
2 0 0 2 -55.616889 -139.552178 -139.552178 223.487467
Line search:
step= 1.00 grad=-7.5D-06 hess= 1.3D-06 energy= -768.367796 mode=downhill
new step= 2.89 predicted energy= -768.367801
--------
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 N 7.0000 -0.50242243 -0.83204115 0.20121639
2 N 7.0000 -1.28792384 -1.91026884 -0.17479766
3 O 8.0000 -2.34635180 -2.07594385 0.41665857
4 O 8.0000 -0.81887846 -2.63954322 -1.04026002
5 C 6.0000 0.59399513 -0.51446339 -0.74008075
6 C 6.0000 -1.18511266 0.32259520 0.81237834
7 N 7.0000 -1.10477559 1.50478455 -0.02798725
8 H 1.0000 -2.21687146 0.04519295 0.98981836
9 H 1.0000 -0.71318782 0.56715558 1.76371761
10 N 7.0000 1.19160523 0.73884840 -0.34094891
11 H 1.0000 1.33511571 -1.30107498 -0.72976888
12 H 1.0000 0.20086781 -0.39032894 -1.74806199
13 C 6.0000 0.27940632 1.90063697 -0.26636214
14 H 1.0000 0.62101619 2.52973792 0.54864554
15 H 1.0000 0.31280765 2.46001643 -1.19650381
16 N 7.0000 2.21186172 0.66914640 0.63040498
17 O 8.0000 2.70687160 -0.42409456 0.84585650
18 O 8.0000 2.55455327 1.72845457 1.13492929
19 O 8.0000 -1.71342444 1.18103941 -1.29642396
20 H 1.0000 -2.49641933 1.74136276 -1.31778040
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 919.2206735423
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.3894851921 -1.4035776173 -0.6671205016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 31713.8
Time prior to 1st pass: 31713.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3677455833 -1.69D+03 7.62D-05 3.26D-04 31905.2
d= 0,ls=0.0,diis 2 -768.3678000017 -5.44D-05 2.84D-05 9.54D-06 32096.6
d= 0,ls=0.0,diis 3 -768.3677980576 1.94D-06 1.19D-05 3.51D-05 32287.9
d= 0,ls=0.0,diis 4 -768.3678011769 -3.12D-06 9.79D-06 2.12D-06 32479.3
d= 0,ls=0.0,diis 5 -768.3678013374 -1.60D-07 2.79D-06 2.80D-07 32670.7
Total DFT energy = -768.367801337369
One electron energy = -2874.507246800244
Coulomb energy = 1283.244178454973
Exchange-Corr. energy = -96.325406534388
Nuclear repulsion energy = 919.220673542289
Numeric. integr. density = 100.000059464586
Total iterative time = 956.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028242D+01
MO Center= -1.2D+00, 3.2D-01, 8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452770 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277497D+00
MO Center= 2.3D+00, 6.5D-01, 7.4D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404484 16 N s 356 0.253200 17 O s
385 0.250952 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265806D+00
MO Center= -1.4D+00, -2.0D+00, -2.1D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407285 2 N s 64 0.248139 3 O s
93 0.249108 4 O s
Vector 16 Occ=2.000000D+00 E=-1.122324D+00
MO Center= -1.4D+00, 1.2D+00, -7.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422689 19 O s 180 0.287963 7 N s
418 0.283028 19 O s
Vector 17 Occ=2.000000D+00 E=-1.097008D+00
MO Center= 2.4D+00, 6.7D-01, 8.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353014 18 O s 356 0.349239 17 O s
389 -0.251664 18 O s 360 0.250077 17 O s
329 -0.214928 16 N py 325 -0.152322 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083893D+00
MO Center= -1.5D+00, -2.2D+00, -2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.355182 3 O s 93 -0.345888 4 O s
68 0.255786 3 O s 97 -0.250286 4 O s
36 -0.154311 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035627D+00
MO Center= 2.2D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307850 10 N s 6 0.243489 1 N s
414 -0.187879 19 O s 122 0.163380 5 C s
233 0.152864 10 N s
Vector 20 Occ=2.000000D+00 E=-9.814609D-01
MO Center= 5.9D-02, -3.0D-01, 3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.349288 1 N s 229 -0.293121 10 N s
Vector 21 Occ=2.000000D+00 E=-9.116297D-01
MO Center= -8.0D-01, 1.0D+00, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335840 7 N s 414 -0.258504 19 O s
418 -0.197964 19 O s 151 0.169207 6 C s
278 0.167098 13 C s 184 0.156748 7 N s
Vector 22 Occ=2.000000D+00 E=-7.915602D-01
MO Center= 7.2D-01, -6.3D-02, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.330113 5 C s 327 -0.190908 16 N s
Vector 23 Occ=2.000000D+00 E=-7.865930D-01
MO Center= -3.8D-01, 4.8D-01, 7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.308176 13 C s 151 -0.277589 6 C s
35 0.153527 2 N s
Vector 24 Occ=2.000000D+00 E=-7.149611D-01
MO Center= -1.8D-01, 5.3D-01, -7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261145 7 N s 151 -0.182209 6 C s
278 -0.176943 13 C s
Vector 25 Occ=2.000000D+00 E=-6.612383D-01
MO Center= 1.6D-02, -6.5D-02, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207613 2 N s 229 0.187216 10 N s
6 -0.181817 1 N s 327 -0.173517 16 N s
64 -0.155751 3 O s
Vector 26 Occ=2.000000D+00 E=-6.174011D-01
MO Center= -3.5D-01, 6.3D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.156603 5 C s
Vector 27 Occ=2.000000D+00 E=-6.032870D-01
MO Center= 7.9D-01, 1.4D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.158708 16 N px
Vector 28 Occ=2.000000D+00 E=-6.006917D-01
MO Center= 9.3D-01, -3.0D-02, 3.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.198416 17 O s 389 0.194031 18 O s
356 0.185184 17 O s 327 -0.174765 16 N s
385 0.172032 18 O s 330 -0.160597 16 N pz
35 -0.155423 2 N s 97 0.155740 4 O s
Vector 29 Occ=2.000000D+00 E=-5.853422D-01
MO Center= -1.3D-01, -1.2D-01, 2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.139993 1 N pz
Vector 30 Occ=2.000000D+00 E=-5.792466D-01
MO Center= -2.9D-01, -1.1D+00, 9.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.166336 3 O s 97 0.165242 4 O s
330 0.159058 16 N pz 36 0.155851 2 N px
93 0.156043 4 O s 38 0.150376 2 N pz
Vector 31 Occ=2.000000D+00 E=-5.688792D-01
MO Center= 5.8D-01, -1.1D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.154852 16 N px
Vector 32 Occ=2.000000D+00 E=-5.573194D-01
MO Center= -1.3D-01, 1.9D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.138779 2 N py 237 0.130008 10 N s
415 -0.127999 19 O px
Vector 33 Occ=2.000000D+00 E=-5.417980D-01
MO Center= 4.8D-01, -4.8D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.183907 17 O s 329 0.175589 16 N py
97 0.168631 4 O s 389 -0.168923 18 O s
Vector 34 Occ=2.000000D+00 E=-5.279934D-01
MO Center= -3.6D-01, -6.0D-01, 9.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.173361 3 O s 38 0.164137 2 N pz
97 0.159710 4 O s 65 0.155621 3 O px
Vector 35 Occ=2.000000D+00 E=-5.114077D-01
MO Center= -8.3D-01, 8.2D-01, -6.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.182288 19 O s 414 0.158363 19 O s
181 0.151601 7 N px
Vector 36 Occ=2.000000D+00 E=-4.875870D-01
MO Center= -5.7D-01, -1.5D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.176617 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.742913D-01
MO Center= -8.6D-03, 6.3D-01, -5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164545 19 O py 123 0.153885 5 C px
Vector 38 Occ=2.000000D+00 E=-4.610633D-01
MO Center= -1.4D-01, 1.3D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.198847 13 C pz 313 -0.173006 15 H s
285 0.152377 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.555518D-01
MO Center= 2.1D-01, 6.2D-02, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.165183 5 C py 254 -0.162765 11 H s
123 -0.150117 5 C px
Vector 40 Occ=2.000000D+00 E=-4.451670D-01
MO Center= -7.9D-01, 5.6D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.208499 6 C px 205 -0.182361 8 H s
156 0.163359 6 C px
Vector 41 Occ=2.000000D+00 E=-3.752939D-01
MO Center= 5.1D-01, 9.6D-02, 8.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.167299 10 N s 359 0.167796 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.580123D-01
MO Center= 8.5D-01, -3.8D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.220245 10 N s 14 -0.175189 1 N s
386 0.169305 18 O px 357 0.161547 17 O px
390 0.153819 18 O px
Vector 43 Occ=2.000000D+00 E=-3.542471D-01
MO Center= -1.2D+00, 1.1D+00, -8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.276032 19 O py 420 0.264863 19 O py
415 0.213983 19 O px 419 0.200707 19 O px
412 0.191434 19 O py 417 -0.180263 19 O pz
421 -0.172715 19 O pz
Vector 44 Occ=2.000000D+00 E=-3.465483D-01
MO Center= 2.3D+00, 6.1D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.251789 18 O pz 359 0.234107 17 O pz
392 -0.227878 18 O pz 363 0.210572 17 O pz
43 0.195999 2 N s 357 -0.192665 17 O px
237 -0.186961 10 N s 361 -0.175212 17 O px
384 -0.173142 18 O pz 386 0.165135 18 O px
Vector 45 Occ=2.000000D+00 E=-3.345335D-01
MO Center= -1.2D+00, -2.0D+00, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210003 4 O pz 67 -0.198908 3 O pz
66 0.190427 3 O py 100 0.188459 4 O pz
71 -0.177241 3 O pz 94 0.177078 4 O px
70 0.173372 3 O py 335 0.161717 16 N s
98 0.159944 4 O px 159 0.155328 6 C s
Vector 46 Occ=2.000000D+00 E=-3.322518D-01
MO Center= -1.3D-01, -5.0D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.187725 18 O px 390 0.180129 18 O px
95 -0.168880 4 O py 126 -0.151519 5 C s
Vector 47 Occ=2.000000D+00 E=-3.223054D-01
MO Center= 1.5D+00, 2.5D-01, 6.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.180826 17 O px 357 0.178205 17 O px
359 0.173560 17 O pz 387 0.170019 18 O py
363 0.167391 17 O pz 358 0.158936 17 O py
Vector 48 Occ=2.000000D+00 E=-3.179052D-01
MO Center= -6.8D-01, -1.4D+00, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.240950 4 O px 66 -0.217455 3 O py
98 0.216567 4 O px 70 -0.209118 3 O py
237 -0.192897 10 N s 90 0.168245 4 O px
Vector 49 Occ=2.000000D+00 E=-3.081222D-01
MO Center= -3.9D-01, -7.3D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215524 1 N pz 13 0.180527 1 N pz
67 -0.171697 3 O pz 335 0.162785 16 N s
236 0.160110 10 N pz 71 -0.154456 3 O pz
Vector 50 Occ=2.000000D+00 E=-2.884495D-01
MO Center= -6.6D-01, 6.5D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.243563 7 N py 182 0.235180 7 N py
185 -0.168537 7 N px 178 0.160804 7 N py
Vector 51 Occ=0.000000D+00 E=-8.639879D-02
MO Center= 2.2D+00, 6.5D-01, 6.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.469359 6 C s 334 0.337757 16 N pz
330 0.287354 16 N pz 332 -0.287873 16 N px
328 -0.242299 16 N px 286 -0.221090 13 C s
363 -0.209712 17 O pz 392 -0.200163 18 O pz
130 -0.191648 5 C s 326 0.190198 16 N pz
Vector 52 Occ=0.000000D+00 E=-7.390444D-02
MO Center= -1.3D+00, -1.9D+00, -1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.598536 5 C s 159 -0.521205 6 C s
43 0.429885 2 N s 237 -0.316567 10 N s
42 -0.310559 2 N pz 38 -0.267918 2 N pz
16 0.261307 1 N py 286 0.236118 13 C s
41 0.233211 2 N py 40 -0.221080 2 N px
Vector 53 Occ=0.000000D+00 E=-3.159865D-02
MO Center= -2.0D+00, 1.9D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.888244 13 C s 159 2.384498 6 C s
441 -0.885233 20 H s 43 -0.783060 2 N s
315 -0.708655 15 H s 207 -0.698825 8 H s
335 -0.682310 16 N s 217 -0.540223 9 H s
305 -0.541256 14 H s 155 0.519433 6 C s
Vector 54 Occ=0.000000D+00 E=-4.879518D-03
MO Center= -3.8D-01, 1.5D+00, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.143248 13 C s 217 -2.128893 9 H s
159 1.768733 6 C s 305 -1.463322 14 H s
256 -1.083391 11 H s 441 0.955961 20 H s
237 -0.884373 10 N s 14 -0.873347 1 N s
132 -0.732247 5 C py 162 0.726394 6 C pz
Vector 55 Occ=0.000000D+00 E=-1.116538D-03
MO Center= 1.8D-01, 1.6D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.303419 6 C s 130 -3.746259 5 C s
315 3.353425 15 H s 286 -3.326590 13 C s
266 1.794004 12 H s 289 1.714613 13 C pz
217 -1.472545 9 H s 207 -1.101201 8 H s
305 -0.947495 14 H s 131 0.874011 5 C px
Vector 56 Occ=0.000000D+00 E= 8.244024D-03
MO Center= 2.1D-01, 9.3D-01, -9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.961427 5 C s 286 -6.049527 13 C s
266 -2.490783 12 H s 315 1.820465 15 H s
305 1.623086 14 H s 14 -1.528332 1 N s
256 -1.497954 11 H s 126 1.424561 5 C s
239 1.107779 10 N py 207 -1.033962 8 H s
Vector 57 Occ=0.000000D+00 E= 1.752852D-02
MO Center= -1.8D+00, 7.3D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.927061 8 H s 159 -1.989261 6 C s
160 1.728161 6 C px 188 -1.650105 7 N s
217 -1.617689 9 H s 161 1.495643 6 C py
130 1.233482 5 C s 335 -0.952782 16 N s
422 0.795232 19 O s 256 -0.772385 11 H s
Vector 58 Occ=0.000000D+00 E= 2.713720D-02
MO Center= 4.0D-01, 7.5D-02, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.155918 6 C s 256 3.553093 11 H s
188 -3.187873 7 N s 217 -2.974895 9 H s
130 -2.852165 5 C s 315 -2.325248 15 H s
305 2.223764 14 H s 266 -2.112968 12 H s
286 -2.084133 13 C s 160 1.807370 6 C px
Vector 59 Occ=0.000000D+00 E= 3.181093D-02
MO Center= -4.0D-01, -7.4D-02, 3.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.088176 13 C s 256 -3.656091 11 H s
207 -3.533957 8 H s 266 3.108633 12 H s
130 -2.694320 5 C s 160 -2.692213 6 C px
131 2.598598 5 C px 288 -2.333353 13 C py
217 2.100395 9 H s 132 -2.065197 5 C py
Vector 60 Occ=0.000000D+00 E= 3.783279D-02
MO Center= 2.4D-01, 1.1D+00, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.856130 5 C s 305 -5.010847 14 H s
266 -4.909085 12 H s 159 -3.844072 6 C s
315 3.811460 15 H s 289 3.470680 13 C pz
286 3.296053 13 C s 256 3.123209 11 H s
132 2.787773 5 C py 237 -2.466897 10 N s
Vector 61 Occ=0.000000D+00 E= 4.099594D-02
MO Center= 8.5D-01, 1.2D+00, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.241619 6 C s 286 -4.349347 13 C s
305 2.669456 14 H s 160 2.249029 6 C px
217 -2.165012 9 H s 207 2.113793 8 H s
289 -2.076798 13 C pz 287 1.962096 13 C px
43 -1.729730 2 N s 256 -1.433880 11 H s
Vector 62 Occ=0.000000D+00 E= 5.359782D-02
MO Center= -5.2D-01, -1.2D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.722990 6 C s 188 -3.863673 7 N s
286 3.270976 13 C s 162 -2.372072 6 C pz
256 -2.127497 11 H s 43 -1.989170 2 N s
160 1.903890 6 C px 14 -1.833566 1 N s
315 -1.317776 15 H s 45 -1.271672 2 N py
Vector 63 Occ=0.000000D+00 E= 6.918804D-02
MO Center= -2.8D-01, 5.4D-01, -7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.308262 6 C s 130 4.469739 5 C s
266 -4.273576 12 H s 188 -3.009795 7 N s
14 -2.920107 1 N s 162 -2.697389 6 C pz
133 -2.399858 5 C pz 132 1.952422 5 C py
217 1.726403 9 H s 72 1.446896 3 O s
Vector 64 Occ=0.000000D+00 E= 7.258787D-02
MO Center= -6.7D-01, 1.5D+00, 7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.045069 10 N s 286 -4.975495 13 C s
217 4.080645 9 H s 130 -4.057550 5 C s
315 -3.623406 15 H s 289 -3.417538 13 C pz
14 3.320044 1 N s 305 3.260657 14 H s
422 2.838559 19 O s 159 -2.313708 6 C s
Vector 65 Occ=0.000000D+00 E= 8.469471D-02
MO Center= -4.7D-01, 3.8D-01, 6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.698496 5 C s 207 -5.076325 8 H s
160 -4.204873 6 C px 237 -4.066129 10 N s
131 -3.846460 5 C px 159 2.832474 6 C s
188 -2.753061 7 N s 287 2.668046 13 C px
256 2.220475 11 H s 266 -2.138605 12 H s
Vector 66 Occ=0.000000D+00 E= 8.898407D-02
MO Center= -4.2D-01, 3.1D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.608769 5 C s 159 -12.796523 6 C s
160 -5.698629 6 C px 43 4.745068 2 N s
207 -4.279680 8 H s 133 3.646433 5 C pz
217 3.378089 9 H s 132 2.382837 5 C py
287 -2.358499 13 C px 14 -2.270062 1 N s
Vector 67 Occ=0.000000D+00 E= 9.075973D-02
MO Center= 7.8D-02, 9.9D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.605230 13 C s 159 8.452370 6 C s
237 -7.041188 10 N s 188 -6.361000 7 N s
315 -6.285714 15 H s 217 -4.784307 9 H s
14 -4.046676 1 N s 160 3.756806 6 C px
289 -3.604825 13 C pz 305 3.061508 14 H s
Vector 68 Occ=0.000000D+00 E= 9.642400D-02
MO Center= 2.0D-01, -5.6D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.630571 5 C s 159 -9.095241 6 C s
335 -7.398217 16 N s 43 -5.080067 2 N s
131 -4.905498 5 C px 256 4.501860 11 H s
207 4.378246 8 H s 237 3.926375 10 N s
132 3.892160 5 C py 305 3.316744 14 H s
Vector 69 Occ=0.000000D+00 E= 9.828418D-02
MO Center= 3.6D-01, 8.2D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.288708 6 C s 266 6.050224 12 H s
188 -5.874294 7 N s 286 -5.443598 13 C s
305 -4.504467 14 H s 288 4.436982 13 C py
160 3.444586 6 C px 237 3.273316 10 N s
335 3.154388 16 N s 217 -2.993333 9 H s
Vector 70 Occ=0.000000D+00 E= 1.024482D-01
MO Center= -3.1D-01, -7.5D-01, -5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.473093 1 N s 188 -4.864392 7 N s
132 4.830706 5 C py 256 4.269855 11 H s
335 -4.194061 16 N s 159 -3.825082 6 C s
45 -3.575444 2 N py 44 -3.348195 2 N px
72 -3.087888 3 O s 266 -2.476452 12 H s
Vector 71 Occ=0.000000D+00 E= 1.051466D-01
MO Center= 4.7D-01, 1.3D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.173860 13 C s 130 -17.627573 5 C s
14 7.218809 1 N s 132 -5.085740 5 C py
315 -4.575185 15 H s 237 4.377407 10 N s
159 -4.150841 6 C s 239 -4.114101 10 N py
288 -3.998822 13 C py 188 -3.550249 7 N s
Vector 72 Occ=0.000000D+00 E= 1.114577D-01
MO Center= -8.0D-01, 1.2D+00, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.399092 6 C s 286 -12.917340 13 C s
237 12.015114 10 N s 130 -11.172292 5 C s
43 -8.258166 2 N s 162 -5.246353 6 C pz
14 4.744447 1 N s 335 -4.696945 16 N s
133 -3.805335 5 C pz 16 -3.780218 1 N py
Vector 73 Occ=0.000000D+00 E= 1.142359D-01
MO Center= -1.3D-01, 7.7D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.492818 6 C s 217 -8.661615 9 H s
14 -5.971939 1 N s 237 5.296792 10 N s
43 5.204438 2 N s 162 4.885932 6 C pz
266 -3.859388 12 H s 131 -3.412548 5 C px
335 -3.128928 16 N s 188 2.909843 7 N s
Vector 74 Occ=0.000000D+00 E= 1.184689D-01
MO Center= 9.0D-01, 2.0D-01, 6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.006683 5 C s 286 -7.698687 13 C s
256 -6.148467 11 H s 159 -4.267991 6 C s
337 3.791659 16 N py 133 3.625868 5 C pz
393 -3.588219 18 O s 43 3.507001 2 N s
305 3.245200 14 H s 207 2.818179 8 H s
Vector 75 Occ=0.000000D+00 E= 1.209077D-01
MO Center= -9.3D-01, 1.8D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 6.568877 8 H s 160 5.778999 6 C px
130 -5.649585 5 C s 217 -4.678472 9 H s
188 -4.636035 7 N s 286 -3.271663 13 C s
315 2.479051 15 H s 72 2.420628 3 O s
189 -2.122378 7 N px 422 1.987441 19 O s
Vector 76 Occ=0.000000D+00 E= 1.225191D-01
MO Center= -1.0D-01, 2.7D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.493219 5 C s 266 -6.113672 12 H s
43 -5.704057 2 N s 286 -4.584820 13 C s
288 4.459648 13 C py 207 4.383061 8 H s
159 -4.280732 6 C s 160 3.692877 6 C px
14 3.473249 1 N s 315 -3.474525 15 H s
Vector 77 Occ=0.000000D+00 E= 1.293887D-01
MO Center= -1.4D-01, 5.7D-01, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.432520 6 C s 130 -12.340612 5 C s
289 -8.405361 13 C pz 160 8.075525 6 C px
237 7.690319 10 N s 315 -7.390316 15 H s
266 7.303976 12 H s 286 -6.226325 13 C s
305 5.998945 14 H s 335 -5.784850 16 N s
Vector 78 Occ=0.000000D+00 E= 1.303997D-01
MO Center= -7.1D-01, -3.2D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.688258 7 N s 315 4.186011 15 H s
266 -4.135420 12 H s 422 -3.753494 19 O s
133 -3.269887 5 C pz 159 -3.271773 6 C s
101 2.852838 4 O s 207 2.849387 8 H s
305 -2.674427 14 H s 289 2.616729 13 C pz
Vector 79 Occ=0.000000D+00 E= 1.370631D-01
MO Center= 1.8D-01, -8.1D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -6.591132 11 H s 159 6.390056 6 C s
305 4.883109 14 H s 131 4.634626 5 C px
188 -4.615953 7 N s 132 -4.374148 5 C py
337 -3.736496 16 N py 126 3.606203 5 C s
239 3.170246 10 N py 364 -3.168641 17 O s
Vector 80 Occ=0.000000D+00 E= 1.419738D-01
MO Center= 4.8D-01, 1.9D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.273619 13 C s 159 -9.602194 6 C s
256 -6.076409 11 H s 132 -4.962559 5 C py
305 -4.551903 14 H s 289 4.523984 13 C pz
72 -4.040444 3 O s 14 3.945136 1 N s
160 -3.854888 6 C px 364 -3.752473 17 O s
Vector 81 Occ=0.000000D+00 E= 1.521698D-01
MO Center= -3.9D-01, 4.5D-01, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.800596 7 N s 159 -9.659412 6 C s
14 9.609989 1 N s 422 -7.676392 19 O s
237 -6.579044 10 N s 335 6.049383 16 N s
266 4.751777 12 H s 337 -4.680573 16 N py
364 -4.284607 17 O s 162 4.254418 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.622683D-01
MO Center= 1.8D-02, 1.1D-03, 4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.253635 2 N s 14 -10.964512 1 N s
159 -9.212349 6 C s 286 7.944082 13 C s
16 6.024365 1 N py 44 6.034501 2 N px
130 -5.052440 5 C s 101 -3.438413 4 O s
72 3.136871 3 O s 45 3.084397 2 N py
Vector 83 Occ=0.000000D+00 E= 1.670868D-01
MO Center= -3.5D-01, -6.0D-01, -8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.062087 2 N s 14 -9.467487 1 N s
46 7.491892 2 N pz 72 -7.122619 3 O s
101 6.797230 4 O s 45 6.258728 2 N py
132 -5.722529 5 C py 16 4.276578 1 N py
130 -4.099647 5 C s 289 -3.598824 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.683827D-01
MO Center= 5.9D-01, 1.1D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.016551 5 C s 159 -15.913031 6 C s
237 -11.793186 10 N s 335 10.339728 16 N s
14 7.266091 1 N s 337 7.050278 16 N py
393 -6.534818 18 O s 43 -5.838827 2 N s
364 5.410300 17 O s 160 -5.338313 6 C px
Vector 85 Occ=0.000000D+00 E= 1.770605D-01
MO Center= -8.7D-01, -3.1D-03, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -12.818687 13 C s 130 12.268912 5 C s
188 10.834146 7 N s 422 -6.709437 19 O s
288 5.676575 13 C py 155 -5.462156 6 C s
190 -4.378597 7 N py 282 -3.476964 13 C s
191 -3.229365 7 N pz 161 3.173444 6 C py
Vector 86 Occ=0.000000D+00 E= 1.780117D-01
MO Center= -3.3D-01, 5.7D-01, -7.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -5.959990 16 N s 43 5.544058 2 N s
286 5.452996 13 C s 159 -5.252913 6 C s
130 4.573495 5 C s 14 -3.463692 1 N s
288 -3.347538 13 C py 155 2.454125 6 C s
188 -2.404402 7 N s 162 2.330463 6 C pz
Vector 87 Occ=0.000000D+00 E= 1.868102D-01
MO Center= 2.0D-01, 3.8D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.834335 10 N s 335 -10.750173 16 N s
188 6.779679 7 N s 286 -5.773061 13 C s
43 5.431953 2 N s 282 -4.777841 13 C s
240 3.398504 10 N pz 161 3.322065 6 C py
131 3.015455 5 C px 14 -2.992931 1 N s
Vector 88 Occ=0.000000D+00 E= 1.933845D-01
MO Center= 4.8D-01, 7.4D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.116050 2 N s 14 -9.818355 1 N s
188 8.837616 7 N s 130 7.853277 5 C s
238 5.923934 10 N px 286 -5.635721 13 C s
237 -4.587979 10 N s 126 4.063465 5 C s
217 -3.716735 9 H s 256 3.712322 11 H s
Vector 89 Occ=0.000000D+00 E= 2.044167D-01
MO Center= 1.1D+00, 4.1D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.351313 6 C s 237 -8.709897 10 N s
188 -7.280043 7 N s 335 6.934804 16 N s
43 -4.993501 2 N s 130 4.149821 5 C s
266 -3.862086 12 H s 286 3.773691 13 C s
337 -3.569195 16 N py 338 -3.481431 16 N pz
Vector 90 Occ=0.000000D+00 E= 2.066549D-01
MO Center= -2.1D-01, 5.1D-01, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.065871 2 N s 286 16.090971 13 C s
130 -13.857998 5 C s 159 -9.538495 6 C s
16 5.377890 1 N py 15 5.036982 1 N px
160 -3.886351 6 C px 288 -3.822211 13 C py
131 3.572854 5 C px 337 -3.438820 16 N py
Vector 91 Occ=0.000000D+00 E= 2.091520D-01
MO Center= 6.0D-02, -6.7D-02, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.713576 5 C px 43 4.644580 2 N s
188 4.164981 7 N s 337 4.026166 16 N py
289 -3.302534 13 C pz 393 -3.248517 18 O s
256 -3.057706 11 H s 364 2.935908 17 O s
315 -2.849520 15 H s 286 -2.784679 13 C s
Vector 92 Occ=0.000000D+00 E= 2.213636D-01
MO Center= -2.5D-01, 1.1D+00, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.569736 16 N s 159 -9.009839 6 C s
286 -8.652970 13 C s 160 -6.573350 6 C px
130 5.086772 5 C s 207 -4.909195 8 H s
188 4.746894 7 N s 43 4.116804 2 N s
337 4.037867 16 N py 14 -3.928035 1 N s
Vector 93 Occ=0.000000D+00 E= 2.226805D-01
MO Center= -2.4D-01, -5.0D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.790719 5 C s 159 7.349220 6 C s
14 -4.787545 1 N s 133 4.455386 5 C pz
15 -4.384178 1 N px 188 -4.363962 7 N s
44 4.334469 2 N px 335 -4.222801 16 N s
162 -3.849960 6 C pz 72 3.707673 3 O s
Vector 94 Occ=0.000000D+00 E= 2.310879D-01
MO Center= -4.5D-01, 2.6D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 5.923359 16 N s 43 5.828945 2 N s
237 -5.136295 10 N s 161 4.920296 6 C py
191 -4.355554 7 N pz 130 -3.746016 5 C s
17 3.607774 1 N pz 287 3.445539 13 C px
131 -3.358876 5 C px 207 -3.178926 8 H s
Vector 95 Occ=0.000000D+00 E= 2.378494D-01
MO Center= -1.4D-01, 3.5D-01, -7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.260486 6 C s 286 -17.584876 13 C s
160 9.675208 6 C px 43 -7.725805 2 N s
130 -6.758861 5 C s 16 -5.522911 1 N py
289 -4.673673 13 C pz 188 -4.612289 7 N s
162 -4.517066 6 C pz 131 4.414115 5 C px
Vector 96 Occ=0.000000D+00 E= 2.399208D-01
MO Center= -5.5D-02, 8.3D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.432141 6 C s 335 -6.999229 16 N s
130 -6.950579 5 C s 132 -6.237937 5 C py
239 -4.176736 10 N py 237 3.769991 10 N s
238 3.438448 10 N px 288 -3.362953 13 C py
191 -3.170179 7 N pz 189 2.907334 7 N px
Vector 97 Occ=0.000000D+00 E= 2.437137D-01
MO Center= -2.3D-01, -6.9D-02, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.284721 5 C s 159 -13.624705 6 C s
335 -11.214954 16 N s 14 -8.605667 1 N s
132 6.102594 5 C py 131 -5.392659 5 C px
207 4.372129 8 H s 162 4.262515 6 C pz
133 4.045722 5 C pz 240 3.669068 10 N pz
Vector 98 Occ=0.000000D+00 E= 2.523751D-01
MO Center= -1.3D-01, 2.3D-01, 6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.625862 6 C s 130 -27.328092 5 C s
160 8.363820 6 C px 217 -6.963515 9 H s
14 -6.919346 1 N s 188 -6.276633 7 N s
15 5.989043 1 N px 132 -5.591994 5 C py
155 4.986568 6 C s 17 -4.194764 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.589084D-01
MO Center= -2.4D-01, -2.9D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.661435 16 N s 188 -8.740494 7 N s
190 6.565516 7 N py 43 6.385396 2 N s
159 -5.966868 6 C s 422 5.991269 19 O s
238 -5.766858 10 N px 16 5.624874 1 N py
286 -4.529092 13 C s 160 -3.712417 6 C px
Vector 100 Occ=0.000000D+00 E= 2.621169D-01
MO Center= 1.4D-01, 6.2D-01, -3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.715732 13 C s 130 -21.088870 5 C s
159 -12.384319 6 C s 14 11.360312 1 N s
335 -11.185851 16 N s 188 -7.836837 7 N s
288 -6.364902 13 C py 238 5.802193 10 N px
132 -5.106370 5 C py 16 4.829209 1 N py
Vector 101 Occ=0.000000D+00 E= 2.645472D-01
MO Center= 3.3D-01, 1.0D-02, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.890020 13 C s 159 -15.312169 6 C s
160 -7.330312 6 C px 288 -7.246158 13 C py
335 -6.007950 16 N s 130 5.856442 5 C s
337 -5.586691 16 N py 289 5.475783 13 C pz
161 -4.736557 6 C py 207 -4.513514 8 H s
Vector 102 Occ=0.000000D+00 E= 2.684062D-01
MO Center= 6.2D-01, 6.9D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.165554 13 C s 237 -14.730959 10 N s
159 -9.070284 6 C s 14 8.752229 1 N s
335 7.911151 16 N s 43 -6.706501 2 N s
289 5.401818 13 C pz 160 -4.975488 6 C px
16 -4.308761 1 N py 288 -4.245177 13 C py
Vector 103 Occ=0.000000D+00 E= 2.801506D-01
MO Center= 2.3D-01, 1.4D-02, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -5.909359 10 N s 130 5.436731 5 C s
43 -4.833154 2 N s 335 -4.156799 16 N s
159 3.894771 6 C s 14 3.267673 1 N s
238 3.223938 10 N px 160 -2.938370 6 C px
207 -2.778413 8 H s 239 2.776833 10 N py
Vector 104 Occ=0.000000D+00 E= 2.821929D-01
MO Center= 7.0D-01, 2.0D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -19.473097 10 N s 130 19.270616 5 C s
335 15.458628 16 N s 133 7.251194 5 C pz
289 -6.789084 13 C pz 160 -6.072489 6 C px
337 5.020997 16 N py 336 -4.925086 16 N px
315 -4.777086 15 H s 393 -4.795571 18 O s
Vector 105 Occ=0.000000D+00 E= 2.833820D-01
MO Center= -1.6D-01, 5.7D-01, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 12.397109 16 N s 286 12.016187 13 C s
191 8.310774 7 N pz 237 -7.640734 10 N s
14 -7.512953 1 N s 289 -6.731185 13 C pz
159 -6.210517 6 C s 422 6.174574 19 O s
315 -5.840225 15 H s 130 -4.653861 5 C s
Vector 106 Occ=0.000000D+00 E= 2.945559D-01
MO Center= -7.5D-02, 3.9D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -19.566942 16 N s 286 19.249389 13 C s
43 -11.793179 2 N s 130 9.647379 5 C s
188 -7.751158 7 N s 16 -7.666644 1 N py
237 7.024582 10 N s 240 6.931432 10 N pz
239 -6.604386 10 N py 131 -6.033262 5 C px
Vector 107 Occ=0.000000D+00 E= 2.956280D-01
MO Center= -5.8D-01, -7.6D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.308397 2 N s 14 -22.189131 1 N s
130 -20.277896 5 C s 237 12.193242 10 N s
286 11.031949 13 C s 132 -8.100592 5 C py
335 -8.056633 16 N s 101 -7.308342 4 O s
44 6.809823 2 N px 16 6.340090 1 N py
Vector 108 Occ=0.000000D+00 E= 3.011324D-01
MO Center= -1.5D-01, 1.2D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 31.403855 16 N s 237 -28.485040 10 N s
159 -15.983027 6 C s 43 15.341968 2 N s
286 11.576051 13 C s 188 11.009844 7 N s
240 -8.967612 10 N pz 162 6.507140 6 C pz
207 6.263806 8 H s 338 -6.150102 16 N pz
Vector 109 Occ=0.000000D+00 E= 3.085002D-01
MO Center= 4.3D-01, 6.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.660566 7 N s 159 -15.596028 6 C s
43 -14.746268 2 N s 14 13.222361 1 N s
237 11.582777 10 N s 239 -8.899313 10 N py
337 7.945609 16 N py 130 -7.684255 5 C s
16 -6.215843 1 N py 155 -4.889891 6 C s
Vector 110 Occ=0.000000D+00 E= 3.129713D-01
MO Center= -2.1D-02, -2.9D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.076317 2 N s 335 -25.374985 16 N s
14 -21.502864 1 N s 130 20.031867 5 C s
16 9.336621 1 N py 237 7.429837 10 N s
286 -7.318437 13 C s 45 7.130083 2 N py
46 6.811945 2 N pz 72 -6.378127 3 O s
Vector 111 Occ=0.000000D+00 E= 3.163670D-01
MO Center= -8.2D-02, -8.5D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.372825 2 N s 14 -11.701302 1 N s
15 10.637757 1 N px 132 9.569174 5 C py
256 9.597379 11 H s 131 -8.761715 5 C px
160 -8.244658 6 C px 266 -7.586727 12 H s
130 6.807095 5 C s 188 6.699827 7 N s
Vector 112 Occ=0.000000D+00 E= 3.181701D-01
MO Center= 5.5D-01, 3.3D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.522240 2 N s 266 7.501823 12 H s
133 6.736511 5 C pz 289 6.356722 13 C pz
14 -5.891379 1 N s 16 5.276725 1 N py
72 -4.354350 3 O s 315 4.141970 15 H s
126 -4.062644 5 C s 131 4.011379 5 C px
Vector 113 Occ=0.000000D+00 E= 3.229531D-01
MO Center= 3.5D-01, -8.6D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 23.842738 16 N s 237 -17.209761 10 N s
43 16.788408 2 N s 14 -9.936270 1 N s
286 -7.200405 13 C s 336 -6.602323 16 N px
188 6.392266 7 N s 45 6.340744 2 N py
44 6.031905 2 N px 133 -5.554173 5 C pz
Vector 114 Occ=0.000000D+00 E= 3.302609D-01
MO Center= 4.0D-01, -5.6D-02, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 11.220400 16 N s 237 -9.849883 10 N s
43 -9.305609 2 N s 289 8.386259 13 C pz
240 -7.239593 10 N pz 14 7.049785 1 N s
315 6.075038 15 H s 131 -6.032991 5 C px
17 -4.736309 1 N pz 265 -4.733917 12 H s
Vector 115 Occ=0.000000D+00 E= 3.332714D-01
MO Center= 2.9D-01, -2.9D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.910747 16 N s 43 13.261579 2 N s
159 -13.290794 6 C s 14 -9.450641 1 N s
237 -8.483646 10 N s 160 -8.103342 6 C px
238 -6.948766 10 N px 289 6.080817 13 C pz
393 -5.620774 18 O s 16 5.290380 1 N py
Vector 116 Occ=0.000000D+00 E= 3.396579D-01
MO Center= 4.6D-02, -4.0D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.449008 1 N s 43 -16.593415 2 N s
188 -15.734550 7 N s 335 10.742588 16 N s
422 10.599528 19 O s 130 5.469385 5 C s
191 5.428883 7 N pz 286 -5.068336 13 C s
17 -4.999477 1 N pz 45 -4.991965 2 N py
Vector 117 Occ=0.000000D+00 E= 3.417426D-01
MO Center= -2.5D-01, 1.0D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.707606 13 C s 338 -5.641186 16 N pz
422 -5.525157 19 O s 130 -4.979527 5 C s
16 -4.813024 1 N py 132 -4.718921 5 C py
440 4.675213 20 H s 335 4.542344 16 N s
155 4.303028 6 C s 424 -4.130063 19 O py
Vector 118 Occ=0.000000D+00 E= 3.473026D-01
MO Center= 1.3D-01, 3.8D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.203994 6 C s 188 -18.686049 7 N s
286 7.770519 13 C s 335 7.735906 16 N s
43 7.413532 2 N s 16 7.032249 1 N py
14 -6.978698 1 N s 130 -6.744264 5 C s
162 -5.858819 6 C pz 237 -5.603158 10 N s
Vector 119 Occ=0.000000D+00 E= 3.509049D-01
MO Center= -4.7D-01, -9.7D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.901590 2 N s 159 -10.828637 6 C s
16 9.290326 1 N py 101 -7.751511 4 O s
337 6.617049 16 N py 393 -5.172046 18 O s
17 4.717867 1 N pz 162 4.645944 6 C pz
44 4.195159 2 N px 237 -4.136404 10 N s
Vector 120 Occ=0.000000D+00 E= 3.579689D-01
MO Center= -6.7D-01, -4.9D-01, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.974090 5 C s 159 -20.528170 6 C s
188 20.209159 7 N s 43 19.005067 2 N s
237 -12.260957 10 N s 286 -8.739745 13 C s
72 -8.422466 3 O s 126 8.055401 5 C s
14 -7.622637 1 N s 289 7.608066 13 C pz
Vector 121 Occ=0.000000D+00 E= 3.645075D-01
MO Center= 7.1D-01, 1.1D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.502436 5 C s 237 -10.725210 10 N s
43 -8.640000 2 N s 159 -7.802478 6 C s
14 6.726114 1 N s 364 6.022432 17 O s
393 5.514973 18 O s 217 5.331290 9 H s
15 -5.291718 1 N px 155 -5.205596 6 C s
Vector 122 Occ=0.000000D+00 E= 3.723041D-01
MO Center= 5.8D-01, 6.4D-02, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 24.346291 10 N s 335 -20.121763 16 N s
130 14.886909 5 C s 43 -14.287693 2 N s
188 -13.599929 7 N s 338 9.522208 16 N pz
336 7.782772 16 N px 159 6.501594 6 C s
240 6.440991 10 N pz 393 -5.949316 18 O s
Vector 123 Occ=0.000000D+00 E= 3.798955D-01
MO Center= 7.7D-02, 5.8D-01, 1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.982123 7 N s 14 -15.462744 1 N s
237 15.321893 10 N s 335 -13.898681 16 N s
422 -10.692292 19 O s 282 -9.733087 13 C s
43 7.842960 2 N s 191 -7.266276 7 N pz
336 7.038078 16 N px 190 -6.971921 7 N py
Vector 124 Occ=0.000000D+00 E= 3.910815D-01
MO Center= 7.5D-02, -1.0D+00, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.948125 1 N s 43 -27.237000 2 N s
130 -19.598978 5 C s 286 15.048786 13 C s
16 -13.718473 1 N py 335 12.132779 16 N s
364 -11.307730 17 O s 45 -11.247411 2 N py
237 8.848541 10 N s 15 -8.553823 1 N px
Vector 125 Occ=0.000000D+00 E= 4.034046D-01
MO Center= -2.1D-01, -6.7D-01, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 13.273896 10 N s 101 -13.152704 4 O s
43 12.434765 2 N s 14 -11.141424 1 N s
159 10.654497 6 C s 335 -8.236035 16 N s
44 8.064982 2 N px 46 -7.046177 2 N pz
188 -6.316721 7 N s 240 5.546873 10 N pz
Vector 126 Occ=0.000000D+00 E= 4.081956D-01
MO Center= 6.4D-02, -3.8D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.610407 2 N s 159 -19.667528 6 C s
286 16.409006 13 C s 130 -10.732988 5 C s
188 8.029102 7 N s 155 -7.868048 6 C s
14 -7.628770 1 N s 17 7.460190 1 N pz
422 -6.823453 19 O s 237 6.639801 10 N s
Vector 127 Occ=0.000000D+00 E= 4.212669D-01
MO Center= 3.9D-01, -4.2D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.052689 2 N s 237 -26.382216 10 N s
335 21.486248 16 N s 14 -16.787246 1 N s
15 10.047952 1 N px 45 9.174619 2 N py
422 -8.379582 19 O s 16 8.067688 1 N py
336 -7.509326 16 N px 240 -7.223702 10 N pz
Vector 128 Occ=0.000000D+00 E= 4.233328D-01
MO Center= -6.4D-01, 2.0D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.937965 2 N s 14 28.155611 1 N s
335 22.300685 16 N s 422 -17.970677 19 O s
188 16.576739 7 N s 237 -15.572520 10 N s
130 15.036292 5 C s 286 -13.588309 13 C s
15 -12.335319 1 N px 16 -10.054892 1 N py
Vector 129 Occ=0.000000D+00 E= 4.365705D-01
MO Center= -1.1D-01, 8.0D-02, 6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -32.556810 16 N s 188 29.688683 7 N s
422 -21.845570 19 O s 364 12.120772 17 O s
238 10.539148 10 N px 14 8.538789 1 N s
72 8.358244 3 O s 190 -8.184786 7 N py
155 -7.860841 6 C s 338 7.492267 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.539717D-01
MO Center= 3.1D-01, 9.6D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 10.876749 18 O s 422 -10.066853 19 O s
364 -9.547583 17 O s 337 -8.814990 16 N py
159 8.648149 6 C s 188 8.550101 7 N s
282 -7.744327 13 C s 286 -7.398240 13 C s
184 5.346748 7 N s 43 -5.009518 2 N s
Vector 131 Occ=0.000000D+00 E= 4.692124D-01
MO Center= -6.0D-01, -6.8D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.137951 3 O s 101 -15.740758 4 O s
188 -14.376172 7 N s 422 11.571465 19 O s
44 11.036347 2 N px 46 -10.818931 2 N pz
335 9.821246 16 N s 393 -8.852874 18 O s
130 8.708035 5 C s 237 -8.741152 10 N s
Vector 132 Occ=0.000000D+00 E= 4.747197D-01
MO Center= 7.1D-01, -3.4D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 16.763216 17 O s 393 -16.589551 18 O s
337 15.473689 16 N py 101 12.746498 4 O s
72 -11.448620 3 O s 286 -10.047492 13 C s
130 8.697108 5 C s 44 -7.082542 2 N px
46 6.799179 2 N pz 188 -4.400772 7 N s
Vector 133 Occ=0.000000D+00 E= 4.965684D-01
MO Center= -6.8D-02, 5.7D-01, -7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.968076 16 N s 286 -12.119266 13 C s
422 7.751697 19 O s 43 7.586877 2 N s
237 -7.486174 10 N s 282 -5.659536 13 C s
364 -5.350817 17 O s 240 -5.064046 10 N pz
16 4.852371 1 N py 101 -4.806668 4 O s
Vector 134 Occ=0.000000D+00 E= 5.050240D-01
MO Center= -3.9D-01, 5.0D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.723682 6 C s 155 14.765737 6 C s
188 -9.535415 7 N s 130 -7.570853 5 C s
10 -6.320323 1 N s 132 -5.475925 5 C py
422 5.484463 19 O s 126 5.421645 5 C s
286 -4.937705 13 C s 184 -4.767852 7 N s
center of mass
--------------
x = 0.06382883 y = -0.06932067 z = 0.00950747
moments of inertia (a.u.)
------------------
1924.271057110975 -630.125442302457 -404.358437000269
-630.125442302457 2318.422137874888 -128.007207139499
-404.358437000269 -128.007207139499 3430.010789550330
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.712782 -2.051133 -2.051133 3.389485
1 0 1 0 1.714629 1.559104 1.559104 -1.403578
1 0 0 1 -0.432416 0.117352 0.117352 -0.667121
2 2 0 0 -62.343895 -521.834234 -521.834234 981.324572
2 1 1 0 -7.978149 -157.502093 -157.502093 307.026038
2 1 0 1 -3.706640 -101.654522 -101.654522 199.602403
2 0 2 0 -60.766125 -425.784784 -425.784784 790.803443
2 0 1 1 -3.240017 -32.558709 -32.558709 61.877400
2 0 0 2 -55.591425 -139.280810 -139.280810 222.970195
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.949441 -1.572330 0.380244 0.000341 0.000174 -0.000119
2 N -2.433823 -3.609885 -0.330320 -0.000101 0.000110 -0.000800
3 O -4.433962 -3.922965 0.787371 -0.000326 0.000009 0.000347
4 O -1.547456 -4.988013 -1.965806 0.000219 -0.000036 0.000257
5 C 1.122488 -0.972195 -1.398550 0.000029 0.000305 0.000497
6 C -2.239538 0.609617 1.535172 -0.000060 -0.000111 0.000604
7 N -2.087723 2.843630 -0.052888 -0.000405 -0.000201 -0.000220
8 H -4.189280 0.085402 1.870485 -0.000054 -0.000029 0.000131
9 H -1.347730 1.071769 3.332943 -0.000149 0.000060 0.000019
10 N 2.251807 1.396221 -0.644300 -0.000031 0.000115 -0.000626
11 H 2.523003 -2.458675 -1.379063 0.000140 -0.000080 -0.000200
12 H 0.379585 -0.737615 -3.303358 -0.000041 0.000078 -0.000049
13 C 0.528001 3.591683 -0.503351 -0.000050 -0.000351 -0.000195
14 H 1.173550 4.780511 1.036790 -0.000050 -0.000032 0.000012
15 H 0.591121 4.648757 -2.261064 -0.000044 0.000092 -0.000130
16 N 4.179813 1.264503 1.191293 -0.000480 0.000070 -0.000224
17 O 5.115246 -0.801423 1.598437 0.000463 -0.000620 0.000425
18 O 4.827406 3.266306 2.144705 0.000263 0.000241 0.000196
19 O -3.237903 2.231841 -2.449886 0.000356 0.000423 -0.000100
20 H -4.717548 3.290698 -2.490244 -0.000020 -0.000216 0.000173
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.48 | 507.96 |
----------------------------------------
| WALL | 0.47 | 507.68 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -768.36780134 -1.1D-05 0.00082 0.00014 0.00769 0.02206 33250.0
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 1.38599 0.00011
2 Stretch 1 5 1.47954 0.00006
3 Stretch 1 6 1.47403 0.00001
4 Stretch 2 3 1.22374 0.00045
5 Stretch 2 4 1.22510 -0.00008
6 Stretch 5 10 1.44473 -0.00032
7 Stretch 5 11 1.08080 0.00015
8 Stretch 5 12 1.08903 0.00007
9 Stretch 6 7 1.45267 0.00012
10 Stretch 6 8 1.08303 0.00008
11 Stretch 6 9 1.08976 -0.00003
12 Stretch 7 13 1.45927 0.00009
13 Stretch 7 19 1.44367 -0.00026
14 Stretch 10 13 1.47899 0.00008
15 Stretch 10 16 1.41043 0.00047
16 Stretch 13 14 1.08476 -0.00003
17 Stretch 13 15 1.08590 0.00016
18 Stretch 16 17 1.21927 0.00082
19 Stretch 16 18 1.22234 0.00036
20 Stretch 19 20 0.96307 -0.00011
21 Bend 1 2 3 117.67027 -0.00006
22 Bend 1 2 4 115.96130 -0.00006
23 Bend 1 5 10 108.48038 0.00012
24 Bend 1 5 11 110.23442 0.00002
25 Bend 1 5 12 110.23168 -0.00004
26 Bend 1 6 7 111.83899 -0.00027
27 Bend 1 6 8 107.96960 0.00010
28 Bend 1 6 9 109.70508 0.00010
29 Bend 2 1 5 114.47965 -0.00002
30 Bend 2 1 6 117.34712 -0.00012
31 Bend 3 2 4 126.29826 0.00011
32 Bend 5 1 6 116.03144 0.00013
33 Bend 5 10 13 116.12024 -0.00009
34 Bend 5 10 16 116.52656 -0.00004
35 Bend 6 7 13 111.57474 0.00000
36 Bend 6 7 19 107.60579 0.00018
37 Bend 7 6 8 110.84908 0.00006
38 Bend 7 6 9 107.36381 0.00009
39 Bend 7 13 10 112.34500 0.00005
40 Bend 7 13 14 109.46931 -0.00005
41 Bend 7 13 15 107.98898 -0.00001
42 Bend 7 19 20 103.40187 -0.00007
43 Bend 8 6 9 109.08724 -0.00007
44 Bend 10 5 11 110.18766 -0.00004
45 Bend 10 5 12 107.82714 -0.00006
46 Bend 10 13 14 107.41078 0.00001
47 Bend 10 13 15 110.02797 -0.00002
48 Bend 10 16 17 117.36669 0.00019
49 Bend 10 16 18 116.37430 0.00001
50 Bend 11 5 12 109.83586 -0.00001
51 Bend 13 7 19 108.49431 -0.00020
52 Bend 13 10 16 116.75902 0.00011
53 Bend 14 13 15 109.58004 0.00001
54 Bend 17 16 18 126.17727 -0.00020
55 Torsion 1 5 10 13 -57.29730 0.00000
56 Torsion 1 5 10 16 86.33287 0.00001
57 Torsion 1 6 7 13 -60.01974 0.00008
58 Torsion 1 6 7 19 58.88466 -0.00005
59 Torsion 2 1 5 10 171.15495 -0.00002
60 Torsion 2 1 5 11 -68.11546 0.00001
61 Torsion 2 1 5 12 53.30264 -0.00001
62 Torsion 2 1 6 7 -114.09553 0.00006
63 Torsion 2 1 6 8 8.11742 0.00003
64 Torsion 2 1 6 9 126.88913 0.00006
65 Torsion 3 2 1 5 -166.90829 -0.00007
66 Torsion 3 2 1 6 -25.79811 -0.00002
67 Torsion 4 2 1 5 15.94410 0.00014
68 Torsion 4 2 1 6 157.05428 0.00019
69 Torsion 5 1 6 7 26.41782 0.00005
70 Torsion 5 1 6 8 148.63076 0.00002
71 Torsion 5 1 6 9 -92.59753 0.00005
72 Torsion 5 10 13 7 25.43832 0.00001
73 Torsion 5 10 13 14 145.87350 -0.00002
74 Torsion 5 10 13 15 -94.90867 -0.00000
75 Torsion 5 10 16 17 15.31297 -0.00002
76 Torsion 5 10 16 18 -167.76926 -0.00000
77 Torsion 6 1 5 10 29.51628 0.00002
78 Torsion 6 1 5 11 150.24586 0.00006
79 Torsion 6 1 5 12 -88.33603 0.00004
80 Torsion 6 7 13 10 33.67493 0.00008
81 Torsion 6 7 13 14 -85.56347 0.00006
82 Torsion 6 7 13 15 155.19411 0.00008
83 Torsion 6 7 19 20 113.60247 -0.00011
84 Torsion 7 13 10 16 -118.10584 0.00006
85 Torsion 8 6 7 13 179.43088 0.00010
86 Torsion 8 6 7 19 -61.66472 -0.00003
87 Torsion 9 6 7 13 60.37169 0.00010
88 Torsion 9 6 7 19 179.27609 -0.00003
89 Torsion 10 13 7 19 -84.69925 -0.00002
90 Torsion 11 5 10 13 -178.05584 -0.00008
91 Torsion 11 5 10 16 -34.42566 -0.00007
92 Torsion 12 5 10 13 62.07544 -0.00001
93 Torsion 12 5 10 16 -154.29438 0.00000
94 Torsion 13 7 19 20 -125.53797 -0.00011
95 Torsion 13 10 16 17 158.70821 -0.00009
96 Torsion 13 10 16 18 -24.37403 -0.00007
97 Torsion 14 13 7 19 156.06235 -0.00004
98 Torsion 14 13 10 16 2.32935 0.00003
99 Torsion 15 13 7 19 36.81993 -0.00002
100 Torsion 15 13 10 16 121.54717 0.00005
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 33250.4
Time prior to 1st pass: 33250.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3677082872 -1.69D+03 1.00D-04 6.11D-04 33441.6
d= 0,ls=0.0,diis 2 -768.3678120654 -1.04D-04 2.19D-05 1.14D-05 33632.8
d= 0,ls=0.0,diis 3 -768.3678114352 6.30D-07 1.05D-05 2.66D-05 33824.0
d= 0,ls=0.0,diis 4 -768.3678136394 -2.20D-06 8.36D-06 3.25D-06 34015.2
d= 0,ls=0.0,diis 5 -768.3678139156 -2.76D-07 4.50D-06 3.94D-07 34206.5
Total DFT energy = -768.367813915606
One electron energy = -2874.068122834867
Coulomb energy = 1283.024821980259
Exchange-Corr. energy = -96.326217896074
Nuclear repulsion energy = 919.001704835076
Numeric. integr. density = 100.000059148906
Total iterative time = 956.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028241D+01
MO Center= -1.2D+00, 3.2D-01, 8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452771 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277626D+00
MO Center= 2.3D+00, 6.5D-01, 7.4D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404521 16 N s 356 0.253258 17 O s
385 0.250810 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265856D+00
MO Center= -1.4D+00, -2.0D+00, -2.1D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407311 2 N s 64 0.248343 3 O s
93 0.248964 4 O s
Vector 16 Occ=2.000000D+00 E=-1.122363D+00
MO Center= -1.4D+00, 1.2D+00, -7.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422787 19 O s 180 0.288030 7 N s
418 0.282954 19 O s
Vector 17 Occ=2.000000D+00 E=-1.097146D+00
MO Center= 2.5D+00, 6.7D-01, 8.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353009 18 O s 356 0.349093 17 O s
389 -0.251875 18 O s 360 0.250105 17 O s
329 -0.214846 16 N py 325 -0.152274 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083892D+00
MO Center= -1.5D+00, -2.2D+00, -2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.355045 3 O s 93 -0.346026 4 O s
68 0.255617 3 O s 97 -0.250316 4 O s
36 -0.154195 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035650D+00
MO Center= 2.2D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.308045 10 N s 6 0.243425 1 N s
414 -0.187712 19 O s 122 0.163390 5 C s
233 0.152798 10 N s
Vector 20 Occ=2.000000D+00 E=-9.814881D-01
MO Center= 5.9D-02, -3.0D-01, 4.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.349327 1 N s 229 -0.292964 10 N s
Vector 21 Occ=2.000000D+00 E=-9.117212D-01
MO Center= -8.0D-01, 1.0D+00, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335699 7 N s 414 -0.258483 19 O s
418 -0.197952 19 O s 151 0.169320 6 C s
278 0.166879 13 C s 184 0.156765 7 N s
Vector 22 Occ=2.000000D+00 E=-7.916478D-01
MO Center= 7.1D-01, -7.6D-02, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.330925 5 C s 327 -0.189711 16 N s
Vector 23 Occ=2.000000D+00 E=-7.865907D-01
MO Center= -3.8D-01, 4.9D-01, 7.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.308853 13 C s 151 -0.278697 6 C s
35 0.151821 2 N s
Vector 24 Occ=2.000000D+00 E=-7.149694D-01
MO Center= -1.8D-01, 5.3D-01, -7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261215 7 N s 151 -0.182367 6 C s
278 -0.176524 13 C s
Vector 25 Occ=2.000000D+00 E=-6.611875D-01
MO Center= 1.8D-02, -6.5D-02, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207571 2 N s 229 0.187330 10 N s
6 -0.181649 1 N s 327 -0.173845 16 N s
64 -0.155741 3 O s
Vector 26 Occ=2.000000D+00 E=-6.175417D-01
MO Center= -3.5D-01, 6.3D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.154967 5 C s
Vector 27 Occ=2.000000D+00 E=-6.032603D-01
MO Center= 7.7D-01, 1.2D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.157856 16 N px
Vector 28 Occ=2.000000D+00 E=-6.007142D-01
MO Center= 9.7D-01, -1.3D-02, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.200955 17 O s 389 0.195939 18 O s
356 0.187528 17 O s 327 -0.177111 16 N s
385 0.174154 18 O s 330 -0.159282 16 N pz
35 -0.153982 2 N s 97 0.153659 4 O s
Vector 29 Occ=2.000000D+00 E=-5.852569D-01
MO Center= -1.2D-01, -1.2D-01, 2.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.139940 1 N pz
Vector 30 Occ=2.000000D+00 E=-5.792572D-01
MO Center= -2.9D-01, -1.1D+00, 1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.166931 3 O s 97 0.166192 4 O s
330 0.159285 16 N pz 93 0.156922 4 O s
36 0.155651 2 N px
Vector 31 Occ=2.000000D+00 E=-5.690650D-01
MO Center= 5.8D-01, -1.1D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.153345 16 N px
Vector 32 Occ=2.000000D+00 E=-5.573990D-01
MO Center= -1.5D-01, 1.8D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.139212 2 N py 237 0.129193 10 N s
415 -0.127154 19 O px
Vector 33 Occ=2.000000D+00 E=-5.418193D-01
MO Center= 5.0D-01, -4.7D-01, 2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.185087 17 O s 329 0.176536 16 N py
389 -0.169674 18 O s 97 0.167437 4 O s
Vector 34 Occ=2.000000D+00 E=-5.280154D-01
MO Center= -3.6D-01, -6.1D-01, 9.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.173864 3 O s 38 0.164639 2 N pz
97 0.160851 4 O s 65 0.155814 3 O px
Vector 35 Occ=2.000000D+00 E=-5.112989D-01
MO Center= -8.3D-01, 8.1D-01, -6.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.182083 19 O s 414 0.158126 19 O s
181 0.152358 7 N px
Vector 36 Occ=2.000000D+00 E=-4.875782D-01
MO Center= -5.7D-01, -1.4D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177026 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.745337D-01
MO Center= -3.6D-03, 6.4D-01, -5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164738 19 O py 123 0.153121 5 C px
Vector 38 Occ=2.000000D+00 E=-4.611031D-01
MO Center= -1.4D-01, 1.3D+00, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.199335 13 C pz 313 -0.172898 15 H s
285 0.152651 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.556275D-01
MO Center= 2.1D-01, 4.2D-02, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.166251 5 C py 254 0.164305 11 H s
123 0.151365 5 C px
Vector 40 Occ=2.000000D+00 E=-4.452226D-01
MO Center= -8.0D-01, 5.5D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.209471 6 C px 205 -0.183237 8 H s
156 0.164003 6 C px
Vector 41 Occ=2.000000D+00 E=-3.750701D-01
MO Center= 5.2D-01, 8.7D-02, 8.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.166707 10 N s 359 0.167487 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.579815D-01
MO Center= 8.3D-01, -4.0D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.219082 10 N s 14 -0.175001 1 N s
386 0.169006 18 O px 357 0.161895 17 O px
390 0.153524 18 O px
Vector 43 Occ=2.000000D+00 E=-3.542278D-01
MO Center= -1.2D+00, 1.1D+00, -8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.274337 19 O py 420 0.263185 19 O py
415 0.217221 19 O px 419 0.203716 19 O px
412 0.190250 19 O py 417 -0.180202 19 O pz
421 -0.172646 19 O pz 411 0.150639 19 O px
Vector 44 Occ=2.000000D+00 E=-3.465285D-01
MO Center= 2.3D+00, 6.2D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.252634 18 O pz 359 0.235564 17 O pz
392 -0.228666 18 O pz 363 0.211897 17 O pz
43 0.194367 2 N s 357 -0.190996 17 O px
237 -0.186979 10 N s 361 -0.173587 17 O px
384 -0.173717 18 O pz 386 0.163774 18 O px
Vector 45 Occ=2.000000D+00 E=-3.344962D-01
MO Center= -1.2D+00, -2.0D+00, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209585 4 O pz 67 -0.198438 3 O pz
66 0.191061 3 O py 100 0.188082 4 O pz
71 -0.176802 3 O pz 94 0.177328 4 O px
70 0.173910 3 O py 335 0.162152 16 N s
98 0.160193 4 O px 159 0.155570 6 C s
Vector 46 Occ=2.000000D+00 E=-3.322361D-01
MO Center= -1.2D-01, -5.1D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.187726 18 O px 390 0.180145 18 O px
95 -0.168643 4 O py 126 -0.151308 5 C s
Vector 47 Occ=2.000000D+00 E=-3.222368D-01
MO Center= 1.5D+00, 2.5D-01, 5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.182644 17 O px 357 0.180138 17 O px
359 0.171992 17 O pz 387 0.169499 18 O py
363 0.165790 17 O pz 358 0.158876 17 O py
Vector 48 Occ=2.000000D+00 E=-3.179057D-01
MO Center= -6.8D-01, -1.4D+00, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.240462 4 O px 66 -0.216911 3 O py
98 0.216126 4 O px 70 -0.208627 3 O py
237 -0.190755 10 N s 90 0.167907 4 O px
Vector 49 Occ=2.000000D+00 E=-3.079718D-01
MO Center= -4.0D-01, -7.3D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215748 1 N pz 13 0.180707 1 N pz
67 -0.171421 3 O pz 335 0.163428 16 N s
236 0.159929 10 N pz 71 -0.154182 3 O pz
237 -0.150990 10 N s
Vector 50 Occ=2.000000D+00 E=-2.885334D-01
MO Center= -6.6D-01, 6.5D-01, -5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.243477 7 N py 182 0.234735 7 N py
185 -0.168547 7 N px 178 0.160516 7 N py
Vector 51 Occ=0.000000D+00 E=-8.621526D-02
MO Center= 2.2D+00, 6.5D-01, 6.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.471417 6 C s 334 0.339085 16 N pz
330 0.288389 16 N pz 332 -0.286031 16 N px
328 -0.240730 16 N px 286 -0.218328 13 C s
363 -0.210311 17 O pz 392 -0.201092 18 O pz
130 -0.195474 5 C s 326 0.190894 16 N pz
Vector 52 Occ=0.000000D+00 E=-7.384297D-02
MO Center= -1.3D+00, -1.9D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.599685 5 C s 159 -0.518728 6 C s
43 0.426244 2 N s 237 -0.316409 10 N s
42 -0.310394 2 N pz 38 -0.267832 2 N pz
16 0.261968 1 N py 41 0.232190 2 N py
286 0.233024 13 C s 40 -0.222376 2 N px
Vector 53 Occ=0.000000D+00 E=-3.168902D-02
MO Center= -2.0D+00, 1.9D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.893804 13 C s 159 2.378526 6 C s
441 -0.884228 20 H s 43 -0.785453 2 N s
315 -0.714813 15 H s 207 -0.691435 8 H s
335 -0.677357 16 N s 217 -0.543768 9 H s
305 -0.540637 14 H s 155 0.518592 6 C s
Vector 54 Occ=0.000000D+00 E=-4.900896D-03
MO Center= -3.9D-01, 1.5D+00, 5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.109984 13 C s 217 -2.144649 9 H s
159 1.825525 6 C s 305 -1.471947 14 H s
256 -1.075849 11 H s 441 0.955823 20 H s
14 -0.882398 1 N s 237 -0.880976 10 N s
132 -0.729384 5 C py 160 0.724665 6 C px
Vector 55 Occ=0.000000D+00 E=-1.098179D-03
MO Center= 1.8D-01, 1.6D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.279210 6 C s 130 -3.730980 5 C s
315 3.366841 15 H s 286 -3.330617 13 C s
266 1.785668 12 H s 289 1.716756 13 C pz
217 -1.454943 9 H s 207 -1.105918 8 H s
305 -0.938860 14 H s 131 0.872737 5 C px
Vector 56 Occ=0.000000D+00 E= 8.204042D-03
MO Center= 2.0D-01, 9.2D-01, -9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.950630 5 C s 286 -6.039949 13 C s
266 -2.508687 12 H s 315 1.821105 15 H s
305 1.613599 14 H s 14 -1.531596 1 N s
256 -1.479293 11 H s 126 1.421908 5 C s
239 1.106031 10 N py 207 -1.041698 8 H s
Vector 57 Occ=0.000000D+00 E= 1.758888D-02
MO Center= -1.8D+00, 7.3D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.944008 8 H s 159 -2.034110 6 C s
160 1.727086 6 C px 188 -1.632026 7 N s
217 -1.614718 9 H s 161 1.502239 6 C py
130 1.256669 5 C s 335 -0.937570 16 N s
422 0.804284 19 O s 256 -0.765533 11 H s
Vector 58 Occ=0.000000D+00 E= 2.721611D-02
MO Center= 4.1D-01, 7.3D-02, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.134594 6 C s 256 3.573569 11 H s
188 -3.179864 7 N s 217 -2.993038 9 H s
130 -2.836222 5 C s 315 -2.339321 15 H s
305 2.232285 14 H s 266 -2.114088 12 H s
286 -2.122364 13 C s 160 1.827092 6 C px
Vector 59 Occ=0.000000D+00 E= 3.184414D-02
MO Center= -4.0D-01, -7.8D-02, 2.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.051774 13 C s 256 -3.653536 11 H s
207 -3.486630 8 H s 266 3.131949 12 H s
130 -2.796478 5 C s 160 -2.634944 6 C px
131 2.616573 5 C px 288 -2.326839 13 C py
132 -2.077817 5 C py 217 2.050425 9 H s
Vector 60 Occ=0.000000D+00 E= 3.781867D-02
MO Center= 2.3D-01, 1.1D+00, -5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.767592 5 C s 305 -5.014215 14 H s
266 -4.873247 12 H s 159 -3.850716 6 C s
315 3.780905 15 H s 289 3.464983 13 C pz
286 3.442914 13 C s 256 3.100992 11 H s
132 2.755828 5 C py 237 -2.468653 10 N s
Vector 61 Occ=0.000000D+00 E= 4.101209D-02
MO Center= 8.5D-01, 1.2D+00, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.174386 6 C s 286 -4.341920 13 C s
305 2.654792 14 H s 160 2.233148 6 C px
217 -2.160260 9 H s 207 2.103544 8 H s
289 -2.058644 13 C pz 287 1.969735 13 C px
43 -1.746440 2 N s 256 -1.403438 11 H s
Vector 62 Occ=0.000000D+00 E= 5.344567D-02
MO Center= -5.2D-01, -1.1D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.739414 6 C s 188 -3.866529 7 N s
286 3.287117 13 C s 162 -2.359468 6 C pz
256 -2.142903 11 H s 43 -1.991712 2 N s
160 1.923072 6 C px 14 -1.860292 1 N s
315 -1.314953 15 H s 130 1.303093 5 C s
Vector 63 Occ=0.000000D+00 E= 6.924234D-02
MO Center= -2.8D-01, 5.4D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.306412 6 C s 130 4.478266 5 C s
266 -4.274516 12 H s 188 -2.989316 7 N s
14 -2.898293 1 N s 162 -2.671822 6 C pz
133 -2.405293 5 C pz 132 1.952693 5 C py
217 1.702420 9 H s 72 1.452743 3 O s
Vector 64 Occ=0.000000D+00 E= 7.259741D-02
MO Center= -6.8D-01, 1.5D+00, 8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.065603 10 N s 286 -5.053788 13 C s
217 4.091935 9 H s 130 -3.976479 5 C s
315 -3.612409 15 H s 289 -3.407433 13 C pz
14 3.306467 1 N s 305 3.275731 14 H s
422 2.834320 19 O s 159 -2.336386 6 C s
Vector 65 Occ=0.000000D+00 E= 8.477658D-02
MO Center= -4.7D-01, 3.7D-01, 7.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.591028 5 C s 207 -5.080185 8 H s
160 -4.195726 6 C px 237 -4.011220 10 N s
131 -3.830268 5 C px 159 2.865726 6 C s
188 -2.750730 7 N s 287 2.692049 13 C px
256 2.216888 11 H s 266 -2.104876 12 H s
Vector 66 Occ=0.000000D+00 E= 8.891316D-02
MO Center= -4.2D-01, 3.0D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.356923 5 C s 159 -12.729363 6 C s
160 -5.722326 6 C px 43 4.716778 2 N s
207 -4.308976 8 H s 133 3.632338 5 C pz
217 3.439582 9 H s 132 2.324313 5 C py
287 -2.332607 13 C px 16 2.207902 1 N py
Vector 67 Occ=0.000000D+00 E= 9.081663D-02
MO Center= 6.8D-02, 1.0D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.578705 13 C s 159 8.356884 6 C s
237 -7.064373 10 N s 188 -6.429545 7 N s
315 -6.339101 15 H s 217 -4.756246 9 H s
14 -4.032262 1 N s 160 3.662905 6 C px
289 -3.655906 13 C pz 305 3.083153 14 H s
Vector 68 Occ=0.000000D+00 E= 9.640786D-02
MO Center= 2.1D-01, -5.8D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.825188 5 C s 159 -9.051435 6 C s
335 -7.362568 16 N s 43 -5.027790 2 N s
131 -4.875178 5 C px 256 4.424124 11 H s
207 4.304903 8 H s 237 3.981348 10 N s
132 3.904800 5 C py 305 3.283265 14 H s
Vector 69 Occ=0.000000D+00 E= 9.816891D-02
MO Center= 3.6D-01, 8.2D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.338712 6 C s 266 6.072359 12 H s
188 -5.786330 7 N s 286 -5.538122 13 C s
305 -4.554844 14 H s 288 4.454807 13 C py
160 3.420628 6 C px 335 3.379124 16 N s
237 3.173417 10 N s 256 -3.057936 11 H s
Vector 70 Occ=0.000000D+00 E= 1.025245D-01
MO Center= -2.9D-01, -7.6D-01, -5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.639522 1 N s 188 -5.009503 7 N s
132 4.782226 5 C py 256 4.278568 11 H s
335 -4.193801 16 N s 45 -3.626467 2 N py
159 -3.596784 6 C s 44 -3.340225 2 N px
72 -3.051305 3 O s 266 -2.422878 12 H s
Vector 71 Occ=0.000000D+00 E= 1.050118D-01
MO Center= 4.6D-01, 1.3D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 24.024851 13 C s 130 -17.611137 5 C s
14 7.150809 1 N s 132 -5.122262 5 C py
315 -4.578690 15 H s 237 4.466167 10 N s
239 -4.138973 10 N py 159 -4.104195 6 C s
288 -3.944810 13 C py 188 -3.423733 7 N s
Vector 72 Occ=0.000000D+00 E= 1.116032D-01
MO Center= -8.0D-01, 1.2D+00, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.459484 6 C s 286 -12.947404 13 C s
237 11.874154 10 N s 130 -10.812243 5 C s
43 -8.165798 2 N s 162 -5.136266 6 C pz
335 -4.551905 16 N s 14 4.491368 1 N s
133 -3.787798 5 C pz 16 -3.767732 1 N py
Vector 73 Occ=0.000000D+00 E= 1.142622D-01
MO Center= -1.4D-01, 7.6D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.864852 6 C s 217 -8.686099 9 H s
14 -5.986113 1 N s 43 5.403793 2 N s
162 5.042917 6 C pz 237 5.006579 10 N s
266 -3.895576 12 H s 131 -3.499862 5 C px
335 -3.030470 16 N s 238 2.953048 10 N px
Vector 74 Occ=0.000000D+00 E= 1.185370D-01
MO Center= 8.3D-01, 1.8D-01, 6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.150891 5 C s 286 -7.842725 13 C s
256 -6.098314 11 H s 159 -4.564152 6 C s
337 3.754894 16 N py 393 -3.563976 18 O s
133 3.527626 5 C pz 43 3.424979 2 N s
305 3.208390 14 H s 207 3.091032 8 H s
Vector 75 Occ=0.000000D+00 E= 1.209170D-01
MO Center= -8.5D-01, 1.6D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.609020 5 C s 207 -6.369519 8 H s
160 -5.632164 6 C px 188 4.762112 7 N s
217 4.605345 9 H s 286 2.911943 13 C s
315 -2.534960 15 H s 72 -2.376227 3 O s
189 2.140971 7 N px 133 1.959070 5 C pz
Vector 76 Occ=0.000000D+00 E= 1.226205D-01
MO Center= -1.2D-01, 3.0D-01, -9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.110390 5 C s 266 -6.169294 12 H s
43 -5.748047 2 N s 207 4.570641 8 H s
286 -4.521198 13 C s 159 -4.472856 6 C s
288 4.475231 13 C py 160 3.835614 6 C px
14 3.511473 1 N s 335 3.494305 16 N s
Vector 77 Occ=0.000000D+00 E= 1.292973D-01
MO Center= -8.8D-02, 6.3D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.559091 6 C s 130 -12.404982 5 C s
289 -8.586452 13 C pz 160 7.761713 6 C px
315 -7.759934 15 H s 266 7.706995 12 H s
237 7.331636 10 N s 305 6.208946 14 H s
286 -5.836425 13 C s 335 -5.505157 16 N s
Vector 78 Occ=0.000000D+00 E= 1.304263D-01
MO Center= -7.8D-01, -4.0D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.282110 7 N s 422 -3.745314 19 O s
207 3.411044 8 H s 315 3.365289 15 H s
266 -3.265544 12 H s 286 -3.096027 13 C s
101 3.020173 4 O s 133 -2.912481 5 C pz
237 2.910221 10 N s 160 2.707409 6 C px
Vector 79 Occ=0.000000D+00 E= 1.371184D-01
MO Center= 1.7D-01, -6.7D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -6.543844 11 H s 159 6.487606 6 C s
305 4.928356 14 H s 188 -4.685142 7 N s
131 4.599448 5 C px 132 -4.326598 5 C py
337 -3.709841 16 N py 126 3.615766 5 C s
239 3.173488 10 N py 364 -3.139371 17 O s
Vector 80 Occ=0.000000D+00 E= 1.419285D-01
MO Center= 4.9D-01, 1.9D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.355132 13 C s 159 -9.813135 6 C s
256 -6.132002 11 H s 132 -4.983372 5 C py
289 4.601646 13 C pz 305 -4.614317 14 H s
72 -4.028754 3 O s 14 3.990687 1 N s
160 -3.963959 6 C px 364 -3.770319 17 O s
Vector 81 Occ=0.000000D+00 E= 1.521363D-01
MO Center= -3.8D-01, 4.6D-01, -3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.788960 7 N s 14 9.491174 1 N s
159 -9.427834 6 C s 422 -7.640062 19 O s
237 -6.444255 10 N s 335 5.943522 16 N s
266 4.713186 12 H s 337 -4.735124 16 N py
364 -4.326177 17 O s 162 4.265569 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.623341D-01
MO Center= 2.7D-03, -9.9D-03, 4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.371192 2 N s 14 -10.952778 1 N s
159 -9.302605 6 C s 286 8.108873 13 C s
16 6.070096 1 N py 44 6.061292 2 N px
130 -5.134626 5 C s 101 -3.509818 4 O s
72 3.171223 3 O s 45 3.113624 2 N py
Vector 83 Occ=0.000000D+00 E= 1.669680D-01
MO Center= -3.3D-01, -5.9D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.216043 2 N s 14 -9.769879 1 N s
46 7.392033 2 N pz 72 -6.927878 3 O s
101 6.638905 4 O s 45 6.295961 2 N py
132 -5.903950 5 C py 130 -4.847587 5 C s
16 4.270549 1 N py 289 -3.749734 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.684831D-01
MO Center= 5.8D-01, 1.1D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.697081 5 C s 159 -15.924896 6 C s
237 -11.765343 10 N s 335 10.408394 16 N s
337 6.964542 16 N py 14 6.735410 1 N s
393 -6.414076 18 O s 364 5.314099 17 O s
160 -5.254462 6 C px 43 -5.088544 2 N s
Vector 85 Occ=0.000000D+00 E= 1.770818D-01
MO Center= -8.7D-01, -1.8D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.122217 13 C s 130 -11.915561 5 C s
188 -10.965302 7 N s 422 6.789659 19 O s
288 -5.837642 13 C py 155 5.580749 6 C s
190 4.484968 7 N py 159 -3.524512 6 C s
282 3.519916 13 C s 191 3.234242 7 N pz
Vector 86 Occ=0.000000D+00 E= 1.781177D-01
MO Center= -3.1D-01, 5.7D-01, -4.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -6.151017 16 N s 43 5.675987 2 N s
130 5.224278 5 C s 159 -5.045641 6 C s
286 4.705256 13 C s 14 -3.537486 1 N s
288 -3.002830 13 C py 162 2.284075 6 C pz
155 2.146957 6 C s 238 2.128133 10 N px
Vector 87 Occ=0.000000D+00 E= 1.867356D-01
MO Center= 2.2D-01, 3.9D-01, 1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.873125 10 N s 335 -10.774959 16 N s
188 6.809728 7 N s 286 -5.597529 13 C s
43 5.349657 2 N s 282 -4.790243 13 C s
240 3.403070 10 N pz 161 3.261958 6 C py
131 3.108398 5 C px 191 -2.952655 7 N pz
Vector 88 Occ=0.000000D+00 E= 1.931286D-01
MO Center= 4.7D-01, 6.2D-02, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.540632 2 N s 14 -10.036540 1 N s
188 8.957565 7 N s 130 7.771400 5 C s
238 5.926999 10 N px 286 -5.698116 13 C s
237 -4.514792 10 N s 126 4.040848 5 C s
217 -3.717287 9 H s 256 3.717680 11 H s
Vector 89 Occ=0.000000D+00 E= 2.045299D-01
MO Center= 1.1D+00, 4.2D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.119597 6 C s 237 -8.826807 10 N s
188 -7.381438 7 N s 335 6.843077 16 N s
43 -4.594650 2 N s 286 4.345466 13 C s
266 -3.847266 12 H s 337 -3.783942 16 N py
130 3.683613 5 C s 338 -3.451891 16 N pz
Vector 90 Occ=0.000000D+00 E= 2.066648D-01
MO Center= -2.4D-01, 5.1D-01, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.158976 2 N s 286 15.884376 13 C s
130 -13.878912 5 C s 159 -9.844582 6 C s
16 5.494139 1 N py 15 5.069173 1 N px
160 -3.941079 6 C px 288 -3.705582 13 C py
131 3.498698 5 C px 238 3.448385 10 N px
Vector 91 Occ=0.000000D+00 E= 2.091696D-01
MO Center= 5.1D-02, -6.4D-02, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.755501 2 N s 131 4.712476 5 C px
188 3.995114 7 N s 337 3.879563 16 N py
289 -3.315278 13 C pz 393 -3.167650 18 O s
256 -3.080046 11 H s 315 -2.860864 15 H s
364 2.816403 17 O s 159 2.747073 6 C s
Vector 92 Occ=0.000000D+00 E= 2.215560D-01
MO Center= -2.5D-01, 1.1D+00, -8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.390850 16 N s 159 -8.761904 6 C s
286 -8.754913 13 C s 160 -6.484899 6 C px
207 -4.870997 8 H s 188 4.798046 7 N s
130 4.698699 5 C s 43 3.929340 2 N s
337 3.903530 16 N py 14 -3.752078 1 N s
Vector 93 Occ=0.000000D+00 E= 2.227928D-01
MO Center= -2.1D-01, -5.2D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.039101 5 C s 159 6.928708 6 C s
14 -4.910771 1 N s 133 4.563956 5 C pz
15 -4.336247 1 N px 44 4.354563 2 N px
188 -4.213841 7 N s 335 -3.869559 16 N s
72 3.763578 3 O s 162 -3.765330 6 C pz
Vector 94 Occ=0.000000D+00 E= 2.310799D-01
MO Center= -4.6D-01, 2.9D-01, 5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 5.596328 16 N s 43 5.454780 2 N s
237 -5.036795 10 N s 161 4.924062 6 C py
191 -4.335953 7 N pz 130 -3.705869 5 C s
287 3.575106 13 C px 17 3.504238 1 N pz
131 -3.277585 5 C px 207 -3.112475 8 H s
Vector 95 Occ=0.000000D+00 E= 2.379478D-01
MO Center= -1.7D-01, 3.7D-01, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.356270 6 C s 286 -17.448861 13 C s
160 9.688648 6 C px 43 -7.947948 2 N s
130 -6.439151 5 C s 16 -5.460766 1 N py
289 -4.703886 13 C pz 188 -4.616450 7 N s
162 -4.454205 6 C pz 131 4.379492 5 C px
Vector 96 Occ=0.000000D+00 E= 2.399118D-01
MO Center= -3.5D-02, 1.5D-03, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.935040 6 C s 335 -7.244788 16 N s
132 -6.097743 5 C py 130 -5.593876 5 C s
239 -4.134131 10 N py 238 3.659207 10 N px
237 3.563878 10 N s 288 -3.458468 13 C py
191 -3.210346 7 N pz 189 2.690161 7 N px
Vector 97 Occ=0.000000D+00 E= 2.435534D-01
MO Center= -2.4D-01, -2.8D-02, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.475564 5 C s 159 -14.409410 6 C s
335 -11.059432 16 N s 14 -8.585819 1 N s
132 6.352939 5 C py 131 -5.442443 5 C px
162 4.369398 6 C pz 207 4.332020 8 H s
133 4.019258 5 C pz 189 -3.712270 7 N px
Vector 98 Occ=0.000000D+00 E= 2.523855D-01
MO Center= -1.4D-01, 2.4D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.685032 6 C s 130 -26.560850 5 C s
160 8.346468 6 C px 217 -7.005193 9 H s
14 -6.968579 1 N s 188 -6.127405 7 N s
15 5.964665 1 N px 132 -5.375857 5 C py
155 5.088652 6 C s 17 -4.232099 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.590113D-01
MO Center= -2.4D-01, -2.9D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.705630 16 N s 188 -8.858788 7 N s
190 6.599482 7 N py 43 6.198018 2 N s
422 6.033761 19 O s 238 -5.877763 10 N px
16 5.507085 1 N py 159 -5.506517 6 C s
286 -5.242486 13 C s 160 -3.536342 6 C px
Vector 100 Occ=0.000000D+00 E= 2.620051D-01
MO Center= 1.4D-01, 5.9D-01, -6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.791299 13 C s 130 -22.135242 5 C s
14 11.126034 1 N s 335 -11.058261 16 N s
159 -10.986057 6 C s 188 -8.134763 7 N s
288 -6.127550 13 C py 238 5.808463 10 N px
132 -5.184397 5 C py 16 4.823682 1 N py
Vector 101 Occ=0.000000D+00 E= 2.644757D-01
MO Center= 3.1D-01, 1.6D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.782124 13 C s 159 -15.914742 6 C s
288 -7.533419 13 C py 160 -7.494410 6 C px
335 -6.251155 16 N s 337 -5.627310 16 N py
289 5.461515 13 C pz 130 5.315684 5 C s
161 -4.842394 6 C py 207 -4.518702 8 H s
Vector 102 Occ=0.000000D+00 E= 2.682566D-01
MO Center= 6.3D-01, 6.9D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 27.163887 13 C s 237 -14.459929 10 N s
159 -9.407955 6 C s 14 8.864568 1 N s
335 7.428140 16 N s 43 -6.709972 2 N s
289 5.426543 13 C pz 160 -5.049422 6 C px
288 -4.302575 13 C py 337 4.315213 16 N py
Vector 103 Occ=0.000000D+00 E= 2.800895D-01
MO Center= 8.8D-02, -4.8D-02, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.179667 5 C s 237 -6.826633 10 N s
43 -5.514249 2 N s 159 3.883820 6 C s
14 3.832378 1 N s 335 -3.725388 16 N s
286 -3.607942 13 C s 160 -3.080428 6 C px
238 3.021349 10 N px 239 2.916358 10 N py
Vector 104 Occ=0.000000D+00 E= 2.822461D-01
MO Center= 7.3D-01, 2.4D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.075043 5 C s 237 -17.529361 10 N s
335 13.815698 16 N s 133 6.866383 5 C pz
289 -6.061025 13 C pz 160 -5.254658 6 C px
337 5.013712 16 N py 393 -4.655935 18 O s
336 -4.496316 16 N px 286 -4.288301 13 C s
Vector 105 Occ=0.000000D+00 E= 2.833025D-01
MO Center= -4.8D-02, 5.7D-01, 7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 14.657289 16 N s 286 10.815932 13 C s
237 -10.667919 10 N s 191 8.317059 7 N pz
14 -7.618936 1 N s 289 -7.336412 13 C pz
159 -6.280489 6 C s 315 -6.195886 15 H s
422 6.190973 19 O s 160 -4.962954 6 C px
Vector 106 Occ=0.000000D+00 E= 2.947122D-01
MO Center= -3.0D-03, 3.8D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 20.963749 13 C s 335 -20.524371 16 N s
237 8.962401 10 N s 188 -7.857119 7 N s
239 -7.638897 10 N py 14 -7.100939 1 N s
16 -6.477097 1 N py 240 6.478388 10 N pz
43 -6.042674 2 N s 130 5.744645 5 C s
Vector 107 Occ=0.000000D+00 E= 2.957355D-01
MO Center= -6.4D-01, -7.4D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.184094 2 N s 130 -21.721006 5 C s
14 -21.445808 1 N s 237 10.813794 10 N s
132 -8.613290 5 C py 16 7.680877 1 N py
101 -7.375137 4 O s 286 7.376610 13 C s
131 7.256009 5 C px 44 6.987292 2 N px
Vector 108 Occ=0.000000D+00 E= 3.013353D-01
MO Center= -1.7D-01, 1.1D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -31.056011 16 N s 237 28.516949 10 N s
159 15.947303 6 C s 43 -15.484424 2 N s
286 -11.710987 13 C s 188 -10.547230 7 N s
240 8.802811 10 N pz 162 -6.593776 6 C pz
207 -6.219483 8 H s 338 6.107072 16 N pz
Vector 109 Occ=0.000000D+00 E= 3.084615D-01
MO Center= 4.2D-01, 7.0D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.953721 7 N s 159 -15.937952 6 C s
43 -13.796347 2 N s 14 12.530694 1 N s
237 11.252931 10 N s 239 -8.955822 10 N py
337 8.006276 16 N py 130 -7.407867 5 C s
16 -6.040808 1 N py 155 -4.927913 6 C s
Vector 110 Occ=0.000000D+00 E= 3.129951D-01
MO Center= -1.5D-02, -3.0D-01, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.049920 2 N s 335 -25.402203 16 N s
14 -21.533765 1 N s 130 20.017286 5 C s
16 9.477442 1 N py 237 7.572372 10 N s
286 -7.562450 13 C s 45 7.096360 2 N py
46 6.745150 2 N pz 188 -6.637259 7 N s
Vector 111 Occ=0.000000D+00 E= 3.163231D-01
MO Center= -1.1D-01, -8.8D-01, -8.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.512891 2 N s 14 -12.512335 1 N s
15 10.771734 1 N px 132 9.677353 5 C py
256 9.419798 11 H s 131 -8.474571 5 C px
160 -8.141523 6 C px 130 7.269224 5 C s
266 -7.244691 12 H s 335 -6.762090 16 N s
Vector 112 Occ=0.000000D+00 E= 3.183296D-01
MO Center= 6.2D-01, 3.7D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.854196 2 N s 266 7.632258 12 H s
133 6.705163 5 C pz 289 6.229340 13 C pz
14 -5.427395 1 N s 16 5.173978 1 N py
130 -4.283903 5 C s 131 4.262944 5 C px
72 -4.153978 3 O s 237 -4.166941 10 N s
Vector 113 Occ=0.000000D+00 E= 3.229344D-01
MO Center= 3.2D-01, -8.7D-01, 7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 23.861635 16 N s 237 -17.401633 10 N s
43 16.913019 2 N s 14 -10.093868 1 N s
286 -7.165385 13 C s 188 6.638021 7 N s
336 -6.547983 16 N px 45 6.388594 2 N py
44 6.053868 2 N px 133 -5.743771 5 C pz
Vector 114 Occ=0.000000D+00 E= 3.303567D-01
MO Center= 4.0D-01, -3.3D-02, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.805904 16 N s 237 -9.550347 10 N s
43 -8.811502 2 N s 289 8.585635 13 C pz
240 -7.160697 10 N pz 14 6.741737 1 N s
315 6.209096 15 H s 131 -5.898989 5 C px
265 -4.716120 12 H s 17 -4.665206 1 N pz
Vector 115 Occ=0.000000D+00 E= 3.332467D-01
MO Center= 3.3D-01, -2.8D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.827217 16 N s 159 -13.518178 6 C s
43 13.177185 2 N s 14 -9.214407 1 N s
237 -8.440960 10 N s 160 -8.172657 6 C px
238 -6.899998 10 N px 289 6.043627 13 C pz
393 -5.696913 18 O s 16 5.309429 1 N py
Vector 116 Occ=0.000000D+00 E= 3.396383D-01
MO Center= 2.8D-02, -4.5D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.240181 1 N s 43 -17.022779 2 N s
188 -16.261565 7 N s 335 11.075395 16 N s
422 9.937677 19 O s 17 -5.365645 1 N pz
191 5.109674 7 N pz 45 -5.044032 2 N py
130 4.979190 5 C s 131 -4.613327 5 C px
Vector 117 Occ=0.000000D+00 E= 3.417340D-01
MO Center= -2.6D-01, 1.5D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 6.843160 19 O s 286 -6.024147 13 C s
130 5.534692 5 C s 338 5.258273 16 N pz
16 5.230517 1 N py 440 -5.073249 20 H s
132 4.747689 5 C py 424 4.483710 19 O py
155 -4.143421 6 C s 14 4.015342 1 N s
Vector 118 Occ=0.000000D+00 E= 3.471528D-01
MO Center= 1.5D-01, 4.3D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.644275 6 C s 188 -18.865257 7 N s
286 7.976705 13 C s 335 7.988677 16 N s
130 -7.035867 5 C s 14 -6.692982 1 N s
16 6.334471 1 N py 162 -6.077033 6 C pz
43 5.935038 2 N s 237 -5.318776 10 N s
Vector 119 Occ=0.000000D+00 E= 3.508366D-01
MO Center= -4.6D-01, -1.0D+00, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.819994 2 N s 159 -9.646353 6 C s
16 9.396070 1 N py 101 -7.814112 4 O s
337 6.703030 16 N py 393 -5.212390 18 O s
17 4.563548 1 N pz 162 4.368019 6 C pz
44 4.272457 2 N px 130 -4.256099 5 C s
Vector 120 Occ=0.000000D+00 E= 3.577360D-01
MO Center= -6.7D-01, -5.2D-01, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.558020 5 C s 159 -20.078481 6 C s
188 19.996569 7 N s 43 19.373004 2 N s
237 -11.738047 10 N s 286 -8.458163 13 C s
72 -8.363443 3 O s 126 8.028873 5 C s
14 -7.909730 1 N s 289 7.458995 13 C pz
Vector 121 Occ=0.000000D+00 E= 3.643841D-01
MO Center= 6.9D-01, 9.5D-02, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.607400 5 C s 237 -10.980455 10 N s
43 -8.261479 2 N s 159 -8.242816 6 C s
14 6.737601 1 N s 364 5.978450 17 O s
393 5.497703 18 O s 217 5.337494 9 H s
15 -5.301034 1 N px 155 -5.145260 6 C s
Vector 122 Occ=0.000000D+00 E= 3.721625D-01
MO Center= 5.5D-01, 6.5D-02, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 24.278740 10 N s 335 -20.039584 16 N s
43 -15.121024 2 N s 130 14.529965 5 C s
188 -13.732382 7 N s 338 9.414345 16 N pz
336 7.682168 16 N px 159 6.898865 6 C s
240 6.393510 10 N pz 393 -5.937761 18 O s
Vector 123 Occ=0.000000D+00 E= 3.799873D-01
MO Center= 9.9D-02, 5.9D-01, 1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.572534 7 N s 237 15.598912 10 N s
14 -14.708031 1 N s 335 -13.909196 16 N s
422 -10.481284 19 O s 282 -9.601580 13 C s
43 7.170184 2 N s 191 -7.174691 7 N pz
336 7.096257 16 N px 190 -6.892775 7 N py
Vector 124 Occ=0.000000D+00 E= 3.909951D-01
MO Center= 7.5D-02, -1.1D+00, 6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.163229 1 N s 43 -27.303326 2 N s
130 -19.675052 5 C s 286 14.917962 13 C s
16 -13.904222 1 N py 335 12.219059 16 N s
45 -11.281630 2 N py 364 -11.250844 17 O s
237 8.890983 10 N s 188 -8.769915 7 N s
Vector 125 Occ=0.000000D+00 E= 4.036197D-01
MO Center= -2.4D-01, -6.8D-01, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -13.167597 10 N s 101 13.022358 4 O s
43 -12.268795 2 N s 14 11.433019 1 N s
159 -11.376758 6 C s 335 8.449518 16 N s
44 -8.033638 2 N px 46 6.958501 2 N pz
188 6.441248 7 N s 240 -5.578638 10 N pz
Vector 126 Occ=0.000000D+00 E= 4.082537D-01
MO Center= 1.0D-01, -3.9D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.851400 2 N s 159 -19.542510 6 C s
286 16.390159 13 C s 130 -10.738670 5 C s
14 -8.103332 1 N s 237 7.958127 10 N s
155 -7.789515 6 C s 17 7.632371 1 N pz
188 7.434692 7 N s 422 -6.356293 19 O s
Vector 127 Occ=0.000000D+00 E= 4.211411D-01
MO Center= 4.0D-01, -3.6D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.816405 2 N s 237 -26.930355 10 N s
335 22.658589 16 N s 14 -15.254757 1 N s
422 -9.386862 19 O s 15 9.301552 1 N px
45 8.712391 2 N py 16 7.702534 1 N py
336 -7.738118 16 N px 240 -7.399888 10 N pz
Vector 128 Occ=0.000000D+00 E= 4.236046D-01
MO Center= -6.7D-01, 1.9D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.471219 2 N s 14 -28.579074 1 N s
335 -20.879215 16 N s 422 17.969711 19 O s
188 -16.892637 7 N s 130 -14.923431 5 C s
237 14.053937 10 N s 286 13.239533 13 C s
15 12.756011 1 N px 16 10.257211 1 N py
Vector 129 Occ=0.000000D+00 E= 4.368972D-01
MO Center= -1.3D-01, 6.5D-02, 6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 32.944001 16 N s 188 -29.738355 7 N s
422 21.869696 19 O s 364 -11.874540 17 O s
238 -10.678153 10 N px 72 -8.564715 3 O s
14 -8.503603 1 N s 190 8.187600 7 N py
155 7.843577 6 C s 338 -7.491386 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.540485D-01
MO Center= 3.4D-01, 9.5D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 -10.872223 18 O s 364 10.047225 17 O s
422 9.714070 19 O s 337 9.148180 16 N py
159 -8.604033 6 C s 188 -8.024766 7 N s
282 7.721250 13 C s 286 7.302918 13 C s
184 -5.347429 7 N s 43 5.018409 2 N s
Vector 131 Occ=0.000000D+00 E= 4.692319D-01
MO Center= -5.5D-01, -6.1D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.680746 3 O s 101 -15.452534 4 O s
188 -14.415958 7 N s 422 11.632305 19 O s
44 10.827705 2 N px 46 -10.545211 2 N pz
335 10.317312 16 N s 393 -9.269074 18 O s
130 9.003993 5 C s 237 -9.009475 10 N s
Vector 132 Occ=0.000000D+00 E= 4.747258D-01
MO Center= 6.6D-01, -4.1D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 16.581717 17 O s 393 -16.289125 18 O s
337 15.284050 16 N py 101 13.187085 4 O s
72 -11.861972 3 O s 286 -10.060399 13 C s
130 8.333843 5 C s 44 -7.411234 2 N px
46 7.094876 2 N pz 188 -3.789617 7 N s
Vector 133 Occ=0.000000D+00 E= 4.967082D-01
MO Center= -4.5D-02, 5.8D-01, -8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.886361 16 N s 286 -12.543131 13 C s
422 7.603995 19 O s 43 7.540133 2 N s
237 -7.303012 10 N s 282 -5.808583 13 C s
364 -5.331114 17 O s 240 -5.080893 10 N pz
16 4.878621 1 N py 101 -4.695101 4 O s
Vector 134 Occ=0.000000D+00 E= 5.048113D-01
MO Center= -4.0D-01, 4.8D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.792158 6 C s 155 14.758993 6 C s
188 -9.543385 7 N s 130 -7.866815 5 C s
10 -6.279867 1 N s 132 -5.641210 5 C py
126 5.359249 5 C s 422 5.281861 19 O s
393 4.839344 18 O s 184 -4.808634 7 N s
center of mass
--------------
x = 0.06531681 y = -0.07036755 z = 0.00890491
moments of inertia (a.u.)
------------------
1925.494539360105 -630.692888002536 -401.493592480651
-630.692888002536 2319.224416672554 -126.350600350653
-401.493592480651 -126.350600350653 3436.118475708173
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.715467 -2.120197 -2.120197 3.524928
1 0 1 0 1.720539 1.608953 1.608953 -1.497367
1 0 0 1 -0.432518 0.144857 0.144857 -0.722232
2 2 0 0 -62.397304 -522.577326 -522.577326 982.757348
2 1 1 0 -7.996234 -157.629193 -157.629193 307.262152
2 1 0 1 -3.664689 -100.928586 -100.928586 198.192483
2 0 2 0 -60.746053 -426.633335 -426.633335 792.520617
2 0 1 1 -3.249688 -32.153491 -32.153491 61.057294
2 0 0 2 -55.563623 -138.750331 -138.750331 221.937039
Line search:
step= 1.00 grad=-1.6D-05 hess= 3.6D-06 energy= -768.367814 mode=downhill
new step= 2.25 predicted energy= -768.367820
--------
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 N 7.0000 -0.50565001 -0.83244178 0.20322761
2 N 7.0000 -1.28490949 -1.91774616 -0.16558598
3 O 8.0000 -2.34029535 -2.08717874 0.42933276
4 O 8.0000 -0.81638452 -2.64678019 -1.03158946
5 C 6.0000 0.59088982 -0.51639545 -0.73744257
6 C 6.0000 -1.19399245 0.32322647 0.80785729
7 N 7.0000 -1.10720515 1.50509878 -0.03047255
8 H 1.0000 -2.22670898 0.04388220 0.97635772
9 H 1.0000 -0.73073217 0.56858707 1.76318652
10 N 7.0000 1.18798954 0.73734997 -0.33891808
11 H 1.0000 1.33143543 -1.30326288 -0.72535607
12 H 1.0000 0.19908856 -0.39346326 -1.74621671
13 C 6.0000 0.27960134 1.90048302 -0.25781092
14 H 1.0000 0.61650958 2.52141417 0.56539092
15 H 1.0000 0.31727095 2.46951579 -1.18184987
16 N 7.0000 2.21896167 0.67074166 0.62014855
17 O 8.0000 2.72477250 -0.41955864 0.82151339
18 O 8.0000 2.55789605 1.72960796 1.12771301
19 O 8.0000 -1.71266225 1.18547533 -1.30077720
20 H 1.0000 -2.48314226 1.76265688 -1.33405854
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 918.7326338666
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.6918266697 -1.6123950110 -0.7910136951
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 34218.6
Time prior to 1st pass: 34218.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3676542150 -1.69D+03 1.24D-04 9.54D-04 34409.7
d= 0,ls=0.0,diis 2 -768.3678160811 -1.62D-04 2.29D-05 1.78D-05 34600.7
d= 0,ls=0.0,diis 3 -768.3678151340 9.47D-07 1.20D-05 4.08D-05 34791.8
d= 0,ls=0.0,diis 4 -768.3678185609 -3.43D-06 7.29D-06 4.87D-06 34982.8
d= 0,ls=0.0,diis 5 -768.3678189551 -3.94D-07 2.99D-06 6.89D-07 35173.8
Total DFT energy = -768.367818955084
One electron energy = -2873.528049007775
Coulomb energy = 1282.754766617174
Exchange-Corr. energy = -96.327170431129
Nuclear repulsion energy = 918.732633866646
Numeric. integr. density = 100.000058105763
Total iterative time = 955.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028239D+01
MO Center= -1.2D+00, 3.2D-01, 8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452773 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277782D+00
MO Center= 2.3D+00, 6.5D-01, 7.3D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404560 16 N s 356 0.253332 17 O s
385 0.250631 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265916D+00
MO Center= -1.4D+00, -2.0D+00, -2.0D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407342 2 N s 64 0.248597 3 O s
93 0.248785 4 O s
Vector 16 Occ=2.000000D+00 E=-1.122408D+00
MO Center= -1.4D+00, 1.2D+00, -7.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422904 19 O s 180 0.288117 7 N s
418 0.282865 19 O s
Vector 17 Occ=2.000000D+00 E=-1.097313D+00
MO Center= 2.5D+00, 6.7D-01, 8.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.353004 18 O s 356 0.348910 17 O s
389 -0.252130 18 O s 360 0.250138 17 O s
329 -0.214735 16 N py 325 -0.152209 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083890D+00
MO Center= -1.5D+00, -2.2D+00, -2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354876 3 O s 93 -0.346200 4 O s
68 0.255393 3 O s 97 -0.250351 4 O s
36 -0.154045 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035669D+00
MO Center= 2.2D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.308254 10 N s 6 0.243371 1 N s
414 -0.187504 19 O s 122 0.163413 5 C s
233 0.152718 10 N s
Vector 20 Occ=2.000000D+00 E=-9.815138D-01
MO Center= 5.9D-02, -3.0D-01, 4.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.349353 1 N s 229 -0.292790 10 N s
Vector 21 Occ=2.000000D+00 E=-9.118297D-01
MO Center= -8.0D-01, 1.0D+00, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335521 7 N s 414 -0.258457 19 O s
418 -0.197925 19 O s 151 0.169478 6 C s
278 0.166601 13 C s 184 0.156796 7 N s
Vector 22 Occ=2.000000D+00 E=-7.917510D-01
MO Center= 7.0D-01, -9.1D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.331807 5 C s 327 -0.188226 16 N s
Vector 23 Occ=2.000000D+00 E=-7.865810D-01
MO Center= -3.7D-01, 5.1D-01, 8.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.309554 13 C s 151 -0.279936 6 C s
Vector 24 Occ=2.000000D+00 E=-7.149733D-01
MO Center= -1.9D-01, 5.2D-01, -7.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261319 7 N s 151 -0.182539 6 C s
278 -0.176047 13 C s
Vector 25 Occ=2.000000D+00 E=-6.611171D-01
MO Center= 2.1D-02, -6.5D-02, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207526 2 N s 229 0.187466 10 N s
6 -0.181464 1 N s 327 -0.174272 16 N s
64 -0.155725 3 O s
Vector 26 Occ=2.000000D+00 E=-6.177111D-01
MO Center= -3.5D-01, 6.3D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.152880 5 C s
Vector 27 Occ=2.000000D+00 E=-6.032249D-01
MO Center= 7.4D-01, 1.1D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 -0.156601 16 N px
Vector 28 Occ=2.000000D+00 E=-6.007385D-01
MO Center= 1.0D+00, 8.8D-03, 3.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.204182 17 O s 389 0.198360 18 O s
356 0.190485 17 O s 327 -0.180076 16 N s
385 0.176854 18 O s 330 -0.157451 16 N pz
35 -0.152064 2 N s 97 0.150944 4 O s
Vector 29 Occ=2.000000D+00 E=-5.851447D-01
MO Center= -1.1D-01, -1.1D-01, 2.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.139862 1 N pz
Vector 30 Occ=2.000000D+00 E=-5.792670D-01
MO Center= -2.8D-01, -1.1D+00, 1.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.167646 3 O s 97 0.167340 4 O s
330 0.159600 16 N pz 93 0.157987 4 O s
36 0.155368 2 N px
Vector 31 Occ=2.000000D+00 E=-5.692926D-01
MO Center= 5.7D-01, -1.2D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.151475 16 N px
Vector 32 Occ=2.000000D+00 E=-5.574939D-01
MO Center= -1.6D-01, 1.8D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.139730 2 N py 237 0.128180 10 N s
415 -0.126076 19 O px
Vector 33 Occ=2.000000D+00 E=-5.418432D-01
MO Center= 5.3D-01, -4.6D-01, 2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.186525 17 O s 329 0.177670 16 N py
389 -0.170575 18 O s 97 0.165953 4 O s
Vector 34 Occ=2.000000D+00 E=-5.280402D-01
MO Center= -3.6D-01, -6.3D-01, 9.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.174425 3 O s 38 0.165202 2 N pz
97 0.162204 4 O s 65 0.156004 3 O px
Vector 35 Occ=2.000000D+00 E=-5.111549D-01
MO Center= -8.4D-01, 8.1D-01, -6.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181762 19 O s 414 0.157786 19 O s
181 0.153254 7 N px
Vector 36 Occ=2.000000D+00 E=-4.875609D-01
MO Center= -5.7D-01, -1.4D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177534 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.748320D-01
MO Center= 2.6D-03, 6.5D-01, -5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164944 19 O py 123 0.152179 5 C px
Vector 38 Occ=2.000000D+00 E=-4.611496D-01
MO Center= -1.5D-01, 1.3D+00, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.199882 13 C pz 313 -0.172717 15 H s
285 0.152939 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.557134D-01
MO Center= 2.2D-01, 1.8D-02, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.167484 5 C py 254 0.166140 11 H s
123 0.152848 5 C px
Vector 40 Occ=2.000000D+00 E=-4.452862D-01
MO Center= -8.2D-01, 5.5D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.210618 6 C px 205 -0.184281 8 H s
156 0.164727 6 C px 148 0.150745 6 C px
Vector 41 Occ=2.000000D+00 E=-3.747909D-01
MO Center= 5.3D-01, 7.5D-02, 9.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.167006 17 O pz 229 0.165928 10 N s
Vector 42 Occ=2.000000D+00 E=-3.579412D-01
MO Center= 8.2D-01, -4.1D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.217675 10 N s 14 -0.174844 1 N s
386 0.168574 18 O px 357 0.162350 17 O px
390 0.153101 18 O px
Vector 43 Occ=2.000000D+00 E=-3.542025D-01
MO Center= -1.2D+00, 1.1D+00, -8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.272036 19 O py 420 0.260915 19 O py
415 0.221117 19 O px 419 0.207337 19 O px
412 0.188644 19 O py 417 -0.179995 19 O pz
421 -0.172430 19 O pz 411 0.153322 19 O px
Vector 44 Occ=2.000000D+00 E=-3.465002D-01
MO Center= 2.4D+00, 6.3D-01, 8.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.253643 18 O pz 359 0.237357 17 O pz
392 -0.229605 18 O pz 363 0.213527 17 O pz
43 0.192408 2 N s 357 -0.188889 17 O px
237 -0.186938 10 N s 384 -0.174402 18 O pz
361 -0.171538 17 O px 355 0.162847 17 O pz
Vector 45 Occ=2.000000D+00 E=-3.344485D-01
MO Center= -1.2D+00, -2.0D+00, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209087 4 O pz 67 -0.197887 3 O pz
66 0.191806 3 O py 100 0.187634 4 O pz
94 0.177601 4 O px 71 -0.176293 3 O pz
70 0.174542 3 O py 335 0.162731 16 N s
98 0.160465 4 O px 159 0.155054 6 C s
Vector 46 Occ=2.000000D+00 E=-3.322088D-01
MO Center= -1.2D-01, -5.1D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.187802 18 O px 390 0.180244 18 O px
95 -0.168202 4 O py 126 -0.151099 5 C s
Vector 47 Occ=2.000000D+00 E=-3.221470D-01
MO Center= 1.5D+00, 2.5D-01, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.184797 17 O px 357 0.182432 17 O px
359 0.169923 17 O pz 387 0.168795 18 O py
363 0.163685 17 O pz 358 0.158755 17 O py
Vector 48 Occ=2.000000D+00 E=-3.179013D-01
MO Center= -6.8D-01, -1.4D+00, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.239914 4 O px 66 -0.216222 3 O py
98 0.215634 4 O px 70 -0.208012 3 O py
237 -0.188500 10 N s 90 0.167527 4 O px
Vector 49 Occ=2.000000D+00 E=-3.077760D-01
MO Center= -4.0D-01, -7.3D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.216056 1 N pz 13 0.180977 1 N pz
67 -0.171018 3 O pz 335 0.163952 16 N s
236 0.159738 10 N pz 71 -0.153796 3 O pz
237 -0.152744 10 N s
Vector 50 Occ=2.000000D+00 E=-2.886275D-01
MO Center= -6.6D-01, 6.5D-01, -5.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.243364 7 N py 182 0.234176 7 N py
185 -0.168574 7 N px 178 0.160153 7 N py
Vector 51 Occ=0.000000D+00 E=-8.598273D-02
MO Center= 2.2D+00, 6.5D-01, 6.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.475351 6 C s 334 0.340701 16 N pz
330 0.289657 16 N pz 332 -0.283702 16 N px
328 -0.238750 16 N px 286 -0.215322 13 C s
363 -0.211039 17 O pz 392 -0.202238 18 O pz
130 -0.201012 5 C s 326 0.191747 16 N pz
Vector 52 Occ=0.000000D+00 E=-7.376671D-02
MO Center= -1.3D+00, -1.9D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.603587 5 C s 159 -0.518284 6 C s
43 0.422395 2 N s 237 -0.317442 10 N s
42 -0.310192 2 N pz 38 -0.267717 2 N pz
16 0.263268 1 N py 41 0.230926 2 N py
286 0.230398 13 C s 40 -0.223952 2 N px
Vector 53 Occ=0.000000D+00 E=-3.180049D-02
MO Center= -2.0D+00, 1.9D+00, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.901050 13 C s 159 2.368738 6 C s
441 -0.883079 20 H s 43 -0.787646 2 N s
315 -0.722221 15 H s 207 -0.682003 8 H s
335 -0.683747 16 N s 217 -0.548199 9 H s
305 -0.539201 14 H s 155 0.515982 6 C s
Vector 54 Occ=0.000000D+00 E=-4.926526D-03
MO Center= -4.0D-01, 1.5D+00, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.067236 13 C s 217 -2.163647 9 H s
159 1.896154 6 C s 305 -1.483685 14 H s
256 -1.066320 11 H s 441 0.955391 20 H s
14 -0.888798 1 N s 237 -0.874048 10 N s
132 -0.726334 5 C py 160 0.724848 6 C px
Vector 55 Occ=0.000000D+00 E=-1.072651D-03
MO Center= 1.9D-01, 1.6D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.257435 6 C s 130 -3.727204 5 C s
315 3.382620 15 H s 286 -3.330085 13 C s
266 1.776788 12 H s 289 1.717779 13 C pz
217 -1.434569 9 H s 207 -1.109930 8 H s
305 -0.925739 14 H s 131 0.872154 5 C px
Vector 56 Occ=0.000000D+00 E= 8.157836D-03
MO Center= 1.9D-01, 9.2D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.933544 5 C s 286 -6.015552 13 C s
266 -2.531186 12 H s 315 1.818844 15 H s
305 1.603157 14 H s 14 -1.549419 1 N s
256 -1.455613 11 H s 126 1.418830 5 C s
239 1.100339 10 N py 207 -1.050766 8 H s
Vector 57 Occ=0.000000D+00 E= 1.766429D-02
MO Center= -1.9D+00, 7.2D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.962211 8 H s 159 -2.100288 6 C s
160 1.720773 6 C px 188 -1.609751 7 N s
217 -1.607246 9 H s 161 1.509662 6 C py
130 1.296715 5 C s 335 -0.892210 16 N s
422 0.819427 19 O s 256 -0.757106 11 H s
Vector 58 Occ=0.000000D+00 E= 2.730980D-02
MO Center= 4.3D-01, 7.0D-02, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.139407 6 C s 256 3.604855 11 H s
188 -3.156009 7 N s 217 -3.024973 9 H s
130 -2.835210 5 C s 315 -2.358141 15 H s
305 2.249716 14 H s 286 -2.196992 13 C s
266 -2.119446 12 H s 160 1.867701 6 C px
Vector 59 Occ=0.000000D+00 E= 3.188487D-02
MO Center= -3.9D-01, -8.0D-02, 2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.018217 13 C s 256 -3.642899 11 H s
207 -3.430187 8 H s 266 3.155071 12 H s
130 -2.909970 5 C s 131 2.633362 5 C px
160 -2.571341 6 C px 288 -2.319084 13 C py
132 -2.088801 5 C py 188 -2.037893 7 N s
Vector 60 Occ=0.000000D+00 E= 3.780658D-02
MO Center= 2.2D-01, 1.1D+00, -5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.683396 5 C s 305 -5.016330 14 H s
266 -4.827727 12 H s 159 -3.883256 6 C s
315 3.738547 15 H s 286 3.639201 13 C s
289 3.454796 13 C pz 256 3.072981 11 H s
132 2.717240 5 C py 237 -2.476826 10 N s
Vector 61 Occ=0.000000D+00 E= 4.102789D-02
MO Center= 8.5D-01, 1.2D+00, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.119387 6 C s 286 -4.334780 13 C s
305 2.634350 14 H s 160 2.222341 6 C px
217 -2.155262 9 H s 207 2.093289 8 H s
289 -2.037022 13 C pz 287 1.979995 13 C px
43 -1.787698 2 N s 256 -1.362764 11 H s
Vector 62 Occ=0.000000D+00 E= 5.326239D-02
MO Center= -5.2D-01, -1.0D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.759338 6 C s 188 -3.850216 7 N s
286 3.295793 13 C s 162 -2.342807 6 C pz
256 -2.160297 11 H s 43 -1.992480 2 N s
160 1.948064 6 C px 14 -1.895397 1 N s
130 1.335465 5 C s 315 -1.306295 15 H s
Vector 63 Occ=0.000000D+00 E= 6.930751D-02
MO Center= -2.7D-01, 5.4D-01, -7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.333385 6 C s 130 4.464662 5 C s
266 -4.276642 12 H s 188 -2.972741 7 N s
14 -2.895198 1 N s 162 -2.647800 6 C pz
133 -2.418061 5 C pz 132 1.953086 5 C py
217 1.674438 9 H s 288 1.477336 13 C py
Vector 64 Occ=0.000000D+00 E= 7.261425D-02
MO Center= -6.8D-01, 1.5D+00, 8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -5.180411 13 C s 237 5.065435 10 N s
217 4.099430 9 H s 130 -3.855686 5 C s
315 -3.597458 15 H s 289 -3.394887 13 C pz
14 3.283931 1 N s 305 3.296131 14 H s
422 2.828491 19 O s 159 -2.358502 6 C s
Vector 65 Occ=0.000000D+00 E= 8.487452D-02
MO Center= -4.8D-01, 3.6D-01, 8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.586427 5 C s 207 -5.105572 8 H s
160 -4.227778 6 C px 237 -3.899599 10 N s
131 -3.828499 5 C px 159 2.766068 6 C s
188 -2.750871 7 N s 287 2.705247 13 C px
256 2.213268 11 H s 266 -2.073783 12 H s
Vector 66 Occ=0.000000D+00 E= 8.879388D-02
MO Center= -4.3D-01, 3.0D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.182397 5 C s 159 -12.663586 6 C s
160 -5.708114 6 C px 43 4.740261 2 N s
207 -4.301581 8 H s 133 3.631707 5 C pz
217 3.453563 9 H s 287 -2.322384 13 C px
132 2.277410 5 C py 256 -2.278104 11 H s
Vector 67 Occ=0.000000D+00 E= 9.092115D-02
MO Center= 6.5D-02, 1.0D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.596649 13 C s 159 8.259815 6 C s
237 -7.078652 10 N s 188 -6.449174 7 N s
315 -6.383670 15 H s 217 -4.756069 9 H s
14 -3.964377 1 N s 289 -3.703378 13 C pz
160 3.594911 6 C px 305 3.101935 14 H s
Vector 68 Occ=0.000000D+00 E= 9.638784D-02
MO Center= 2.3D-01, -6.1D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.123341 5 C s 159 -8.901308 6 C s
335 -7.231047 16 N s 43 -5.004006 2 N s
131 -4.819486 5 C px 256 4.309380 11 H s
207 4.226165 8 H s 237 4.031923 10 N s
132 3.950806 5 C py 240 3.217780 10 N pz
Vector 69 Occ=0.000000D+00 E= 9.801338D-02
MO Center= 3.5D-01, 8.4D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.557153 6 C s 266 6.112258 12 H s
188 -5.649446 7 N s 286 -5.645908 13 C s
305 -4.632044 14 H s 288 4.481375 13 C py
335 3.655069 16 N s 160 3.414642 6 C px
256 -3.212239 11 H s 237 3.075739 10 N s
Vector 70 Occ=0.000000D+00 E= 1.026089D-01
MO Center= -2.7D-01, -7.9D-01, -5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.829073 1 N s 188 -5.167662 7 N s
132 4.739684 5 C py 256 4.273458 11 H s
335 -4.144726 16 N s 45 -3.693405 2 N py
44 -3.333214 2 N px 159 -3.336792 6 C s
72 -3.009528 3 O s 266 -2.353457 12 H s
Vector 71 Occ=0.000000D+00 E= 1.048543D-01
MO Center= 4.5D-01, 1.3D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.777926 13 C s 130 -17.580028 5 C s
14 7.104567 1 N s 132 -5.139387 5 C py
237 4.559189 10 N s 315 -4.575557 15 H s
239 -4.157492 10 N py 159 -4.049677 6 C s
288 -3.884860 13 C py 393 -3.400687 18 O s
Vector 72 Occ=0.000000D+00 E= 1.116609D-01
MO Center= -7.8D-01, 1.2D+00, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.921796 6 C s 286 -13.029600 13 C s
237 11.989906 10 N s 130 -10.363623 5 C s
43 -7.898544 2 N s 162 -4.863942 6 C pz
335 -4.646043 16 N s 14 3.984781 1 N s
133 -3.832538 5 C pz 16 -3.753868 1 N py
Vector 73 Occ=0.000000D+00 E= 1.142850D-01
MO Center= -1.8D-01, 7.7D-01, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.745921 9 H s 159 -7.721976 6 C s
14 6.089587 1 N s 43 -5.815747 2 N s
162 -5.348011 6 C pz 237 -4.428484 10 N s
266 3.873186 12 H s 131 3.611321 5 C px
130 -3.014109 5 C s 238 -2.988580 10 N px
Vector 74 Occ=0.000000D+00 E= 1.186226D-01
MO Center= 7.4D-01, 1.6D-01, 5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.249902 5 C s 286 -8.020177 13 C s
256 -6.011940 11 H s 159 -4.862459 6 C s
337 3.707614 16 N py 393 -3.534314 18 O s
207 3.428435 8 H s 133 3.386186 5 C pz
43 3.321993 2 N s 305 3.162269 14 H s
Vector 75 Occ=0.000000D+00 E= 1.209356D-01
MO Center= -7.5D-01, 1.4D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.711024 5 C s 207 -6.133503 8 H s
160 -5.468472 6 C px 188 4.882769 7 N s
217 4.501223 9 H s 315 -2.558056 15 H s
286 2.517256 13 C s 72 -2.325093 3 O s
189 2.157076 7 N px 256 -2.060026 11 H s
Vector 76 Occ=0.000000D+00 E= 1.227619D-01
MO Center= -1.3D-01, 3.4D-01, -9.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.578872 5 C s 266 -6.210083 12 H s
43 -5.787040 2 N s 207 4.736055 8 H s
159 -4.556694 6 C s 288 4.499982 13 C py
286 -4.443991 13 C s 160 3.983305 6 C px
335 3.685134 16 N s 14 3.531439 1 N s
Vector 77 Occ=0.000000D+00 E= 1.291447D-01
MO Center= -5.8D-02, 6.6D-01, -6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.448199 6 C s 130 -12.235885 5 C s
289 -8.620532 13 C pz 266 7.959956 12 H s
315 -7.967088 15 H s 160 7.439382 6 C px
237 6.937777 10 N s 305 6.273278 14 H s
43 -5.490642 2 N s 286 -5.488825 13 C s
Vector 78 Occ=0.000000D+00 E= 1.304858D-01
MO Center= -8.1D-01, -4.4D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.907044 7 N s 207 3.806712 8 H s
422 -3.686064 19 O s 286 -3.579844 13 C s
237 3.405342 10 N s 160 3.309245 6 C px
101 3.116339 4 O s 335 -2.946042 16 N s
315 2.707739 15 H s 133 -2.604670 5 C pz
Vector 79 Occ=0.000000D+00 E= 1.371905D-01
MO Center= 1.5D-01, -4.7D-02, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.657177 6 C s 256 -6.487440 11 H s
305 4.997442 14 H s 188 -4.806226 7 N s
131 4.569033 5 C px 132 -4.267509 5 C py
337 -3.669278 16 N py 126 3.621114 5 C s
239 3.168677 10 N py 364 -3.088571 17 O s
Vector 80 Occ=0.000000D+00 E= 1.418672D-01
MO Center= 5.0D-01, 1.9D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.439358 13 C s 159 -10.057853 6 C s
256 -6.193752 11 H s 132 -5.007421 5 C py
289 4.678783 13 C pz 305 -4.683337 14 H s
160 -4.096677 6 C px 14 4.031284 1 N s
72 -4.026648 3 O s 364 -3.776538 17 O s
Vector 81 Occ=0.000000D+00 E= 1.520800D-01
MO Center= -3.5D-01, 4.7D-01, -2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.736441 7 N s 14 9.335297 1 N s
159 -9.170958 6 C s 422 -7.568415 19 O s
237 -6.349765 10 N s 335 5.920358 16 N s
337 -4.811400 16 N py 266 4.658638 12 H s
364 -4.398352 17 O s 162 4.271538 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.624166D-01
MO Center= -1.3D-02, -2.0D-02, 3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.506807 2 N s 14 -10.916890 1 N s
159 -9.453989 6 C s 286 8.315166 13 C s
16 6.137414 1 N py 44 6.075626 2 N px
130 -5.186834 5 C s 101 -3.576979 4 O s
72 3.193408 3 O s 45 3.153413 2 N py
Vector 83 Occ=0.000000D+00 E= 1.668487D-01
MO Center= -3.1D-01, -5.9D-01, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.216574 2 N s 14 -9.945743 1 N s
46 7.298481 2 N pz 72 -6.766722 3 O s
101 6.525879 4 O s 45 6.302470 2 N py
132 -6.031812 5 C py 130 -5.371259 5 C s
16 4.231404 1 N py 289 -3.859389 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.685783D-01
MO Center= 5.8D-01, 1.0D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.392748 5 C s 159 -15.980504 6 C s
237 -11.765327 10 N s 335 10.482049 16 N s
337 6.896032 16 N py 14 6.296955 1 N s
393 -6.317406 18 O s 364 5.239533 17 O s
160 -5.209181 6 C px 44 -5.000014 2 N px
Vector 85 Occ=0.000000D+00 E= 1.771186D-01
MO Center= -8.6D-01, -2.7D-02, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.459664 13 C s 130 -11.474956 5 C s
188 -11.081839 7 N s 422 6.866082 19 O s
288 -6.015747 13 C py 155 5.698706 6 C s
190 4.595184 7 N py 159 -3.957047 6 C s
282 3.559121 13 C s 191 3.237347 7 N pz
Vector 86 Occ=0.000000D+00 E= 1.782599D-01
MO Center= -2.9D-01, 5.6D-01, -8.2D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -6.341393 16 N s 130 5.961287 5 C s
43 5.788813 2 N s 159 -4.766247 6 C s
286 3.813556 13 C s 14 -3.604172 1 N s
288 -2.588044 13 C py 162 2.211011 6 C pz
238 2.176073 10 N px 45 1.872033 2 N py
Vector 87 Occ=0.000000D+00 E= 1.866601D-01
MO Center= 2.5D-01, 4.0D-01, 1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.887194 10 N s 335 -10.734084 16 N s
188 6.754984 7 N s 286 -5.391713 13 C s
43 5.088633 2 N s 282 -4.806486 13 C s
240 3.397834 10 N pz 131 3.232614 5 C px
161 3.178774 6 C py 266 3.014693 12 H s
Vector 88 Occ=0.000000D+00 E= 1.928487D-01
MO Center= 4.5D-01, 4.7D-02, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.044792 2 N s 14 -10.282140 1 N s
188 9.094795 7 N s 130 7.681530 5 C s
238 5.931551 10 N px 286 -5.769423 13 C s
237 -4.380185 10 N s 126 3.999456 5 C s
217 -3.717594 9 H s 256 3.712391 11 H s
Vector 89 Occ=0.000000D+00 E= 2.046912D-01
MO Center= 1.1D+00, 4.2D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -8.910778 10 N s 159 8.515012 6 C s
188 -7.449785 7 N s 335 6.560078 16 N s
286 5.411113 13 C s 337 -4.121038 16 N py
266 -3.798313 12 H s 43 -3.744592 2 N s
338 -3.372440 16 N pz 393 3.241378 18 O s
Vector 90 Occ=0.000000D+00 E= 2.066665D-01
MO Center= -2.7D-01, 5.1D-01, -7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.374917 2 N s 286 15.500208 13 C s
130 -13.957689 5 C s 159 -10.388589 6 C s
16 5.654264 1 N py 15 5.123731 1 N px
160 -4.037273 6 C px 238 3.502736 10 N px
131 3.469226 5 C px 288 -3.472977 13 C py
Vector 91 Occ=0.000000D+00 E= 2.091992D-01
MO Center= 4.2D-02, -6.2D-02, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.768589 2 N s 131 4.680138 5 C px
188 3.747952 7 N s 337 3.695786 16 N py
289 -3.324452 13 C pz 256 -3.098187 11 H s
393 -3.064961 18 O s 159 2.883286 6 C s
315 -2.853897 15 H s 364 2.664973 17 O s
Vector 92 Occ=0.000000D+00 E= 2.217878D-01
MO Center= -2.5D-01, 1.1D+00, -8.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.176806 16 N s 286 -8.853219 13 C s
159 -8.477155 6 C s 160 -6.382177 6 C px
188 4.831465 7 N s 207 -4.825498 8 H s
130 4.275841 5 C s 282 -3.982050 13 C s
43 3.722342 2 N s 337 3.729529 16 N py
Vector 93 Occ=0.000000D+00 E= 2.229461D-01
MO Center= -1.7D-01, -5.3D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.423006 5 C s 159 6.345280 6 C s
14 -5.058064 1 N s 133 4.694034 5 C pz
44 4.373184 2 N px 15 -4.297025 1 N px
188 -4.039711 7 N s 72 3.826642 3 O s
337 3.700031 16 N py 162 -3.658548 6 C pz
Vector 94 Occ=0.000000D+00 E= 2.310632D-01
MO Center= -4.8D-01, 3.3D-01, 5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 5.236202 16 N s 43 5.017237 2 N s
237 -4.965138 10 N s 161 4.929637 6 C py
191 -4.313541 7 N pz 287 3.735084 13 C px
130 -3.668538 5 C s 17 3.383982 1 N pz
131 -3.180279 5 C px 207 -3.023823 8 H s
Vector 95 Occ=0.000000D+00 E= 2.380352D-01
MO Center= -2.2D-01, 3.9D-01, -5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.641698 6 C s 286 -17.286544 13 C s
160 9.749035 6 C px 43 -8.277325 2 N s
130 -6.134643 5 C s 16 -5.367572 1 N py
335 -4.785117 16 N s 289 -4.737107 13 C pz
188 -4.508332 7 N s 207 4.476370 8 H s
Vector 96 Occ=0.000000D+00 E= 2.398722D-01
MO Center= 6.9D-03, -1.0D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.538404 16 N s 159 -6.753499 6 C s
132 5.963581 5 C py 239 4.110392 10 N py
238 -3.978832 10 N px 130 3.957476 5 C s
288 3.589892 13 C py 237 -3.374365 10 N s
191 3.299348 7 N pz 286 -3.128055 13 C s
Vector 97 Occ=0.000000D+00 E= 2.433882D-01
MO Center= -2.5D-01, 2.4D-02, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.818057 5 C s 159 -15.444058 6 C s
335 -10.725595 16 N s 14 -8.501860 1 N s
132 6.689639 5 C py 131 -5.498007 5 C px
162 4.482778 6 C pz 207 4.238266 8 H s
133 3.993505 5 C pz 189 -3.833874 7 N px
Vector 98 Occ=0.000000D+00 E= 2.522956D-01
MO Center= -1.5D-01, 2.7D-01, 7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.798716 6 C s 130 -25.659365 5 C s
160 8.431908 6 C px 217 -7.095419 9 H s
14 -7.024226 1 N s 15 5.915917 1 N px
188 -5.689208 7 N s 155 5.161886 6 C s
132 -5.076739 5 C py 17 -4.282566 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.591352D-01
MO Center= -2.3D-01, -2.9D-01, -2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.831498 16 N s 188 -9.049789 7 N s
190 6.634725 7 N py 422 6.060207 19 O s
43 6.019568 2 N s 238 -6.014092 10 N px
286 -5.928196 13 C s 16 5.354547 1 N py
159 -4.647887 6 C s 160 -3.259506 6 C px
Vector 100 Occ=0.000000D+00 E= 2.619284D-01
MO Center= 1.4D-01, 5.6D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 25.833630 13 C s 130 -23.280010 5 C s
14 10.936622 1 N s 335 -10.472521 16 N s
159 -9.391279 6 C s 188 -8.448687 7 N s
288 -5.841785 13 C py 238 5.729090 10 N px
132 -5.249751 5 C py 16 4.788414 1 N py
Vector 101 Occ=0.000000D+00 E= 2.643049D-01
MO Center= 2.8D-01, 3.7D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 29.247441 13 C s 159 -16.635745 6 C s
288 -7.929739 13 C py 160 -7.752653 6 C px
335 -6.343698 16 N s 337 -5.570220 16 N py
289 5.474145 13 C pz 161 -5.012855 6 C py
130 4.665521 5 C s 207 -4.568516 8 H s
Vector 102 Occ=0.000000D+00 E= 2.680515D-01
MO Center= 6.5D-01, 6.6D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.446607 13 C s 237 -14.227234 10 N s
159 -9.363891 6 C s 14 8.754030 1 N s
335 7.119388 16 N s 43 -6.607905 2 N s
289 5.334943 13 C pz 160 -4.952326 6 C px
337 4.515341 16 N py 16 -4.222543 1 N py
Vector 103 Occ=0.000000D+00 E= 2.799509D-01
MO Center= -8.2D-02, -1.0D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.768482 5 C s 237 -6.943209 10 N s
43 -6.355482 2 N s 286 -4.680900 13 C s
14 4.606176 1 N s 159 4.123652 6 C s
335 -4.118747 16 N s 239 3.067429 10 N py
160 -2.964300 6 C px 238 2.924641 10 N px
Vector 104 Occ=0.000000D+00 E= 2.823366D-01
MO Center= 7.4D-01, 3.1D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.111906 5 C s 237 -14.476442 10 N s
335 11.103189 16 N s 133 6.163131 5 C pz
286 -5.306259 13 C s 289 -4.992264 13 C pz
337 4.853745 16 N py 393 -4.300042 18 O s
160 -3.997959 6 C px 336 -3.778793 16 N px
Vector 105 Occ=0.000000D+00 E= 2.832567D-01
MO Center= 1.2D-01, 5.4D-01, 9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.310162 16 N s 237 -14.252076 10 N s
286 8.916568 13 C s 191 8.101799 7 N pz
289 -8.046855 13 C pz 14 -7.635419 1 N s
315 -6.588619 15 H s 159 -6.274791 6 C s
422 6.054625 19 O s 160 -5.893567 6 C px
Vector 106 Occ=0.000000D+00 E= 2.948628D-01
MO Center= 4.3D-02, 2.7D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.936442 13 C s 335 -21.311415 16 N s
14 -11.423561 1 N s 237 11.198877 10 N s
239 -8.468484 10 N py 188 -7.791682 7 N s
240 5.847422 10 N pz 16 -4.861381 1 N py
288 -4.632931 13 C py 238 4.382089 10 N px
Vector 107 Occ=0.000000D+00 E= 2.959004D-01
MO Center= -6.6D-01, -6.5D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.831419 2 N s 130 -22.567079 5 C s
14 -19.598044 1 N s 132 -8.905182 5 C py
16 8.853484 1 N py 237 8.766979 10 N s
131 8.043116 5 C px 15 7.466546 1 N px
101 -7.186976 4 O s 44 6.931957 2 N px
Vector 108 Occ=0.000000D+00 E= 3.012741D-01
MO Center= -1.6D-01, 1.3D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -30.882372 16 N s 237 28.580593 10 N s
159 15.895260 6 C s 43 -15.174109 2 N s
286 -11.995700 13 C s 188 -10.073098 7 N s
240 8.666713 10 N pz 162 -6.691829 6 C pz
207 -6.213467 8 H s 338 6.094550 16 N pz
Vector 109 Occ=0.000000D+00 E= 3.084907D-01
MO Center= 4.1D-01, 7.1D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.174434 7 N s 159 -16.203351 6 C s
43 -13.141894 2 N s 14 12.050568 1 N s
237 10.915526 10 N s 239 -9.060087 10 N py
337 8.055030 16 N py 130 -7.388325 5 C s
16 -5.947232 1 N py 155 -4.939641 6 C s
Vector 110 Occ=0.000000D+00 E= 3.130280D-01
MO Center= -1.9D-02, -3.3D-01, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.340837 2 N s 335 -25.229833 16 N s
14 -21.704910 1 N s 130 19.745974 5 C s
16 9.664432 1 N py 286 -7.757373 13 C s
237 7.675870 10 N s 45 7.168601 2 N py
188 -6.989807 7 N s 46 6.722135 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.162366D-01
MO Center= -1.4D-01, -9.1D-01, -5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.190733 2 N s 14 -12.984877 1 N s
15 10.815953 1 N px 132 9.683048 5 C py
256 9.202912 11 H s 131 -8.105820 5 C px
160 -8.055129 6 C px 335 -7.838656 16 N s
130 7.364211 5 C s 266 -6.830389 12 H s
Vector 112 Occ=0.000000D+00 E= 3.185477D-01
MO Center= 6.9D-01, 4.0D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.194528 2 N s 266 7.775843 12 H s
133 6.683314 5 C pz 289 6.091397 13 C pz
16 5.077093 1 N py 14 -4.990399 1 N s
130 -4.802054 5 C s 131 4.553033 5 C px
237 -4.290841 10 N s 188 -4.246354 7 N s
Vector 113 Occ=0.000000D+00 E= 3.229165D-01
MO Center= 2.9D-01, -8.9D-01, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 23.707505 16 N s 237 -17.567287 10 N s
43 17.339202 2 N s 14 -10.481349 1 N s
286 -7.279414 13 C s 188 6.817137 7 N s
45 6.490853 2 N py 336 -6.468677 16 N px
44 6.101552 2 N px 15 5.901296 1 N px
Vector 114 Occ=0.000000D+00 E= 3.304976D-01
MO Center= 4.0D-01, -1.3D-02, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.191139 16 N s 237 -9.147895 10 N s
289 8.804233 13 C pz 43 -8.203740 2 N s
240 -7.025562 10 N pz 14 6.367724 1 N s
315 6.371211 15 H s 131 -5.746223 5 C px
130 4.822743 5 C s 265 -4.680067 12 H s
Vector 115 Occ=0.000000D+00 E= 3.331471D-01
MO Center= 3.7D-01, -2.5D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.620606 16 N s 159 -13.855210 6 C s
43 13.065458 2 N s 14 -8.869625 1 N s
237 -8.374877 10 N s 160 -8.278235 6 C px
238 -6.813041 10 N px 289 6.082481 13 C pz
393 -5.749672 18 O s 17 5.464598 1 N pz
Vector 116 Occ=0.000000D+00 E= 3.395743D-01
MO Center= -4.7D-03, -4.9D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.359919 2 N s 14 16.774507 1 N s
188 -16.319618 7 N s 335 11.357034 16 N s
422 8.939147 19 O s 17 -5.639872 1 N pz
45 -4.992055 2 N py 238 -4.860077 10 N px
44 -4.801582 2 N px 191 4.605429 7 N pz
Vector 117 Occ=0.000000D+00 E= 3.417920D-01
MO Center= -2.7D-01, 1.9D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 8.257109 19 O s 286 -6.373150 13 C s
130 6.177407 5 C s 14 5.959573 1 N s
16 5.577810 1 N py 440 -5.480215 20 H s
424 4.845961 19 O py 338 4.723162 16 N pz
132 4.686301 5 C py 131 -4.547427 5 C px
Vector 118 Occ=0.000000D+00 E= 3.470653D-01
MO Center= 1.4D-01, 4.8D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.966584 6 C s 188 -18.948054 7 N s
335 8.445101 16 N s 286 8.184457 13 C s
130 -7.182000 5 C s 14 -6.315041 1 N s
162 -6.308575 6 C pz 16 5.565052 1 N py
338 -5.445807 16 N pz 239 -5.106636 10 N py
Vector 119 Occ=0.000000D+00 E= 3.507992D-01
MO Center= -4.4D-01, -1.0D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.600143 2 N s 16 9.467467 1 N py
159 -8.186152 6 C s 101 -7.870832 4 O s
337 6.815178 16 N py 393 -5.217381 18 O s
130 -4.955282 5 C s 17 4.355017 1 N pz
44 4.341378 2 N px 237 -4.353675 10 N s
Vector 120 Occ=0.000000D+00 E= 3.574452D-01
MO Center= -6.7D-01, -5.5D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.256732 5 C s 43 19.593526 2 N s
159 -19.671979 6 C s 188 19.639681 7 N s
237 -11.198370 10 N s 72 -8.350496 3 O s
286 -8.216630 13 C s 14 -8.084085 1 N s
126 8.026059 5 C s 289 7.267171 13 C pz
Vector 121 Occ=0.000000D+00 E= 3.641492D-01
MO Center= 7.1D-01, 8.9D-02, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.212893 5 C s 237 -11.234035 10 N s
159 -8.310246 6 C s 43 -8.072721 2 N s
14 6.781008 1 N s 364 5.967637 17 O s
393 5.554905 18 O s 15 -5.362637 1 N px
217 5.319427 9 H s 238 -5.226646 10 N px
Vector 122 Occ=0.000000D+00 E= 3.718697D-01
MO Center= 5.3D-01, 6.2D-02, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 24.176566 10 N s 335 -19.979359 16 N s
43 -16.216118 2 N s 130 14.297496 5 C s
188 -13.578281 7 N s 338 9.271025 16 N pz
336 7.568429 16 N px 159 7.238265 6 C s
240 6.352270 10 N pz 393 -5.934881 18 O s
Vector 123 Occ=0.000000D+00 E= 3.799892D-01
MO Center= 1.1D-01, 6.0D-01, 1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.342132 7 N s 237 15.620504 10 N s
14 -13.765581 1 N s 335 -13.703503 16 N s
422 -10.208387 19 O s 282 -9.490990 13 C s
286 7.235791 13 C s 191 -7.087864 7 N pz
336 7.083767 16 N px 190 -6.855673 7 N py
Vector 124 Occ=0.000000D+00 E= 3.909537D-01
MO Center= 7.5D-02, -1.1D+00, 6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.433590 1 N s 43 -27.403511 2 N s
130 -19.648431 5 C s 286 14.767074 13 C s
16 -14.086901 1 N py 335 12.235650 16 N s
45 -11.312074 2 N py 364 -11.158767 17 O s
188 -9.355708 7 N s 237 8.934151 10 N s
Vector 125 Occ=0.000000D+00 E= 4.038193D-01
MO Center= -2.8D-01, -7.0D-01, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.873095 4 O s 237 -12.888306 10 N s
159 -12.178324 6 C s 43 -11.955637 2 N s
14 11.582760 1 N s 335 8.540789 16 N s
44 -7.958447 2 N px 46 6.863995 2 N pz
188 6.478530 7 N s 240 -5.569126 10 N pz
Vector 126 Occ=0.000000D+00 E= 4.083993D-01
MO Center= 1.4D-01, -4.0D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.248316 2 N s 159 -19.275462 6 C s
286 16.267604 13 C s 130 -10.619348 5 C s
237 9.348571 10 N s 14 -8.809041 1 N s
17 7.813287 1 N pz 155 -7.623216 6 C s
188 6.779095 7 N s 16 6.228990 1 N py
Vector 127 Occ=0.000000D+00 E= 4.209499D-01
MO Center= 4.1D-01, -3.1D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.222590 2 N s 237 -27.068591 10 N s
335 23.152487 16 N s 14 -14.333945 1 N s
422 -9.998511 19 O s 15 8.878437 1 N px
45 8.431682 2 N py 188 8.140570 7 N s
336 -7.808396 16 N px 16 7.598844 1 N py
Vector 128 Occ=0.000000D+00 E= 4.241458D-01
MO Center= -7.1D-01, 1.9D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -31.220657 2 N s 14 28.552847 1 N s
335 19.733027 16 N s 422 -18.274998 19 O s
188 17.582790 7 N s 130 14.745092 5 C s
237 -13.114536 10 N s 15 -12.854992 1 N px
286 -12.878838 13 C s 16 -10.211327 1 N py
Vector 129 Occ=0.000000D+00 E= 4.373037D-01
MO Center= -1.4D-01, 5.1D-02, 6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 33.321067 16 N s 188 -29.789269 7 N s
422 21.850352 19 O s 364 -11.586998 17 O s
238 -10.792574 10 N px 72 -8.801882 3 O s
14 -8.384480 1 N s 190 8.179218 7 N py
155 7.782056 6 C s 338 -7.457224 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.542348D-01
MO Center= 3.8D-01, 9.4D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 -10.843778 18 O s 364 10.677973 17 O s
337 9.561653 16 N py 422 9.302556 19 O s
159 -8.553989 6 C s 282 7.706755 13 C s
188 -7.388345 7 N s 286 7.242334 13 C s
184 -5.332471 7 N s 43 4.991933 2 N s
Vector 131 Occ=0.000000D+00 E= 4.692567D-01
MO Center= -5.2D-01, -5.8D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.308479 3 O s 101 -15.364606 4 O s
188 -14.388511 7 N s 422 11.587834 19 O s
335 11.120359 16 N s 44 10.680675 2 N px
46 -10.324619 2 N pz 237 -9.522128 10 N s
393 -9.443089 18 O s 130 9.242123 5 C s
Vector 132 Occ=0.000000D+00 E= 4.746900D-01
MO Center= 6.4D-01, -4.4D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 16.490171 17 O s 393 -16.122483 18 O s
337 15.186314 16 N py 101 13.377212 4 O s
72 -11.997014 3 O s 286 -9.993978 13 C s
130 8.081067 5 C s 44 -7.561374 2 N px
46 7.223492 2 N pz 188 -3.423657 7 N s
Vector 133 Occ=0.000000D+00 E= 4.968511D-01
MO Center= -2.1D-02, 5.9D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.741680 16 N s 286 -12.977408 13 C s
43 7.405222 2 N s 422 7.360136 19 O s
237 -7.116203 10 N s 282 -5.963211 13 C s
364 -5.293751 17 O s 240 -5.076400 10 N pz
16 4.899363 1 N py 238 -4.626296 10 N px
Vector 134 Occ=0.000000D+00 E= 5.046215D-01
MO Center= -4.0D-01, 4.7D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.875059 6 C s 155 14.740480 6 C s
188 -9.703226 7 N s 130 -8.191194 5 C s
10 -6.236084 1 N s 132 -5.833578 5 C py
126 5.280189 5 C s 422 5.173823 19 O s
393 4.995304 18 O s 184 -4.840233 7 N s
center of mass
--------------
x = 0.06715012 y = -0.07165160 z = 0.00815289
moments of inertia (a.u.)
------------------
1927.021973215639 -631.400879876514 -397.884973368979
-631.400879876514 2320.208380346114 -124.272511844110
-397.884973368979 -124.272511844110 3443.663547302704
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.718694 -2.205260 -2.205260 3.691827
1 0 1 0 1.727854 1.670125 1.670125 -1.612395
1 0 0 1 -0.432745 0.179134 0.179134 -0.791014
2 2 0 0 -62.465685 -523.493254 -523.493254 984.520823
2 1 1 0 -8.017757 -157.787733 -157.787733 307.557708
2 1 0 1 -3.612497 -100.014023 -100.014023 196.415550
2 0 2 0 -60.721873 -427.684937 -427.684937 794.648000
2 0 1 1 -3.261947 -31.645333 -31.645333 60.028720
2 0 0 2 -55.529373 -138.096372 -138.096372 220.663371
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.955540 -1.573087 0.384044 0.000144 0.000345 -0.000102
2 N -2.428127 -3.624015 -0.312912 0.000039 -0.000314 -0.000164
3 O -4.422517 -3.944196 0.811321 0.000071 -0.000029 -0.000176
4 O -1.542743 -5.001689 -1.949421 -0.000223 -0.000046 0.000093
5 C 1.116620 -0.975846 -1.393564 0.000287 0.000002 0.000775
6 C -2.256319 0.610809 1.526629 0.000242 0.000296 0.000266
7 N -2.092314 2.844224 -0.057585 -0.000494 -0.000328 -0.000554
8 H -4.207870 0.082925 1.845049 0.000058 -0.000186 0.000076
9 H -1.380884 1.074474 3.331939 -0.000198 0.000144 -0.000012
10 N 2.244975 1.393389 -0.640462 -0.000474 -0.000297 -0.000739
11 H 2.516048 -2.462810 -1.370724 -0.000051 -0.000117 -0.000177
12 H 0.376223 -0.743538 -3.299871 0.000004 0.000128 -0.000081
13 C 0.528370 3.591392 -0.487192 0.001208 -0.000219 0.000365
14 H 1.165034 4.764782 1.068434 -0.000108 0.000047 0.000046
15 H 0.599555 4.666708 -2.233372 -0.000219 0.000023 -0.000027
16 N 4.193230 1.267518 1.171911 0.000042 0.000257 0.000382
17 O 5.149073 -0.792851 1.552435 -0.000118 -0.000040 -0.000167
18 O 4.833723 3.268485 2.131069 -0.000057 0.000057 -0.000022
19 O -3.236462 2.240224 -2.458112 0.000034 0.000340 0.000286
20 H -4.692458 3.330939 -2.521005 -0.000187 -0.000063 -0.000066
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.48 | 507.11 |
----------------------------------------
| WALL | 0.47 | 507.29 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -768.36781896 -1.8D-05 0.00043 0.00010 0.01595 0.04597 35752.6
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 1.38606 0.00043
2 Stretch 1 5 1.47890 -0.00010
3 Stretch 1 6 1.47478 0.00012
4 Stretch 2 3 1.22330 -0.00014
5 Stretch 2 4 1.22514 -0.00013
6 Stretch 5 10 1.44472 -0.00017
7 Stretch 5 11 1.08061 0.00005
8 Stretch 5 12 1.08915 0.00009
9 Stretch 6 7 1.45160 -0.00006
10 Stretch 6 8 1.08302 0.00000
11 Stretch 6 9 1.08971 -0.00006
12 Stretch 7 13 1.45988 0.00037
13 Stretch 7 19 1.44306 -0.00019
14 Stretch 10 13 1.47805 -0.00023
15 Stretch 10 16 1.40966 0.00002
16 Stretch 13 14 1.08477 0.00003
17 Stretch 13 15 1.08585 0.00003
18 Stretch 16 17 1.21867 -0.00004
19 Stretch 16 18 1.22217 0.00002
20 Stretch 19 20 0.96327 0.00012
21 Bend 1 2 3 117.65111 -0.00000
22 Bend 1 2 4 116.04171 0.00013
23 Bend 1 5 10 108.44773 0.00005
24 Bend 1 5 11 110.20599 -0.00004
25 Bend 1 5 12 110.27445 0.00003
26 Bend 1 6 7 111.92152 -0.00006
27 Bend 1 6 8 107.86235 -0.00001
28 Bend 1 6 9 109.72108 0.00005
29 Bend 2 1 5 114.51563 -0.00001
30 Bend 2 1 6 117.40459 0.00000
31 Bend 3 2 4 126.24747 -0.00013
32 Bend 5 1 6 116.06432 0.00003
33 Bend 5 10 13 116.36215 0.00019
34 Bend 5 10 16 116.67555 -0.00000
35 Bend 6 7 13 111.54532 -0.00019
36 Bend 6 7 19 107.63577 0.00014
37 Bend 7 6 8 110.90790 0.00004
38 Bend 7 6 9 107.31123 0.00001
39 Bend 7 13 10 112.28662 -0.00002
40 Bend 7 13 14 109.38340 -0.00001
41 Bend 7 13 15 107.90278 -0.00011
42 Bend 7 19 20 103.49103 0.00012
43 Bend 8 6 9 109.09018 -0.00004
44 Bend 10 5 11 110.21808 0.00006
45 Bend 10 5 12 107.83145 -0.00008
46 Bend 10 13 14 107.53057 0.00007
47 Bend 10 13 15 110.14351 0.00005
48 Bend 10 16 17 117.27390 -0.00014
49 Bend 10 16 18 116.38712 0.00002
50 Bend 11 5 12 109.82045 -0.00002
51 Bend 13 7 19 108.75186 0.00003
52 Bend 13 10 16 116.70098 -0.00020
53 Bend 14 13 15 109.57536 0.00001
54 Bend 17 16 18 126.25640 0.00011
55 Torsion 1 5 10 13 -56.99910 0.00002
56 Torsion 1 5 10 16 87.11710 -0.00007
57 Torsion 1 6 7 13 -59.94942 0.00006
58 Torsion 1 6 7 19 59.27170 0.00007
59 Torsion 2 1 5 10 171.65973 -0.00001
60 Torsion 2 1 5 11 -67.61111 0.00007
61 Torsion 2 1 5 12 53.79710 0.00004
62 Torsion 2 1 6 7 -114.81295 0.00007
63 Torsion 2 1 6 8 7.45324 0.00008
64 Torsion 2 1 6 9 126.17467 0.00005
65 Torsion 3 2 1 5 -167.24257 0.00002
66 Torsion 3 2 1 6 -25.94510 0.00006
67 Torsion 4 2 1 5 15.39027 -0.00003
68 Torsion 4 2 1 6 156.68774 0.00001
69 Torsion 5 1 6 7 25.89197 0.00009
70 Torsion 5 1 6 8 148.15816 0.00010
71 Torsion 5 1 6 9 -93.12041 0.00007
72 Torsion 5 10 13 7 24.72213 -0.00007
73 Torsion 5 10 13 14 145.09463 -0.00005
74 Torsion 5 10 13 15 -95.55643 0.00004
75 Torsion 5 10 16 17 15.58941 -0.00000
76 Torsion 5 10 16 18 -167.50600 -0.00002
77 Torsion 6 1 5 10 29.82650 -0.00004
78 Torsion 6 1 5 11 150.55566 0.00004
79 Torsion 6 1 5 12 -88.03613 0.00001
80 Torsion 6 7 13 10 34.23248 0.00009
81 Torsion 6 7 13 14 -85.06162 0.00002
82 Torsion 6 7 13 15 155.80082 0.00007
83 Torsion 6 7 19 20 114.84060 0.00001
84 Torsion 7 13 10 16 -119.38481 -0.00006
85 Torsion 8 6 7 13 179.54110 0.00008
86 Torsion 8 6 7 19 -61.23779 0.00009
87 Torsion 9 6 7 13 60.47694 0.00010
88 Torsion 9 6 7 19 179.69806 0.00011
89 Torsion 10 13 7 19 -84.32382 0.00001
90 Torsion 11 5 10 13 -177.72077 -0.00000
91 Torsion 11 5 10 16 -33.60458 -0.00009
92 Torsion 12 5 10 13 62.40889 0.00004
93 Torsion 12 5 10 16 -153.47491 -0.00005
94 Torsion 13 7 19 20 -124.17031 -0.00012
95 Torsion 13 10 16 17 159.58294 0.00005
96 Torsion 13 10 16 18 -23.51247 0.00003
97 Torsion 14 13 7 19 156.38208 -0.00006
98 Torsion 14 13 10 16 0.98768 -0.00003
99 Torsion 15 13 7 19 37.24452 -0.00001
100 Torsion 15 13 10 16 120.33662 0.00006
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 35752.2
Time prior to 1st pass: 35752.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3677719290 -1.69D+03 7.25D-05 2.82D-04 35943.2
d= 0,ls=0.0,diis 2 -768.3678239488 -5.20D-05 1.89D-05 8.43D-06 36134.2
d= 0,ls=0.0,diis 3 -768.3678224408 1.51D-06 9.11D-06 2.88D-05 36325.1
d= 0,ls=0.0,diis 4 -768.3678251921 -2.75D-06 4.16D-06 9.93D-07 36516.1
d= 0,ls=0.0,diis 5 -768.3678252359 -4.38D-08 1.95D-06 4.10D-07 36707.1
Total DFT energy = -768.367825235852
One electron energy = -2873.325977322940
Coulomb energy = 1282.654072842662
Exchange-Corr. energy = -96.327748269653
Nuclear repulsion energy = 918.631827514078
Numeric. integr. density = 100.000056498943
Total iterative time = 954.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028246D+01
MO Center= -1.2D+00, 3.2D-01, 8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452773 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277744D+00
MO Center= 2.3D+00, 6.5D-01, 7.3D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404591 16 N s 356 0.253381 17 O s
385 0.250563 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265909D+00
MO Center= -1.4D+00, -2.0D+00, -2.0D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407401 2 N s 64 0.248533 3 O s
93 0.248600 4 O s
Vector 16 Occ=2.000000D+00 E=-1.122573D+00
MO Center= -1.4D+00, 1.2D+00, -7.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422779 19 O s 180 0.288233 7 N s
418 0.282843 19 O s
Vector 17 Occ=2.000000D+00 E=-1.097195D+00
MO Center= 2.5D+00, 6.7D-01, 8.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.352929 18 O s 356 0.348982 17 O s
389 -0.252056 18 O s 360 0.250195 17 O s
329 -0.214703 16 N py 325 -0.152191 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083920D+00
MO Center= -1.5D+00, -2.2D+00, -2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354866 3 O s 93 -0.346156 4 O s
68 0.255415 3 O s 97 -0.250351 4 O s
36 -0.154026 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035576D+00
MO Center= 2.1D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307666 10 N s 6 0.243989 1 N s
414 -0.187681 19 O s 122 0.163273 5 C s
233 0.152406 10 N s
Vector 20 Occ=2.000000D+00 E=-9.815824D-01
MO Center= 6.2D-02, -3.0D-01, 4.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.348778 1 N s 229 -0.293212 10 N s
Vector 21 Occ=2.000000D+00 E=-9.121072D-01
MO Center= -8.0D-01, 1.0D+00, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335505 7 N s 414 -0.258533 19 O s
418 -0.197958 19 O s 151 0.169124 6 C s
278 0.166591 13 C s 184 0.156681 7 N s
Vector 22 Occ=2.000000D+00 E=-7.917698D-01
MO Center= 7.0D-01, -9.5D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.332052 5 C s 327 -0.187789 16 N s
Vector 23 Occ=2.000000D+00 E=-7.867435D-01
MO Center= -3.7D-01, 5.1D-01, 8.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.309505 13 C s 151 -0.280439 6 C s
Vector 24 Occ=2.000000D+00 E=-7.149980D-01
MO Center= -1.9D-01, 5.2D-01, -7.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261312 7 N s 151 -0.182452 6 C s
278 -0.176213 13 C s
Vector 25 Occ=2.000000D+00 E=-6.610816D-01
MO Center= 2.3D-02, -6.4D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207410 2 N s 229 0.187486 10 N s
6 -0.181523 1 N s 327 -0.174655 16 N s
64 -0.155676 3 O s
Vector 26 Occ=2.000000D+00 E=-6.178033D-01
MO Center= -3.6D-01, 6.3D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.152126 5 C s
Vector 27 Occ=2.000000D+00 E=-6.031779D-01
MO Center= 6.9D-01, 8.5D-02, 9.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 -0.154679 16 N px
Vector 28 Occ=2.000000D+00 E=-6.006589D-01
MO Center= 1.1D+00, 2.5D-02, 3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.207888 17 O s 389 0.201272 18 O s
356 0.193838 17 O s 327 -0.183471 16 N s
385 0.179907 18 O s 330 -0.155266 16 N pz
35 -0.150048 2 N s
Vector 29 Occ=2.000000D+00 E=-5.851590D-01
MO Center= -1.1D-01, -1.1D-01, 2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.140164 1 N pz 38 0.126428 2 N pz
Vector 30 Occ=2.000000D+00 E=-5.792977D-01
MO Center= -2.8D-01, -1.1D+00, 1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.168493 3 O s 97 0.167262 4 O s
330 0.159972 16 N pz 93 0.157852 4 O s
36 0.155500 2 N px
Vector 31 Occ=2.000000D+00 E=-5.693511D-01
MO Center= 5.7D-01, -1.2D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.151213 16 N px
Vector 32 Occ=2.000000D+00 E=-5.575267D-01
MO Center= -1.8D-01, 1.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.140167 2 N py 237 0.127792 10 N s
Vector 33 Occ=2.000000D+00 E=-5.418505D-01
MO Center= 5.5D-01, -4.5D-01, 2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.187221 17 O s 329 0.178394 16 N py
389 -0.171397 18 O s 97 0.165092 4 O s
Vector 34 Occ=2.000000D+00 E=-5.280841D-01
MO Center= -3.6D-01, -6.3D-01, 9.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.174388 3 O s 38 0.165449 2 N pz
97 0.162891 4 O s 65 0.155797 3 O px
Vector 35 Occ=2.000000D+00 E=-5.113563D-01
MO Center= -8.4D-01, 8.1D-01, -6.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181853 19 O s 414 0.157882 19 O s
181 0.153273 7 N px
Vector 36 Occ=2.000000D+00 E=-4.875044D-01
MO Center= -5.7D-01, -1.4D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177506 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.749532D-01
MO Center= 8.8D-03, 6.6D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164456 19 O py 123 0.151852 5 C px
Vector 38 Occ=2.000000D+00 E=-4.611222D-01
MO Center= -1.5D-01, 1.3D+00, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.199444 13 C pz 313 -0.172376 15 H s
285 0.152666 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.556515D-01
MO Center= 2.2D-01, 7.1D-03, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.167038 5 C py 254 0.166403 11 H s
123 0.153694 5 C px
Vector 40 Occ=2.000000D+00 E=-4.454360D-01
MO Center= -8.1D-01, 5.5D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.209944 6 C px 205 -0.183821 8 H s
156 0.164135 6 C px 148 0.150259 6 C px
Vector 41 Occ=2.000000D+00 E=-3.746569D-01
MO Center= 5.4D-01, 7.3D-02, 9.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.166995 17 O pz 229 0.165601 10 N s
Vector 42 Occ=2.000000D+00 E=-3.578730D-01
MO Center= 8.0D-01, -4.2D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.217068 10 N s 14 -0.174362 1 N s
386 0.168075 18 O px 357 0.162823 17 O px
390 0.152615 18 O px
Vector 43 Occ=2.000000D+00 E=-3.542943D-01
MO Center= -1.2D+00, 1.1D+00, -8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.271720 19 O py 420 0.260605 19 O py
415 0.222621 19 O px 419 0.208749 19 O px
412 0.188423 19 O py 417 -0.179845 19 O pz
421 -0.172309 19 O pz 411 0.154362 19 O px
Vector 44 Occ=2.000000D+00 E=-3.463706D-01
MO Center= 2.4D+00, 6.3D-01, 8.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.254204 18 O pz 359 0.238064 17 O pz
392 -0.230101 18 O pz 363 0.214178 17 O pz
43 0.191028 2 N s 237 -0.187245 10 N s
357 -0.188164 17 O px 384 -0.174784 18 O pz
361 -0.170855 17 O px 355 0.163339 17 O pz
Vector 45 Occ=2.000000D+00 E=-3.344499D-01
MO Center= -1.2D+00, -2.0D+00, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209449 4 O pz 67 -0.198719 3 O pz
66 0.190867 3 O py 100 0.188023 4 O pz
94 0.178196 4 O px 71 -0.177061 3 O pz
70 0.173654 3 O py 335 0.162302 16 N s
98 0.160975 4 O px 159 0.154033 6 C s
Vector 46 Occ=2.000000D+00 E=-3.321793D-01
MO Center= -1.2D-01, -5.1D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.188172 18 O px 390 0.180568 18 O px
95 -0.166805 4 O py 126 -0.151041 5 C s
Vector 47 Occ=2.000000D+00 E=-3.220410D-01
MO Center= 1.4D+00, 2.5D-01, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.184298 17 O px 357 0.181881 17 O px
359 0.169446 17 O pz 387 0.169065 18 O py
363 0.163170 17 O pz 358 0.158725 17 O py
Vector 48 Occ=2.000000D+00 E=-3.179862D-01
MO Center= -6.5D-01, -1.4D+00, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.239501 4 O px 98 0.215287 4 O px
66 -0.213682 3 O py 70 -0.205633 3 O py
237 -0.189402 10 N s 90 0.167247 4 O px
99 0.150629 4 O py
Vector 49 Occ=2.000000D+00 E=-3.077464D-01
MO Center= -4.0D-01, -7.3D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215826 1 N pz 13 0.180687 1 N pz
67 -0.170648 3 O pz 335 0.163191 16 N s
236 0.160020 10 N pz 71 -0.153418 3 O pz
237 -0.153238 10 N s
Vector 50 Occ=2.000000D+00 E=-2.888179D-01
MO Center= -6.5D-01, 6.4D-01, -4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.242756 7 N py 182 0.233479 7 N py
185 -0.168570 7 N px 178 0.159669 7 N py
Vector 51 Occ=0.000000D+00 E=-8.580612D-02
MO Center= 2.2D+00, 6.5D-01, 6.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.476618 6 C s 334 0.341828 16 N pz
330 0.290551 16 N pz 332 -0.282323 16 N px
328 -0.237565 16 N px 286 -0.212908 13 C s
363 -0.211593 17 O pz 130 -0.204406 5 C s
392 -0.202955 18 O pz 326 0.192353 16 N pz
Vector 52 Occ=0.000000D+00 E=-7.377162D-02
MO Center= -1.3D+00, -1.9D+00, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.604958 5 C s 159 -0.517156 6 C s
43 0.421774 2 N s 237 -0.318479 10 N s
42 -0.310195 2 N pz 38 -0.267765 2 N pz
16 0.263850 1 N py 41 0.229840 2 N py
286 0.227701 13 C s 40 -0.225029 2 N px
Vector 53 Occ=0.000000D+00 E=-3.188974D-02
MO Center= -2.0D+00, 1.9D+00, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.898226 13 C s 159 2.365795 6 C s
441 -0.882240 20 H s 43 -0.788191 2 N s
315 -0.724822 15 H s 335 -0.684319 16 N s
207 -0.680162 8 H s 217 -0.549846 9 H s
305 -0.537963 14 H s 155 0.515833 6 C s
Vector 54 Occ=0.000000D+00 E=-4.958718D-03
MO Center= -4.1D-01, 1.5D+00, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.059719 13 C s 217 -2.173734 9 H s
159 1.936839 6 C s 305 -1.490950 14 H s
256 -1.057572 11 H s 441 0.955263 20 H s
14 -0.893277 1 N s 237 -0.861270 10 N s
160 0.729792 6 C px 132 -0.725818 5 C py
Vector 55 Occ=0.000000D+00 E=-1.058049D-03
MO Center= 1.9D-01, 1.6D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.235532 6 C s 130 -3.699743 5 C s
315 3.396080 15 H s 286 -3.354389 13 C s
266 1.765205 12 H s 289 1.717058 13 C pz
217 -1.419997 9 H s 207 -1.117088 8 H s
305 -0.913167 14 H s 131 0.870375 5 C px
Vector 56 Occ=0.000000D+00 E= 8.126300D-03
MO Center= 1.8D-01, 9.0D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.956913 5 C s 286 -5.972868 13 C s
266 -2.552015 12 H s 315 1.804070 15 H s
305 1.589969 14 H s 14 -1.555969 1 N s
256 -1.447554 11 H s 126 1.424348 5 C s
239 1.098635 10 N py 207 -1.037413 8 H s
Vector 57 Occ=0.000000D+00 E= 1.757515D-02
MO Center= -1.9D+00, 7.3D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.968688 8 H s 159 -2.081873 6 C s
160 1.728371 6 C px 188 -1.611932 7 N s
217 -1.615031 9 H s 161 1.507318 6 C py
130 1.275404 5 C s 335 -0.876278 16 N s
422 0.825989 19 O s 256 -0.713983 11 H s
Vector 58 Occ=0.000000D+00 E= 2.734601D-02
MO Center= 4.3D-01, 7.1D-02, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.167002 6 C s 256 3.604335 11 H s
188 -3.150531 7 N s 217 -3.017273 9 H s
130 -2.853119 5 C s 315 -2.368695 15 H s
305 2.261440 14 H s 286 -2.203597 13 C s
266 -2.107832 12 H s 160 1.863449 6 C px
Vector 59 Occ=0.000000D+00 E= 3.192031D-02
MO Center= -3.8D-01, -9.1D-02, 1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.987837 13 C s 256 -3.674079 11 H s
207 -3.385203 8 H s 266 3.176893 12 H s
130 -2.923996 5 C s 131 2.653758 5 C px
160 -2.538618 6 C px 288 -2.318559 13 C py
132 -2.103718 5 C py 188 -2.032563 7 N s
Vector 60 Occ=0.000000D+00 E= 3.776023D-02
MO Center= 2.2D-01, 1.1D+00, -5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.652693 5 C s 305 -4.998572 14 H s
266 -4.805187 12 H s 159 -3.897453 6 C s
286 3.736443 13 C s 315 3.705537 15 H s
289 3.436175 13 C pz 256 3.043236 11 H s
132 2.694527 5 C py 237 -2.491307 10 N s
Vector 61 Occ=0.000000D+00 E= 4.102404D-02
MO Center= 8.4D-01, 1.2D+00, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.103900 6 C s 286 -4.380797 13 C s
305 2.654219 14 H s 160 2.238480 6 C px
217 -2.174700 9 H s 207 2.121039 8 H s
289 -2.041479 13 C pz 287 1.985236 13 C px
43 -1.795854 2 N s 256 -1.361606 11 H s
Vector 62 Occ=0.000000D+00 E= 5.313600D-02
MO Center= -5.2D-01, -9.9D-02, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.829114 6 C s 188 -3.842541 7 N s
286 3.273391 13 C s 162 -2.349815 6 C pz
256 -2.173931 11 H s 43 -2.018514 2 N s
160 1.977390 6 C px 14 -1.900897 1 N s
315 -1.318361 15 H s 130 1.280853 5 C s
Vector 63 Occ=0.000000D+00 E= 6.926692D-02
MO Center= -2.9D-01, 5.4D-01, -7.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.388141 6 C s 130 4.490647 5 C s
266 -4.282050 12 H s 14 -2.945700 1 N s
188 -2.948408 7 N s 162 -2.613822 6 C pz
133 -2.414619 5 C pz 132 1.945406 5 C py
217 1.577355 9 H s 72 1.465718 3 O s
Vector 64 Occ=0.000000D+00 E= 7.252508D-02
MO Center= -6.6D-01, 1.5D+00, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -5.267813 13 C s 237 5.051511 10 N s
217 4.113598 9 H s 130 -3.731436 5 C s
315 -3.611845 15 H s 289 -3.395267 13 C pz
305 3.293427 14 H s 14 3.208402 1 N s
422 2.781687 19 O s 191 2.203394 7 N pz
Vector 65 Occ=0.000000D+00 E= 8.492140D-02
MO Center= -4.9D-01, 3.6D-01, 8.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.476024 5 C s 207 -5.119949 8 H s
160 -4.227522 6 C px 237 -3.884282 10 N s
131 -3.811820 5 C px 159 2.819426 6 C s
188 -2.757213 7 N s 287 2.719201 13 C px
256 2.206991 11 H s 266 -2.048127 12 H s
Vector 66 Occ=0.000000D+00 E= 8.879777D-02
MO Center= -4.4D-01, 2.9D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.137496 5 C s 159 -12.415944 6 C s
160 -5.673237 6 C px 43 4.704842 2 N s
207 -4.311021 8 H s 133 3.647283 5 C pz
217 3.435192 9 H s 256 -2.343394 11 H s
287 -2.296189 13 C px 132 2.244879 5 C py
Vector 67 Occ=0.000000D+00 E= 9.099153D-02
MO Center= 7.3D-02, 1.0D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.665068 13 C s 159 8.316402 6 C s
237 -7.100916 10 N s 188 -6.462214 7 N s
315 -6.397337 15 H s 217 -4.769416 9 H s
14 -3.875541 1 N s 289 -3.718007 13 C pz
160 3.594633 6 C px 305 3.093138 14 H s
Vector 68 Occ=0.000000D+00 E= 9.640771D-02
MO Center= 2.3D-01, -6.2D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.274024 5 C s 159 -8.905084 6 C s
335 -7.194881 16 N s 43 -5.003571 2 N s
131 -4.815379 5 C px 256 4.273608 11 H s
207 4.199841 8 H s 132 3.969479 5 C py
237 3.983377 10 N s 240 3.204952 10 N pz
Vector 69 Occ=0.000000D+00 E= 9.794013D-02
MO Center= 3.4D-01, 8.4D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.765633 6 C s 266 6.107534 12 H s
286 -5.691241 13 C s 188 -5.657904 7 N s
305 -4.652577 14 H s 288 4.483032 13 C py
335 3.740626 16 N s 160 3.470917 6 C px
256 -3.261706 11 H s 237 3.013298 10 N s
Vector 70 Occ=0.000000D+00 E= 1.026313D-01
MO Center= -2.7D-01, -7.9D-01, -5.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.979960 1 N s 188 -5.263534 7 N s
132 4.663632 5 C py 256 4.241051 11 H s
335 -4.072912 16 N s 45 -3.735944 2 N py
44 -3.313660 2 N px 159 -3.280622 6 C s
72 -2.972121 3 O s 422 2.356485 19 O s
Vector 71 Occ=0.000000D+00 E= 1.047872D-01
MO Center= 4.5D-01, 1.3D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.596905 13 C s 130 -17.639579 5 C s
14 7.049736 1 N s 132 -5.192344 5 C py
237 4.661448 10 N s 315 -4.565091 15 H s
239 -4.170444 10 N py 159 -3.895646 6 C s
288 -3.823220 13 C py 393 -3.403771 18 O s
Vector 72 Occ=0.000000D+00 E= 1.116522D-01
MO Center= -7.9D-01, 1.2D+00, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.821509 6 C s 286 -13.072641 13 C s
237 11.905200 10 N s 130 -10.279788 5 C s
43 -7.994944 2 N s 162 -4.905342 6 C pz
335 -4.575254 16 N s 14 4.003139 1 N s
133 -3.830231 5 C pz 16 -3.781120 1 N py
Vector 73 Occ=0.000000D+00 E= 1.143175D-01
MO Center= -1.7D-01, 7.6D-01, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.760220 9 H s 159 -7.790575 6 C s
14 6.051102 1 N s 43 -5.783844 2 N s
162 -5.332706 6 C pz 237 -4.549025 10 N s
266 3.921917 12 H s 131 3.636957 5 C px
238 -3.023035 10 N px 130 -2.997568 5 C s
Vector 74 Occ=0.000000D+00 E= 1.186419D-01
MO Center= 6.5D-01, 1.7D-01, 5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.017657 5 C s 286 -8.146037 13 C s
256 -5.903920 11 H s 159 -4.937176 6 C s
207 3.707832 8 H s 337 3.678984 16 N py
393 -3.506252 18 O s 133 3.251453 5 C pz
43 3.137678 2 N s 305 3.138707 14 H s
Vector 75 Occ=0.000000D+00 E= 1.209689D-01
MO Center= -6.8D-01, 1.1D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.221541 5 C s 207 -6.044637 8 H s
160 -5.442102 6 C px 188 4.985517 7 N s
217 4.361286 9 H s 315 -2.415723 15 H s
72 -2.313519 3 O s 256 -2.224591 11 H s
286 2.207551 13 C s 189 2.167894 7 N px
Vector 76 Occ=0.000000D+00 E= 1.227665D-01
MO Center= -9.4D-02, 3.6D-01, -9.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.612805 5 C s 266 -6.229983 12 H s
43 -5.714473 2 N s 159 -4.715913 6 C s
207 4.566093 8 H s 288 4.504908 13 C py
286 -4.165465 13 C s 335 3.839002 16 N s
160 3.813912 6 C px 14 3.468550 1 N s
Vector 77 Occ=0.000000D+00 E= 1.290255D-01
MO Center= -5.5D-02, 6.7D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.561743 6 C s 130 -12.054098 5 C s
289 -8.668134 13 C pz 315 -8.065038 15 H s
266 8.008242 12 H s 160 7.303899 6 C px
237 6.886366 10 N s 305 6.340338 14 H s
43 -5.613637 2 N s 286 -5.469639 13 C s
Vector 78 Occ=0.000000D+00 E= 1.304946D-01
MO Center= -8.3D-01, -4.5D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.772079 7 N s 207 4.077944 8 H s
286 -3.961742 13 C s 237 3.712607 10 N s
160 3.685034 6 C px 422 -3.664202 19 O s
335 -3.144114 16 N s 101 3.103511 4 O s
72 -2.485903 3 O s 133 -2.492064 5 C pz
Vector 79 Occ=0.000000D+00 E= 1.371591D-01
MO Center= 1.3D-01, -3.5D-02, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.704212 6 C s 256 -6.416949 11 H s
305 5.037919 14 H s 188 -4.848618 7 N s
131 4.524704 5 C px 132 -4.195612 5 C py
126 3.626248 5 C s 337 -3.602869 16 N py
239 3.161313 10 N py 364 -3.024889 17 O s
Vector 80 Occ=0.000000D+00 E= 1.418603D-01
MO Center= 5.2D-01, 1.8D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.387608 13 C s 159 -10.078190 6 C s
256 -6.300520 11 H s 132 -5.066813 5 C py
289 4.680374 13 C pz 305 -4.656321 14 H s
160 -4.138183 6 C px 14 4.098297 1 N s
72 -4.017203 3 O s 364 -3.823237 17 O s
Vector 81 Occ=0.000000D+00 E= 1.520730D-01
MO Center= -3.4D-01, 4.8D-01, -1.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.724658 7 N s 14 9.235765 1 N s
159 -8.998199 6 C s 422 -7.536812 19 O s
237 -6.334214 10 N s 335 5.951295 16 N s
337 -4.824409 16 N py 266 4.638930 12 H s
364 -4.415949 17 O s 162 4.275757 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.624586D-01
MO Center= -1.6D-02, -2.1D-02, 3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.551334 2 N s 14 -10.901860 1 N s
159 -9.515251 6 C s 286 8.322781 13 C s
16 6.159748 1 N py 44 6.049719 2 N px
130 -5.139285 5 C s 101 -3.579242 4 O s
45 3.171758 2 N py 72 3.174938 3 O s
Vector 83 Occ=0.000000D+00 E= 1.667258D-01
MO Center= -3.3D-01, -6.0D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.090501 2 N s 14 -9.755535 1 N s
46 7.338520 2 N pz 72 -6.884221 3 O s
101 6.634040 4 O s 45 6.282653 2 N py
132 -5.931116 5 C py 130 -4.939439 5 C s
16 4.219240 1 N py 289 -3.767333 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.685912D-01
MO Center= 6.0D-01, 1.1D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.446623 5 C s 159 -15.974502 6 C s
237 -11.843271 10 N s 335 10.430220 16 N s
337 6.977753 16 N py 14 6.561229 1 N s
393 -6.389303 18 O s 364 5.341867 17 O s
160 -5.272230 6 C px 336 -4.992731 16 N px
Vector 85 Occ=0.000000D+00 E= 1.770986D-01
MO Center= -8.5D-01, -3.8D-02, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.665144 13 C s 188 -11.149029 7 N s
130 -10.980922 5 C s 422 6.917756 19 O s
288 -6.160241 13 C py 155 5.802700 6 C s
190 4.688820 7 N py 159 -4.309872 6 C s
282 3.566077 13 C s 191 3.217795 7 N pz
Vector 86 Occ=0.000000D+00 E= 1.784479D-01
MO Center= -3.0D-01, 5.6D-01, 1.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.741663 5 C s 335 -6.421271 16 N s
43 5.842907 2 N s 159 -4.555690 6 C s
14 -3.599603 1 N s 286 2.938905 13 C s
238 2.247540 10 N px 288 -2.159058 13 C py
162 2.123524 6 C pz 15 1.816643 1 N px
Vector 87 Occ=0.000000D+00 E= 1.866408D-01
MO Center= 2.7D-01, 4.1D-01, 4.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.963281 10 N s 335 -10.708166 16 N s
188 6.677368 7 N s 286 -5.186663 13 C s
43 4.901533 2 N s 282 -4.821733 13 C s
240 3.405103 10 N pz 131 3.352808 5 C px
161 3.099615 6 C py 266 3.095495 12 H s
Vector 88 Occ=0.000000D+00 E= 1.926730D-01
MO Center= 4.3D-01, 3.5D-02, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.415873 2 N s 14 -10.441381 1 N s
188 9.238632 7 N s 130 7.528622 5 C s
238 5.909183 10 N px 286 -5.867475 13 C s
237 -4.233903 10 N s 126 3.936370 5 C s
335 -3.802538 16 N s 217 -3.723940 9 H s
Vector 89 Occ=0.000000D+00 E= 2.048211D-01
MO Center= 1.1D+00, 4.2D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -8.949911 10 N s 159 8.223019 6 C s
188 -7.503679 7 N s 335 6.444724 16 N s
286 5.889632 13 C s 337 -4.288243 16 N py
266 -3.787245 12 H s 43 -3.472071 2 N s
393 3.389247 18 O s 338 -3.346279 16 N pz
Vector 90 Occ=0.000000D+00 E= 2.067145D-01
MO Center= -3.0D-01, 5.3D-01, -9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.511464 2 N s 286 15.220308 13 C s
130 -13.931317 5 C s 159 -10.336073 6 C s
16 5.698034 1 N py 15 5.182453 1 N px
160 -4.035642 6 C px 131 3.622044 5 C px
238 3.515762 10 N px 288 -3.273878 13 C py
Vector 91 Occ=0.000000D+00 E= 2.091993D-01
MO Center= 4.8D-02, -7.5D-02, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.530405 5 C px 43 3.974148 2 N s
337 3.684703 16 N py 159 3.517951 6 C s
188 3.491026 7 N s 289 -3.301870 13 C pz
393 -3.073452 18 O s 256 -3.050481 11 H s
335 2.840197 16 N s 315 -2.741793 15 H s
Vector 92 Occ=0.000000D+00 E= 2.218342D-01
MO Center= -2.6D-01, 1.1D+00, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.228221 16 N s 286 -8.691644 13 C s
159 -8.510144 6 C s 160 -6.348385 6 C px
188 4.998754 7 N s 207 -4.799225 8 H s
282 -4.132848 13 C s 43 3.782596 2 N s
130 3.731837 5 C s 238 -3.602668 10 N px
Vector 93 Occ=0.000000D+00 E= 2.229913D-01
MO Center= -1.4D-01, -5.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.683163 5 C s 159 5.832340 6 C s
14 -5.165778 1 N s 133 4.803477 5 C pz
44 4.351911 2 N px 15 -4.203869 1 N px
337 3.888262 16 N py 72 3.856750 3 O s
188 -3.801733 7 N s 286 -3.794639 13 C s
Vector 94 Occ=0.000000D+00 E= 2.310759D-01
MO Center= -4.9D-01, 3.5D-01, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 5.028961 16 N s 161 4.933711 6 C py
237 -4.924947 10 N s 43 4.782691 2 N s
191 -4.313877 7 N pz 287 3.795988 13 C px
130 -3.543709 5 C s 17 3.322675 1 N pz
131 -3.148768 5 C px 207 -2.989231 8 H s
Vector 95 Occ=0.000000D+00 E= 2.379263D-01
MO Center= -3.0D-01, 4.3D-01, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.198668 6 C s 286 -16.931277 13 C s
160 9.773976 6 C px 43 -8.470462 2 N s
130 -6.462285 5 C s 335 -5.562238 16 N s
16 -5.171901 1 N py 289 -4.727359 13 C pz
237 4.646355 10 N s 305 4.633601 14 H s
Vector 96 Occ=0.000000D+00 E= 2.397702D-01
MO Center= 7.8D-02, -1.6D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.419643 16 N s 132 5.975775 5 C py
286 -4.528373 13 C s 159 -4.379249 6 C s
238 -4.219003 10 N px 239 4.188847 10 N py
288 3.701277 13 C py 191 3.394005 7 N pz
14 3.086464 1 N s 237 -3.089652 10 N s
Vector 97 Occ=0.000000D+00 E= 2.433130D-01
MO Center= -2.5D-01, 4.3D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.133237 5 C s 159 -16.002864 6 C s
335 -10.646955 16 N s 14 -8.367895 1 N s
132 6.904432 5 C py 131 -5.511604 5 C px
162 4.539290 6 C pz 207 4.239653 8 H s
133 3.984263 5 C pz 189 -3.895313 7 N px
Vector 98 Occ=0.000000D+00 E= 2.522687D-01
MO Center= -1.6D-01, 2.8D-01, 7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.688801 6 C s 130 -24.871820 5 C s
160 8.456859 6 C px 14 -7.209398 1 N s
217 -7.139014 9 H s 15 5.834867 1 N px
188 -5.582993 7 N s 155 5.186287 6 C s
132 -4.869934 5 C py 17 -4.269097 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.592876D-01
MO Center= -2.2D-01, -2.8D-01, -3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 11.211909 16 N s 188 -8.949823 7 N s
286 -7.062523 13 C s 190 6.688569 7 N py
238 -6.247734 10 N px 422 6.046124 19 O s
43 5.743137 2 N s 16 5.144427 1 N py
159 -4.010290 6 C s 160 -3.116440 6 C px
Vector 100 Occ=0.000000D+00 E= 2.618642D-01
MO Center= 1.4D-01, 5.4D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -25.244599 13 C s 130 23.797437 5 C s
14 -10.861566 1 N s 335 10.027706 16 N s
159 8.883459 6 C s 188 8.674426 7 N s
288 5.771548 13 C py 238 -5.570837 10 N px
132 5.328117 5 C py 16 -4.902541 1 N py
Vector 101 Occ=0.000000D+00 E= 2.642794D-01
MO Center= 2.6D-01, 3.6D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 29.718455 13 C s 159 -17.054199 6 C s
288 -8.091047 13 C py 160 -7.915527 6 C px
335 -6.175901 16 N s 337 -5.522636 16 N py
289 5.469193 13 C pz 161 -5.097481 6 C py
130 4.603933 5 C s 207 -4.612319 8 H s
Vector 102 Occ=0.000000D+00 E= 2.679404D-01
MO Center= 6.6D-01, 6.5D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.275457 13 C s 237 -14.107190 10 N s
159 -9.308368 6 C s 14 8.956068 1 N s
335 6.889243 16 N s 43 -6.816270 2 N s
289 5.252389 13 C pz 160 -4.932662 6 C px
337 4.628422 16 N py 16 -4.218008 1 N py
Vector 103 Occ=0.000000D+00 E= 2.798818D-01
MO Center= -1.7D-01, -1.3D-01, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.516235 5 C s 237 -6.949139 10 N s
43 -6.824080 2 N s 286 -5.282818 13 C s
14 5.008089 1 N s 159 4.314767 6 C s
335 -4.239354 16 N s 239 3.129422 10 N py
133 3.101098 5 C pz 160 -2.860374 6 C px
Vector 104 Occ=0.000000D+00 E= 2.824182D-01
MO Center= 7.5D-01, 3.5D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.318506 5 C s 237 -12.880709 10 N s
335 9.828140 16 N s 133 5.714345 5 C pz
286 -5.497155 13 C s 337 4.720001 16 N py
289 -4.456588 13 C pz 393 -4.093887 18 O s
336 -3.417851 16 N px 160 -3.373532 6 C px
Vector 105 Occ=0.000000D+00 E= 2.832574D-01
MO Center= 1.9D-01, 5.2D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.426128 16 N s 237 -15.748834 10 N s
289 -8.323413 13 C pz 191 7.954628 7 N pz
286 7.756164 13 C s 14 -7.404287 1 N s
315 -6.724531 15 H s 159 -6.270776 6 C s
160 -6.207841 6 C px 422 5.963911 19 O s
Vector 106 Occ=0.000000D+00 E= 2.948114D-01
MO Center= 4.5D-02, 2.1D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.127777 13 C s 335 -21.108917 16 N s
14 -13.390761 1 N s 237 11.790031 10 N s
239 -8.735215 10 N py 188 -7.608930 7 N s
240 5.419535 10 N pz 288 -4.705015 13 C py
238 4.058372 10 N px 16 -4.008847 1 N py
Vector 107 Occ=0.000000D+00 E= 2.959749D-01
MO Center= -6.6D-01, -5.8D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.715288 2 N s 130 -22.593997 5 C s
14 -18.511162 1 N s 16 9.297309 1 N py
132 -8.891008 5 C py 131 8.327875 5 C px
237 7.822020 10 N s 15 7.685519 1 N px
101 -7.015819 4 O s 44 6.834508 2 N px
Vector 108 Occ=0.000000D+00 E= 3.013253D-01
MO Center= -1.9D-01, 1.2D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -30.529425 16 N s 237 28.531201 10 N s
159 15.871552 6 C s 43 -15.716015 2 N s
286 -11.869319 13 C s 188 -9.989981 7 N s
240 8.569636 10 N pz 162 -6.771705 6 C pz
14 6.269479 1 N s 207 -6.192306 8 H s
Vector 109 Occ=0.000000D+00 E= 3.084236D-01
MO Center= 4.1D-01, 7.3D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.284356 7 N s 159 -16.235190 6 C s
43 -12.475537 2 N s 14 11.493356 1 N s
237 10.875205 10 N s 239 -9.106526 10 N py
337 8.110788 16 N py 130 -7.112004 5 C s
16 -5.799233 1 N py 126 -4.986666 5 C s
Vector 110 Occ=0.000000D+00 E= 3.130520D-01
MO Center= -2.6D-02, -3.4D-01, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.387469 2 N s 335 -24.959003 16 N s
14 -21.721616 1 N s 130 19.603095 5 C s
16 9.766698 1 N py 286 -7.984136 13 C s
237 7.603790 10 N s 188 -7.366717 7 N s
45 7.178356 2 N py 46 6.625088 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.161409D-01
MO Center= -1.7D-01, -9.3D-01, -5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.995430 2 N s 14 -13.620358 1 N s
15 10.907105 1 N px 132 9.771451 5 C py
256 9.084691 11 H s 335 -8.476540 16 N s
160 -8.051051 6 C px 131 -7.930881 5 C px
130 7.728365 5 C s 266 -6.666051 12 H s
Vector 112 Occ=0.000000D+00 E= 3.187407D-01
MO Center= 7.2D-01, 4.1D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.580575 2 N s 266 7.914331 12 H s
133 6.736218 5 C pz 289 6.089321 13 C pz
130 -5.069593 5 C s 16 4.936485 1 N py
131 4.769444 5 C px 14 -4.605412 1 N s
188 -4.368754 7 N s 237 -4.345996 10 N s
Vector 113 Occ=0.000000D+00 E= 3.228361D-01
MO Center= 3.0D-01, -8.8D-01, 5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 24.212264 16 N s 237 -17.884742 10 N s
43 17.263598 2 N s 14 -10.372621 1 N s
286 -7.287620 13 C s 188 6.951111 7 N s
336 -6.561824 16 N px 45 6.488051 2 N py
44 6.112028 2 N px 133 -5.868832 5 C pz
Vector 114 Occ=0.000000D+00 E= 3.304905D-01
MO Center= 4.0D-01, 1.1D-03, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.066515 16 N s 237 -8.991144 10 N s
289 8.865609 13 C pz 43 -7.814017 2 N s
240 -6.989844 10 N pz 315 6.413293 15 H s
14 6.089670 1 N s 131 -5.673276 5 C px
130 4.989207 5 C s 265 -4.673618 12 H s
Vector 115 Occ=0.000000D+00 E= 3.329712D-01
MO Center= 4.1D-01, -2.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.269075 16 N s 159 -14.093352 6 C s
43 12.861733 2 N s 14 -8.533174 1 N s
160 -8.279314 6 C px 237 -8.136760 10 N s
238 -6.756033 10 N px 289 6.050933 13 C pz
393 -5.746550 18 O s 17 5.556344 1 N pz
Vector 116 Occ=0.000000D+00 E= 3.394484D-01
MO Center= -9.1D-03, -4.9D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.446023 2 N s 14 16.587279 1 N s
188 -16.504643 7 N s 335 11.450191 16 N s
422 8.647025 19 O s 17 -5.739420 1 N pz
238 -5.036409 10 N px 45 -4.964413 2 N py
44 -4.853133 2 N px 191 4.473602 7 N pz
Vector 117 Occ=0.000000D+00 E= 3.417960D-01
MO Center= -2.8D-01, 1.9D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 8.731449 19 O s 14 6.587100 1 N s
286 -6.439949 13 C s 130 6.390551 5 C s
16 5.703045 1 N py 440 -5.592248 20 H s
424 4.964169 19 O py 131 -4.750756 5 C px
132 4.654092 5 C py 338 4.503540 16 N pz
Vector 118 Occ=0.000000D+00 E= 3.470605D-01
MO Center= 1.4D-01, 5.2D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.243367 6 C s 188 -19.134390 7 N s
335 8.750978 16 N s 286 8.267648 13 C s
130 -7.384217 5 C s 162 -6.465956 6 C pz
14 -6.061509 1 N s 338 -5.594615 16 N pz
16 5.036862 1 N py 239 -5.025970 10 N py
Vector 119 Occ=0.000000D+00 E= 3.507771D-01
MO Center= -4.3D-01, -1.1D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.781943 2 N s 16 9.647169 1 N py
101 -7.938655 4 O s 159 -7.186395 6 C s
337 6.915268 16 N py 130 -5.199299 5 C s
393 -5.196372 18 O s 237 -4.503573 10 N s
44 4.440935 2 N px 17 4.305958 1 N pz
Vector 120 Occ=0.000000D+00 E= 3.572263D-01
MO Center= -6.6D-01, -5.7D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.846238 2 N s 130 19.907286 5 C s
188 19.435897 7 N s 159 -19.184939 6 C s
237 -11.138733 10 N s 14 -8.310555 1 N s
72 -8.260475 3 O s 286 -8.174816 13 C s
126 7.970854 5 C s 289 7.133548 13 C pz
Vector 121 Occ=0.000000D+00 E= 3.641688D-01
MO Center= 7.2D-01, 9.0D-02, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.023325 5 C s 237 -11.562637 10 N s
159 -8.469290 6 C s 43 -7.977258 2 N s
14 6.879004 1 N s 364 5.975565 17 O s
393 5.631769 18 O s 15 -5.394827 1 N px
217 5.343794 9 H s 238 -5.324075 10 N px
Vector 122 Occ=0.000000D+00 E= 3.718226D-01
MO Center= 4.9D-01, 4.7D-02, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 23.885300 10 N s 335 -19.813579 16 N s
43 -16.827773 2 N s 130 14.516386 5 C s
188 -13.629539 7 N s 338 9.153179 16 N pz
336 7.432149 16 N px 159 7.031113 6 C s
240 6.270461 10 N pz 393 -5.916442 18 O s
Vector 123 Occ=0.000000D+00 E= 3.800373D-01
MO Center= 1.2D-01, 6.0D-01, 2.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.059218 7 N s 237 15.678469 10 N s
335 -13.782079 16 N s 14 -13.299928 1 N s
422 -10.054841 19 O s 282 -9.389146 13 C s
286 7.528996 13 C s 336 7.130808 16 N px
191 -6.977697 7 N pz 190 -6.795702 7 N py
Vector 124 Occ=0.000000D+00 E= 3.908535D-01
MO Center= 6.9D-02, -1.1D+00, 7.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.618827 1 N s 43 -27.385252 2 N s
130 -19.678560 5 C s 286 14.556230 13 C s
16 -14.230460 1 N py 335 12.515360 16 N s
45 -11.360764 2 N py 364 -11.132182 17 O s
188 -9.322948 7 N s 237 8.830231 10 N s
Vector 125 Occ=0.000000D+00 E= 4.039108D-01
MO Center= -3.0D-01, -7.0D-01, -9.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.821474 6 C s 101 12.711510 4 O s
237 -12.649257 10 N s 14 11.500398 1 N s
43 -11.364091 2 N s 335 8.459553 16 N s
44 -7.835150 2 N px 46 6.807678 2 N pz
188 6.681620 7 N s 239 -5.585101 10 N py
Vector 126 Occ=0.000000D+00 E= 4.085597D-01
MO Center= 1.7D-01, -4.0D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.595303 2 N s 159 -18.735625 6 C s
286 16.097889 13 C s 130 -10.706806 5 C s
237 10.091590 10 N s 14 -9.291928 1 N s
17 7.882306 1 N pz 155 -7.458566 6 C s
188 6.337651 7 N s 16 6.161927 1 N py
Vector 127 Occ=0.000000D+00 E= 4.207457D-01
MO Center= 4.1D-01, -3.1D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.293423 2 N s 237 -26.871941 10 N s
335 22.922454 16 N s 14 -14.296967 1 N s
422 -10.032341 19 O s 15 8.881297 1 N px
45 8.409607 2 N py 188 8.212758 7 N s
16 7.696932 1 N py 336 -7.729892 16 N px
Vector 128 Occ=0.000000D+00 E= 4.243394D-01
MO Center= -7.1D-01, 2.1D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.604670 2 N s 14 28.194393 1 N s
335 19.546372 16 N s 422 -18.521552 19 O s
188 18.013738 7 N s 130 14.616287 5 C s
237 -13.235818 10 N s 15 -12.687014 1 N px
286 -12.708794 13 C s 16 -10.002779 1 N py
Vector 129 Occ=0.000000D+00 E= 4.373388D-01
MO Center= -1.4D-01, 3.8D-02, 6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 33.476516 16 N s 188 -29.654335 7 N s
422 21.753145 19 O s 364 -11.480489 17 O s
238 -10.807955 10 N px 72 -8.882170 3 O s
14 -8.430870 1 N s 190 8.150156 7 N py
155 7.758274 6 C s 338 -7.431741 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.544636D-01
MO Center= 4.0D-01, 9.4D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 11.015667 17 O s 393 -10.893936 18 O s
337 9.818168 16 N py 422 9.320307 19 O s
159 -8.661941 6 C s 282 7.723835 13 C s
188 -7.296519 7 N s 286 7.282852 13 C s
184 -5.284845 7 N s 43 5.054185 2 N s
Vector 131 Occ=0.000000D+00 E= 4.691218D-01
MO Center= -5.1D-01, -5.6D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.148072 3 O s 101 -15.293749 4 O s
188 -14.223290 7 N s 422 11.460550 19 O s
335 11.388123 16 N s 44 10.615827 2 N px
46 -10.217778 2 N pz 237 -9.714626 10 N s
393 -9.430672 18 O s 130 9.371451 5 C s
Vector 132 Occ=0.000000D+00 E= 4.747873D-01
MO Center= 6.2D-01, -4.6D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 16.354772 17 O s 393 -15.963282 18 O s
337 15.057610 16 N py 101 13.489253 4 O s
72 -12.100747 3 O s 286 -9.897445 13 C s
130 7.937140 5 C s 44 -7.642217 2 N px
46 7.311280 2 N pz 188 -3.284644 7 N s
Vector 133 Occ=0.000000D+00 E= 4.970580D-01
MO Center= 7.0D-04, 6.1D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.823457 16 N s 286 -13.166750 13 C s
43 7.405308 2 N s 422 7.403795 19 O s
237 -7.073810 10 N s 282 -5.963462 13 C s
364 -5.377090 17 O s 240 -5.121137 10 N pz
16 4.918551 1 N py 238 -4.653481 10 N px
Vector 134 Occ=0.000000D+00 E= 5.042413D-01
MO Center= -4.3D-01, 4.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.224490 6 C s 155 14.818702 6 C s
188 -9.689171 7 N s 130 -8.530829 5 C s
10 -6.205783 1 N s 132 -5.881991 5 C py
126 5.204988 5 C s 393 5.050212 18 O s
422 4.986843 19 O s 184 -4.848505 7 N s
center of mass
--------------
x = 0.06890887 y = -0.07255731 z = 0.00782447
moments of inertia (a.u.)
------------------
1927.156296190188 -631.649078822396 -395.339762594709
-631.649078822396 2320.675849876171 -122.158146203095
-395.339762594709 -122.158146203095 3447.124015072326
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.725900 -2.288944 -2.288944 3.851989
1 0 1 0 1.733072 1.713717 1.713717 -1.694362
1 0 0 1 -0.433583 0.193721 0.193721 -0.821025
2 2 0 0 -62.502795 -523.994903 -523.994903 985.487011
2 1 1 0 -8.021020 -157.845660 -157.845660 307.670300
2 1 0 1 -3.578519 -99.371177 -99.371177 195.163834
2 0 2 0 -60.727338 -428.096690 -428.096690 795.466042
2 0 1 1 -3.253131 -31.121529 -31.121529 58.989926
2 0 0 2 -55.508044 -137.724385 -137.724385 219.940726
Line search:
step= 1.00 grad=-9.0D-06 hess= 2.7D-06 energy= -768.367825 mode=downhill
new step= 1.67 predicted energy= -768.367826
--------
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 N 7.0000 -0.50821605 -0.83200022 0.20419885
2 N 7.0000 -1.28322807 -1.92078816 -0.15918706
3 O 8.0000 -2.33649610 -2.09250631 0.43911596
4 O 8.0000 -0.81259548 -2.64961991 -1.02454580
5 C 6.0000 0.58742403 -0.51505821 -0.73741678
6 C 6.0000 -1.20001080 0.32342925 0.80481586
7 N 7.0000 -1.10811061 1.50549945 -0.03215851
8 H 1.0000 -2.23395063 0.04497200 0.96714998
9 H 1.0000 -0.74120117 0.56767933 1.76271231
10 N 7.0000 1.18630584 0.73824857 -0.33781443
11 H 1.0000 1.32820960 -1.30147902 -0.72536983
12 H 1.0000 0.19487042 -0.39242630 -1.74574200
13 C 6.0000 0.27804905 1.90211588 -0.25231550
14 H 1.0000 0.61225230 2.51650531 0.57687055
15 H 1.0000 0.32141196 2.47806482 -1.17166200
16 N 7.0000 2.22361701 0.66977586 0.61363729
17 O 8.0000 2.73256252 -0.41986122 0.80980621
18 O 8.0000 2.56448223 1.72776809 1.12159514
19 O 8.0000 -1.70757955 1.18516822 -1.30557755
20 H 1.0000 -2.47506372 1.76572475 -1.34346288
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 918.5655150595
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.9587270673 -1.7485598089 -0.8411506328
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 36719.3
Time prior to 1st pass: 36719.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3678026837 -1.69D+03 4.78D-05 1.26D-04 36910.3
d= 0,ls=0.0,diis 2 -768.3678259600 -2.33D-05 1.51D-05 3.16D-06 37101.2
d= 0,ls=0.0,diis 3 -768.3678255696 3.90D-07 6.52D-06 9.06D-06 37292.1
Total DFT energy = -768.367825569649
One electron energy = -2873.199469579169
Coulomb energy = 1282.594051942784
Exchange-Corr. energy = -96.327922992804
Nuclear repulsion energy = 918.565515059540
Numeric. integr. density = 100.000055336957
Total iterative time = 572.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028249D+01
MO Center= -1.2D+00, 3.2D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452773 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277731D+00
MO Center= 2.3D+00, 6.5D-01, 7.2D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404603 16 N s 356 0.253388 17 O s
385 0.250572 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265904D+00
MO Center= -1.4D+00, -2.0D+00, -2.0D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407434 2 N s 64 0.248513 3 O s
93 0.248484 4 O s
Vector 16 Occ=2.000000D+00 E=-1.122651D+00
MO Center= -1.4D+00, 1.2D+00, -7.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422689 19 O s 180 0.288305 7 N s
418 0.282824 19 O s
Vector 17 Occ=2.000000D+00 E=-1.097138D+00
MO Center= 2.5D+00, 6.7D-01, 8.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.352882 18 O s 356 0.349039 17 O s
389 -0.252029 18 O s 360 0.250242 17 O s
329 -0.214675 16 N py 325 -0.152175 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083947D+00
MO Center= -1.5D+00, -2.2D+00, -2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354867 3 O s 93 -0.346133 4 O s
68 0.255432 3 O s 97 -0.250359 4 O s
36 -0.154010 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035493D+00
MO Center= 2.1D-01, 1.8D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307287 10 N s 6 0.244350 1 N s
414 -0.187804 19 O s 122 0.163210 5 C s
233 0.152246 10 N s
Vector 20 Occ=2.000000D+00 E=-9.816052D-01
MO Center= 6.3D-02, -3.0D-01, 4.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.348426 1 N s 229 -0.293458 10 N s
Vector 21 Occ=2.000000D+00 E=-9.122659D-01
MO Center= -8.0D-01, 1.0D+00, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335482 7 N s 414 -0.258584 19 O s
418 -0.197979 19 O s 151 0.168864 6 C s
278 0.166615 13 C s 184 0.156610 7 N s
Vector 22 Occ=2.000000D+00 E=-7.917743D-01
MO Center= 7.0D-01, -9.7D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.332183 5 C s 327 -0.187526 16 N s
Vector 23 Occ=2.000000D+00 E=-7.868323D-01
MO Center= -3.7D-01, 5.1D-01, 8.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.309453 13 C s 151 -0.280776 6 C s
Vector 24 Occ=2.000000D+00 E=-7.149940D-01
MO Center= -1.9D-01, 5.2D-01, -7.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261310 7 N s 151 -0.182362 6 C s
278 -0.176308 13 C s
Vector 25 Occ=2.000000D+00 E=-6.610467D-01
MO Center= 2.4D-02, -6.3D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207354 2 N s 229 0.187518 10 N s
6 -0.181499 1 N s 327 -0.174932 16 N s
64 -0.155673 3 O s
Vector 26 Occ=2.000000D+00 E=-6.178484D-01
MO Center= -3.6D-01, 6.4D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.151616 5 C s
Vector 27 Occ=2.000000D+00 E=-6.031500D-01
MO Center= 6.6D-01, 7.3D-02, 8.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 -0.153582 16 N px
Vector 28 Occ=2.000000D+00 E=-6.006140D-01
MO Center= 1.1D+00, 3.3D-02, 3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.209729 17 O s 389 0.202712 18 O s
356 0.195507 17 O s 327 -0.185161 16 N s
385 0.181446 18 O s 330 -0.153964 16 N pz
Vector 29 Occ=2.000000D+00 E=-5.851573D-01
MO Center= -1.1D-01, -1.1D-01, 2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.140304 1 N pz 38 0.127031 2 N pz
Vector 30 Occ=2.000000D+00 E=-5.793181D-01
MO Center= -2.8D-01, -1.1D+00, 1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.168954 3 O s 97 0.167196 4 O s
330 0.160205 16 N pz 93 0.157750 4 O s
36 0.155575 2 N px
Vector 31 Occ=2.000000D+00 E=-5.693886D-01
MO Center= 5.8D-01, -1.2D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.150938 16 N px
Vector 32 Occ=2.000000D+00 E=-5.575427D-01
MO Center= -1.8D-01, 1.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.140368 2 N py 237 0.127425 10 N s
Vector 33 Occ=2.000000D+00 E=-5.418640D-01
MO Center= 5.6D-01, -4.5D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.187643 17 O s 329 0.178792 16 N py
389 -0.171791 18 O s 97 0.164636 4 O s
Vector 34 Occ=2.000000D+00 E=-5.281139D-01
MO Center= -3.6D-01, -6.3D-01, 9.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.174325 3 O s 38 0.165607 2 N pz
97 0.163308 4 O s 65 0.155656 3 O px
Vector 35 Occ=2.000000D+00 E=-5.114730D-01
MO Center= -8.4D-01, 8.1D-01, -6.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181860 19 O s 414 0.157905 19 O s
181 0.153289 7 N px
Vector 36 Occ=2.000000D+00 E=-4.874540D-01
MO Center= -5.7D-01, -1.4D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177484 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.750216D-01
MO Center= 1.3D-02, 6.6D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164145 19 O py 123 0.151673 5 C px
Vector 38 Occ=2.000000D+00 E=-4.610872D-01
MO Center= -1.5D-01, 1.3D+00, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.199097 13 C pz 313 -0.172140 15 H s
285 0.152445 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.555994D-01
MO Center= 2.1D-01, 5.6D-04, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.166715 5 C py 254 0.166531 11 H s
123 0.154194 5 C px
Vector 40 Occ=2.000000D+00 E=-4.455181D-01
MO Center= -8.1D-01, 5.5D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.209488 6 C px 205 -0.183514 8 H s
156 0.163721 6 C px
Vector 41 Occ=2.000000D+00 E=-3.745687D-01
MO Center= 5.5D-01, 7.2D-02, 9.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.166970 17 O pz 229 0.165365 10 N s
Vector 42 Occ=2.000000D+00 E=-3.578384D-01
MO Center= 8.0D-01, -4.2D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.216818 10 N s 14 -0.174209 1 N s
386 0.167945 18 O px 357 0.163000 17 O px
390 0.152481 18 O px
Vector 43 Occ=2.000000D+00 E=-3.543335D-01
MO Center= -1.2D+00, 1.1D+00, -9.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.271487 19 O py 420 0.260381 19 O py
415 0.223583 19 O px 419 0.209658 19 O px
412 0.188259 19 O py 417 -0.179704 19 O pz
421 -0.172186 19 O pz 411 0.155027 19 O px
Vector 44 Occ=2.000000D+00 E=-3.463089D-01
MO Center= 2.4D+00, 6.3D-01, 8.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.254570 18 O pz 359 0.238585 17 O pz
392 -0.230423 18 O pz 363 0.214654 17 O pz
43 0.190193 2 N s 237 -0.187481 10 N s
357 -0.187558 17 O px 384 -0.175034 18 O pz
361 -0.170278 17 O px 355 0.163702 17 O pz
Vector 45 Occ=2.000000D+00 E=-3.344637D-01
MO Center= -1.2D+00, -2.0D+00, -2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209661 4 O pz 67 -0.199268 3 O pz
66 0.190230 3 O py 100 0.188253 4 O pz
94 0.178579 4 O px 71 -0.177563 3 O pz
70 0.173047 3 O py 98 0.161300 4 O px
335 0.161951 16 N s 159 0.153136 6 C s
Vector 46 Occ=2.000000D+00 E=-3.321656D-01
MO Center= -1.1D-01, -5.1D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.188418 18 O px 390 0.180796 18 O px
95 -0.165781 4 O py 126 -0.151056 5 C s
66 -0.150091 3 O py
Vector 47 Occ=2.000000D+00 E=-3.219833D-01
MO Center= 1.4D+00, 2.5D-01, 5.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.183911 17 O px 357 0.181461 17 O px
359 0.169040 17 O pz 387 0.169060 18 O py
363 0.162737 17 O pz 358 0.158575 17 O py
Vector 48 Occ=2.000000D+00 E=-3.180458D-01
MO Center= -6.3D-01, -1.4D+00, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.239388 4 O px 98 0.215208 4 O px
66 -0.211845 3 O py 70 -0.203915 3 O py
237 -0.190231 10 N s 90 0.167174 4 O px
99 0.151536 4 O py
Vector 49 Occ=2.000000D+00 E=-3.077182D-01
MO Center= -4.0D-01, -7.3D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215813 1 N pz 13 0.180627 1 N pz
67 -0.170221 3 O pz 335 0.162755 16 N s
236 0.160325 10 N pz 71 -0.153014 3 O pz
237 -0.153537 10 N s 232 0.150229 10 N pz
Vector 50 Occ=2.000000D+00 E=-2.889210D-01
MO Center= -6.5D-01, 6.4D-01, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.242373 7 N py 182 0.233037 7 N py
185 -0.168580 7 N px 178 0.159361 7 N py
Vector 51 Occ=0.000000D+00 E=-8.569835D-02
MO Center= 2.2D+00, 6.5D-01, 6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.477685 6 C s 334 0.342575 16 N pz
330 0.291151 16 N pz 332 -0.281411 16 N px
328 -0.236776 16 N px 286 -0.211499 13 C s
363 -0.211968 17 O pz 130 -0.206708 5 C s
392 -0.203408 18 O pz 326 0.192760 16 N pz
Vector 52 Occ=0.000000D+00 E=-7.377267D-02
MO Center= -1.3D+00, -1.9D+00, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.605460 5 C s 159 -0.514745 6 C s
43 0.419890 2 N s 237 -0.319025 10 N s
42 -0.310209 2 N pz 38 -0.267802 2 N pz
16 0.263618 1 N py 41 0.229114 2 N py
40 -0.225760 2 N px 286 0.225118 13 C s
Vector 53 Occ=0.000000D+00 E=-3.194095D-02
MO Center= -2.0D+00, 1.9D+00, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.899726 13 C s 159 2.362780 6 C s
441 -0.881523 20 H s 43 -0.782231 2 N s
315 -0.727154 15 H s 335 -0.688435 16 N s
207 -0.679207 8 H s 217 -0.550680 9 H s
305 -0.537460 14 H s 282 0.519169 13 C s
Vector 54 Occ=0.000000D+00 E=-4.975907D-03
MO Center= -4.2D-01, 1.5D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.051620 13 C s 217 -2.181858 9 H s
159 1.972431 6 C s 305 -1.494787 14 H s
256 -1.051324 11 H s 441 0.955250 20 H s
14 -0.901002 1 N s 237 -0.845341 10 N s
160 0.735762 6 C px 132 -0.726134 5 C py
Vector 55 Occ=0.000000D+00 E=-1.049409D-03
MO Center= 1.9D-01, 1.6D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.232015 6 C s 130 -3.690000 5 C s
315 3.404147 15 H s 286 -3.375007 13 C s
266 1.759078 12 H s 289 1.715053 13 C pz
217 -1.411500 9 H s 207 -1.121516 8 H s
305 -0.903891 14 H s 131 0.870843 5 C px
Vector 56 Occ=0.000000D+00 E= 8.103984D-03
MO Center= 1.8D-01, 8.9D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.985606 5 C s 286 -5.965892 13 C s
266 -2.565190 12 H s 315 1.794170 15 H s
305 1.582998 14 H s 14 -1.552936 1 N s
256 -1.443688 11 H s 126 1.429493 5 C s
239 1.101156 10 N py 207 -1.025471 8 H s
Vector 57 Occ=0.000000D+00 E= 1.752697D-02
MO Center= -1.9D+00, 7.3D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.972821 8 H s 159 -2.078034 6 C s
160 1.731192 6 C px 188 -1.610861 7 N s
217 -1.618526 9 H s 161 1.505243 6 C py
130 1.267246 5 C s 335 -0.860368 16 N s
422 0.830816 19 O s 206 0.688451 8 H s
Vector 58 Occ=0.000000D+00 E= 2.737694D-02
MO Center= 4.3D-01, 7.2D-02, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.164716 6 C s 256 3.603110 11 H s
188 -3.144281 7 N s 217 -3.011012 9 H s
130 -2.859603 5 C s 315 -2.373130 15 H s
305 2.265261 14 H s 286 -2.197377 13 C s
266 -2.100026 12 H s 160 1.854838 6 C px
Vector 59 Occ=0.000000D+00 E= 3.194845D-02
MO Center= -3.6D-01, -1.0D-01, 1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.961196 13 C s 256 -3.695137 11 H s
207 -3.350870 8 H s 266 3.193416 12 H s
130 -2.949086 5 C s 131 2.670746 5 C px
160 -2.509832 6 C px 288 -2.317327 13 C py
132 -2.114450 5 C py 188 -2.029677 7 N s
Vector 60 Occ=0.000000D+00 E= 3.773086D-02
MO Center= 2.2D-01, 1.1D+00, -5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.619903 5 C s 305 -4.988608 14 H s
266 -4.788772 12 H s 159 -3.910054 6 C s
286 3.817595 13 C s 315 3.683134 15 H s
289 3.424483 13 C pz 256 3.023330 11 H s
132 2.677157 5 C py 237 -2.498552 10 N s
Vector 61 Occ=0.000000D+00 E= 4.102563D-02
MO Center= 8.4D-01, 1.2D+00, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.067304 6 C s 286 -4.417060 13 C s
305 2.664954 14 H s 160 2.242752 6 C px
217 -2.186043 9 H s 207 2.137587 8 H s
289 -2.041339 13 C pz 287 1.988622 13 C px
43 -1.772960 2 N s 256 -1.361152 11 H s
Vector 62 Occ=0.000000D+00 E= 5.306201D-02
MO Center= -5.3D-01, -9.5D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.857079 6 C s 188 -3.831601 7 N s
286 3.261673 13 C s 162 -2.350657 6 C pz
256 -2.184889 11 H s 43 -2.006642 2 N s
160 1.992415 6 C px 14 -1.919760 1 N s
315 -1.325659 15 H s 132 -1.254290 5 C py
Vector 63 Occ=0.000000D+00 E= 6.925566D-02
MO Center= -3.1D-01, 5.5D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.409521 6 C s 130 4.500193 5 C s
266 -4.282079 12 H s 14 -2.993164 1 N s
188 -2.931526 7 N s 162 -2.586725 6 C pz
133 -2.410756 5 C pz 132 1.937206 5 C py
217 1.513133 9 H s 72 1.463753 3 O s
Vector 64 Occ=0.000000D+00 E= 7.248202D-02
MO Center= -6.4D-01, 1.5D+00, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -5.303245 13 C s 237 5.034940 10 N s
217 4.121474 9 H s 130 -3.643588 5 C s
315 -3.620125 15 H s 289 -3.392352 13 C pz
305 3.290368 14 H s 14 3.160264 1 N s
422 2.745533 19 O s 191 2.184755 7 N pz
Vector 65 Occ=0.000000D+00 E= 8.495983D-02
MO Center= -5.0D-01, 3.7D-01, 9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.344690 5 C s 207 -5.121572 8 H s
160 -4.214932 6 C px 237 -3.860853 10 N s
131 -3.795759 5 C px 159 2.883887 6 C s
188 -2.766005 7 N s 287 2.731477 13 C px
256 2.207179 11 H s 315 2.077505 15 H s
Vector 66 Occ=0.000000D+00 E= 8.881966D-02
MO Center= -4.4D-01, 2.9D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.118655 5 C s 159 -12.198562 6 C s
160 -5.639402 6 C px 43 4.605543 2 N s
207 -4.315071 8 H s 133 3.655622 5 C pz
217 3.418492 9 H s 256 -2.379459 11 H s
287 -2.274175 13 C px 132 2.229179 5 C py
Vector 67 Occ=0.000000D+00 E= 9.105076D-02
MO Center= 8.0D-02, 1.1D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.712563 13 C s 159 8.344337 6 C s
237 -7.130869 10 N s 188 -6.451714 7 N s
315 -6.402729 15 H s 217 -4.774952 9 H s
14 -3.852031 1 N s 289 -3.724535 13 C pz
160 3.589451 6 C px 305 3.086509 14 H s
Vector 68 Occ=0.000000D+00 E= 9.641848D-02
MO Center= 2.3D-01, -6.2D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.383235 5 C s 159 -9.014248 6 C s
335 -7.137835 16 N s 43 -4.992582 2 N s
131 -4.830155 5 C px 256 4.259574 11 H s
207 4.172642 8 H s 132 3.968825 5 C py
237 3.883419 10 N s 240 3.186550 10 N pz
Vector 69 Occ=0.000000D+00 E= 9.789546D-02
MO Center= 3.3D-01, 8.3D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.879911 6 C s 266 6.088685 12 H s
286 -5.759537 13 C s 188 -5.640882 7 N s
305 -4.640441 14 H s 288 4.484602 13 C py
335 3.741989 16 N s 160 3.518563 6 C px
256 -3.277503 11 H s 237 2.982320 10 N s
Vector 70 Occ=0.000000D+00 E= 1.026505D-01
MO Center= -2.7D-01, -8.0D-01, -5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.086748 1 N s 188 -5.343580 7 N s
132 4.605449 5 C py 256 4.221976 11 H s
335 -3.994805 16 N s 45 -3.759461 2 N py
44 -3.299049 2 N px 159 -3.261104 6 C s
72 -2.943757 3 O s 422 2.368073 19 O s
Vector 71 Occ=0.000000D+00 E= 1.047198D-01
MO Center= 4.5D-01, 1.3D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.530082 13 C s 130 -17.734123 5 C s
14 6.989705 1 N s 132 -5.236550 5 C py
237 4.768858 10 N s 315 -4.554265 15 H s
239 -4.189476 10 N py 288 -3.782266 13 C py
159 -3.759515 6 C s 393 -3.400597 18 O s
Vector 72 Occ=0.000000D+00 E= 1.116881D-01
MO Center= -7.9D-01, 1.2D+00, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.702583 6 C s 286 -13.043258 13 C s
237 11.815296 10 N s 130 -10.235100 5 C s
43 -7.949566 2 N s 162 -4.917815 6 C pz
335 -4.532370 16 N s 14 3.945531 1 N s
133 -3.822843 5 C pz 16 -3.759275 1 N py
Vector 73 Occ=0.000000D+00 E= 1.143422D-01
MO Center= -1.6D-01, 7.6D-01, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.771795 9 H s 159 -7.843978 6 C s
14 6.046387 1 N s 43 -5.784338 2 N s
162 -5.321893 6 C pz 237 -4.622372 10 N s
266 3.958189 12 H s 131 3.659985 5 C px
238 -3.044845 10 N px 335 3.049117 16 N s
Vector 74 Occ=0.000000D+00 E= 1.186334D-01
MO Center= 5.9D-01, 1.7D-01, 5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.889606 5 C s 286 -8.269050 13 C s
256 -5.828768 11 H s 159 -4.969801 6 C s
207 3.903267 8 H s 337 3.660398 16 N py
393 -3.498619 18 O s 133 3.149453 5 C pz
305 3.131573 14 H s 43 2.958861 2 N s
Vector 75 Occ=0.000000D+00 E= 1.209994D-01
MO Center= -6.3D-01, 9.8D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.596679 5 C s 207 -5.959013 8 H s
160 -5.395048 6 C px 188 5.049877 7 N s
217 4.257167 9 H s 315 -2.342560 15 H s
256 -2.329745 11 H s 72 -2.296142 3 O s
189 2.175704 7 N px 133 2.077771 5 C pz
Vector 76 Occ=0.000000D+00 E= 1.227543D-01
MO Center= -6.9D-02, 3.8D-01, -9.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.601836 5 C s 266 -6.267432 12 H s
43 -5.722027 2 N s 159 -4.857146 6 C s
288 4.501596 13 C py 207 4.441512 8 H s
335 4.022119 16 N s 286 -3.968748 13 C s
160 3.684677 6 C px 131 -3.520378 5 C px
Vector 77 Occ=0.000000D+00 E= 1.289716D-01
MO Center= -5.7D-02, 6.9D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.592295 6 C s 130 -11.939764 5 C s
289 -8.693374 13 C pz 315 -8.125627 15 H s
266 8.020319 12 H s 160 7.214897 6 C px
237 6.852506 10 N s 305 6.376925 14 H s
43 -5.593318 2 N s 286 -5.444786 13 C s
Vector 78 Occ=0.000000D+00 E= 1.305174D-01
MO Center= -8.5D-01, -4.5D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.676098 7 N s 207 4.242520 8 H s
286 -4.211962 13 C s 160 3.917314 6 C px
237 3.892302 10 N s 422 -3.641674 19 O s
335 -3.239671 16 N s 101 3.092050 4 O s
72 -2.488928 3 O s 44 -2.436615 2 N px
Vector 79 Occ=0.000000D+00 E= 1.371382D-01
MO Center= 1.1D-01, -2.7D-02, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.742798 6 C s 256 -6.354560 11 H s
305 5.064422 14 H s 188 -4.864517 7 N s
131 4.489128 5 C px 132 -4.135928 5 C py
126 3.620916 5 C s 337 -3.556808 16 N py
239 3.158969 10 N py 364 -2.977545 17 O s
Vector 80 Occ=0.000000D+00 E= 1.418639D-01
MO Center= 5.3D-01, 1.7D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.353392 13 C s 159 -10.063153 6 C s
256 -6.381323 11 H s 132 -5.108372 5 C py
289 4.676937 13 C pz 305 -4.628729 14 H s
14 4.167065 1 N s 160 -4.165378 6 C px
72 -3.996906 3 O s 364 -3.857236 17 O s
Vector 81 Occ=0.000000D+00 E= 1.520497D-01
MO Center= -3.4D-01, 4.8D-01, -8.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.736888 7 N s 14 9.269968 1 N s
159 -8.890296 6 C s 422 -7.525461 19 O s
237 -6.364353 10 N s 335 6.025258 16 N s
337 -4.821226 16 N py 266 4.618745 12 H s
364 -4.423604 17 O s 162 4.280111 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.624928D-01
MO Center= -2.2D-02, -2.6D-02, 3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.521641 2 N s 14 -10.871852 1 N s
159 -9.453695 6 C s 286 8.342593 13 C s
16 6.148191 1 N py 44 6.062928 2 N px
130 -5.176763 5 C s 101 -3.621724 4 O s
72 3.212205 3 O s 45 3.156981 2 N py
Vector 83 Occ=0.000000D+00 E= 1.666547D-01
MO Center= -3.4D-01, -6.1D-01, -8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.042827 2 N s 14 -9.695930 1 N s
46 7.339044 2 N pz 72 -6.906376 3 O s
101 6.658332 4 O s 45 6.271077 2 N py
132 -5.898110 5 C py 130 -4.795831 5 C s
16 4.218502 1 N py 289 -3.729046 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.685830D-01
MO Center= 6.2D-01, 1.2D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.443598 5 C s 159 -15.984210 6 C s
237 -11.921440 10 N s 335 10.465541 16 N s
337 7.025066 16 N py 14 6.649101 1 N s
393 -6.431821 18 O s 364 5.390070 17 O s
160 -5.300374 6 C px 336 -5.009961 16 N px
Vector 85 Occ=0.000000D+00 E= 1.770768D-01
MO Center= -8.4D-01, -4.2D-02, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.775176 13 C s 188 -11.164650 7 N s
130 -10.683425 5 C s 422 6.931676 19 O s
288 -6.228995 13 C py 155 5.844469 6 C s
190 4.729388 7 N py 159 -4.512812 6 C s
282 3.567670 13 C s 191 3.197986 7 N pz
Vector 86 Occ=0.000000D+00 E= 1.785957D-01
MO Center= -3.1D-01, 5.5D-01, 3.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.155684 5 C s 335 -6.424568 16 N s
43 5.826904 2 N s 159 -4.425598 6 C s
14 -3.567849 1 N s 286 2.446705 13 C s
238 2.272247 10 N px 162 2.062579 6 C pz
288 -1.915043 13 C py 15 1.807895 1 N px
Vector 87 Occ=0.000000D+00 E= 1.866361D-01
MO Center= 2.8D-01, 4.1D-01, 1.9D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.988123 10 N s 335 -10.660720 16 N s
188 6.619985 7 N s 286 -5.062577 13 C s
282 -4.832249 13 C s 43 4.776016 2 N s
131 3.431169 5 C px 240 3.402406 10 N pz
266 3.146353 12 H s 161 3.049916 6 C py
Vector 88 Occ=0.000000D+00 E= 1.925604D-01
MO Center= 4.2D-01, 2.9D-02, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.632683 2 N s 14 -10.547019 1 N s
188 9.318786 7 N s 130 7.429926 5 C s
286 -5.983746 13 C s 238 5.887181 10 N px
237 -4.139315 10 N s 126 3.896256 5 C s
335 -3.871173 16 N s 217 -3.732024 9 H s
Vector 89 Occ=0.000000D+00 E= 2.049154D-01
MO Center= 1.1D+00, 4.2D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.980796 10 N s 159 -7.937901 6 C s
188 7.522597 7 N s 335 -6.352098 16 N s
286 -6.267391 13 C s 337 4.406984 16 N py
266 3.769155 12 H s 393 -3.493596 18 O s
288 3.405883 13 C py 338 3.322224 16 N pz
Vector 90 Occ=0.000000D+00 E= 2.067707D-01
MO Center= -3.1D-01, 5.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.502254 2 N s 286 15.011298 13 C s
130 -13.941522 5 C s 159 -10.190646 6 C s
16 5.700889 1 N py 15 5.195938 1 N px
160 -3.986949 6 C px 131 3.717926 5 C px
238 3.562098 10 N px 315 -3.313231 15 H s
Vector 91 Occ=0.000000D+00 E= 2.092021D-01
MO Center= 5.1D-02, -8.1D-02, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.440677 5 C px 159 3.921604 6 C s
337 3.665006 16 N py 43 3.500936 2 N s
188 3.315479 7 N s 289 -3.289073 13 C pz
393 -3.067367 18 O s 256 -3.026640 11 H s
335 3.020496 16 N s 286 -2.872917 13 C s
Vector 92 Occ=0.000000D+00 E= 2.218846D-01
MO Center= -2.6D-01, 1.1D+00, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.160785 16 N s 286 -8.655444 13 C s
159 -8.419638 6 C s 160 -6.291638 6 C px
188 5.067859 7 N s 207 -4.769254 8 H s
282 -4.228952 13 C s 43 3.732924 2 N s
238 -3.606469 10 N px 130 3.466312 5 C s
Vector 93 Occ=0.000000D+00 E= 2.230354D-01
MO Center= -1.2D-01, -5.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.782720 5 C s 159 5.579970 6 C s
14 -5.231638 1 N s 133 4.849515 5 C pz
44 4.345628 2 N px 15 -4.156345 1 N px
286 -3.977769 13 C s 337 3.978940 16 N py
72 3.873401 3 O s 188 -3.677392 7 N s
Vector 94 Occ=0.000000D+00 E= 2.310960D-01
MO Center= -4.9D-01, 3.6D-01, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.935062 6 C py 237 -4.861814 10 N s
335 4.845148 16 N s 43 4.595304 2 N s
191 -4.316212 7 N pz 287 3.834190 13 C px
130 -3.457908 5 C s 17 3.270287 1 N pz
131 -3.126181 5 C px 207 -2.958774 8 H s
Vector 95 Occ=0.000000D+00 E= 2.379013D-01
MO Center= -3.4D-01, 4.4D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.402237 6 C s 286 -16.631728 13 C s
160 9.752907 6 C px 43 -8.385880 2 N s
130 -6.581884 5 C s 335 -6.018525 16 N s
16 -4.955568 1 N py 237 4.821645 10 N s
305 4.749276 14 H s 289 -4.711037 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.397192D-01
MO Center= 1.2D-01, -1.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.268004 16 N s 132 5.990424 5 C py
286 -5.436837 13 C s 238 -4.351474 10 N px
239 4.240475 10 N py 288 3.756474 13 C py
191 3.434947 7 N pz 14 3.378338 1 N s
237 -2.894266 10 N s 159 -2.863677 6 C s
Vector 97 Occ=0.000000D+00 E= 2.432801D-01
MO Center= -2.5D-01, 4.8D-02, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.341267 5 C s 159 -16.371087 6 C s
335 -10.480723 16 N s 14 -8.245361 1 N s
132 7.023443 5 C py 131 -5.518922 5 C px
162 4.570380 6 C pz 207 4.244619 8 H s
133 3.972613 5 C pz 189 -3.921841 7 N px
Vector 98 Occ=0.000000D+00 E= 2.522342D-01
MO Center= -1.6D-01, 2.9D-01, 7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.653440 6 C s 130 -24.402260 5 C s
160 8.514347 6 C px 14 -7.518518 1 N s
217 -7.177520 9 H s 15 5.838682 1 N px
188 -5.566086 7 N s 155 5.191792 6 C s
132 -4.730202 5 C py 17 -4.236992 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.593862D-01
MO Center= -2.1D-01, -2.6D-01, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 11.611334 16 N s 188 -8.723342 7 N s
286 -8.450827 13 C s 190 6.740511 7 N py
238 -6.488119 10 N px 422 6.016454 19 O s
43 5.498795 2 N s 16 4.924611 1 N py
159 -3.361501 6 C s 160 -2.965994 6 C px
Vector 100 Occ=0.000000D+00 E= 2.617654D-01
MO Center= 1.4D-01, 5.3D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -25.257276 13 C s 130 24.076108 5 C s
14 -10.890900 1 N s 335 9.756254 16 N s
188 8.999561 7 N s 159 8.884515 6 C s
288 5.873114 13 C py 132 5.409345 5 C py
238 -5.372895 10 N px 16 -5.019564 1 N py
Vector 101 Occ=0.000000D+00 E= 2.642760D-01
MO Center= 2.3D-01, 2.0D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 29.687752 13 C s 159 -17.213143 6 C s
288 -8.130468 13 C py 160 -8.023862 6 C px
335 -5.919684 16 N s 289 5.495478 13 C pz
337 -5.507086 16 N py 161 -5.143257 6 C py
130 4.871193 5 C s 207 -4.665686 8 H s
Vector 102 Occ=0.000000D+00 E= 2.678485D-01
MO Center= 6.6D-01, 6.4D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 25.983392 13 C s 237 -13.987675 10 N s
14 9.092735 1 N s 159 -9.121329 6 C s
43 -7.050474 2 N s 335 6.792514 16 N s
289 5.186595 13 C pz 160 -4.882255 6 C px
337 4.705371 16 N py 16 -4.280051 1 N py
Vector 103 Occ=0.000000D+00 E= 2.798324D-01
MO Center= -2.3D-01, -1.4D-01, 7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.938995 5 C s 43 -7.020713 2 N s
237 -7.054924 10 N s 286 -5.600886 13 C s
14 5.217207 1 N s 159 4.374711 6 C s
335 -4.186918 16 N s 133 3.232561 5 C pz
239 3.158616 10 N py 45 -2.795250 2 N py
Vector 104 Occ=0.000000D+00 E= 2.824385D-01
MO Center= 7.8D-01, 3.7D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.739510 5 C s 237 -12.230304 10 N s
335 9.478491 16 N s 133 5.462324 5 C pz
286 -5.329998 13 C s 337 4.659467 16 N py
289 -4.257884 13 C pz 393 -4.028443 18 O s
238 -3.310274 10 N px 256 -3.290062 11 H s
Vector 105 Occ=0.000000D+00 E= 2.832963D-01
MO Center= 2.2D-01, 5.0D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.795750 16 N s 237 -16.300988 10 N s
289 -8.412267 13 C pz 191 7.888921 7 N pz
286 7.195026 13 C s 14 -7.137017 1 N s
315 -6.761748 15 H s 160 -6.316456 6 C px
159 -6.243329 6 C s 422 5.916152 19 O s
Vector 106 Occ=0.000000D+00 E= 2.947270D-01
MO Center= 2.8D-02, 1.3D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.035530 13 C s 335 -20.910181 16 N s
14 -15.162085 1 N s 237 12.362212 10 N s
239 -8.878269 10 N py 188 -7.432222 7 N s
43 6.949303 2 N s 240 5.026366 10 N pz
288 -4.728769 13 C py 238 3.717408 10 N px
Vector 107 Occ=0.000000D+00 E= 2.960302D-01
MO Center= -6.3D-01, -5.0D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.136306 2 N s 130 -22.236373 5 C s
14 -17.308309 1 N s 16 9.631167 1 N py
132 -8.765182 5 C py 131 8.570132 5 C px
15 7.736964 1 N px 237 7.374383 10 N s
101 -6.841349 4 O s 44 6.764393 2 N px
Vector 108 Occ=0.000000D+00 E= 3.013886D-01
MO Center= -2.1D-01, 1.1D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -30.270878 16 N s 237 28.251350 10 N s
43 -16.393511 2 N s 159 15.756679 6 C s
286 -11.923872 13 C s 188 -9.966132 7 N s
240 8.566996 10 N pz 162 -6.785438 6 C pz
14 6.676413 1 N s 207 -6.227344 8 H s
Vector 109 Occ=0.000000D+00 E= 3.083555D-01
MO Center= 4.0D-01, 7.4D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.444510 7 N s 159 -16.159635 6 C s
43 -12.493259 2 N s 14 11.454246 1 N s
237 10.886700 10 N s 239 -9.159611 10 N py
337 8.077006 16 N py 130 -7.315398 5 C s
16 -5.863142 1 N py 126 -5.017031 5 C s
Vector 110 Occ=0.000000D+00 E= 3.130725D-01
MO Center= -3.4D-02, -3.4D-01, -7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.136065 2 N s 335 -24.574299 16 N s
14 -21.510177 1 N s 130 19.408687 5 C s
16 9.735510 1 N py 286 -8.123777 13 C s
237 7.536111 10 N s 188 -7.467535 7 N s
45 7.182038 2 N py 46 6.505878 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.161093D-01
MO Center= -1.9D-01, -9.5D-01, -5.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.498133 2 N s 14 -14.027823 1 N s
15 10.952600 1 N px 132 9.833731 5 C py
335 -9.070478 16 N s 256 8.980175 11 H s
130 8.049616 5 C s 160 -7.974802 6 C px
131 -7.788328 5 C px 266 -6.515754 12 H s
Vector 112 Occ=0.000000D+00 E= 3.188685D-01
MO Center= 7.5D-01, 4.2D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.990614 2 N s 266 8.011439 12 H s
133 6.773634 5 C pz 289 6.074033 13 C pz
130 -5.311329 5 C s 131 4.899127 5 C px
16 4.781212 1 N py 188 -4.427383 7 N s
237 -4.378995 10 N s 336 -4.317248 16 N px
Vector 113 Occ=0.000000D+00 E= 3.228258D-01
MO Center= 3.2D-01, -8.6D-01, 6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 24.555235 16 N s 237 -18.098810 10 N s
43 17.064208 2 N s 14 -10.157274 1 N s
286 -7.218908 13 C s 188 7.100807 7 N s
336 -6.653180 16 N px 45 6.438211 2 N py
44 6.060949 2 N px 133 -5.884688 5 C pz
Vector 114 Occ=0.000000D+00 E= 3.304757D-01
MO Center= 4.1D-01, 8.8D-03, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 9.945899 16 N s 237 -8.868910 10 N s
289 8.900139 13 C pz 43 -7.609649 2 N s
240 -6.963585 10 N pz 315 6.439372 15 H s
14 5.972025 1 N s 131 -5.632244 5 C px
130 5.111244 5 C s 265 -4.674575 12 H s
Vector 115 Occ=0.000000D+00 E= 3.329219D-01
MO Center= 4.2D-01, -2.2D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.241315 16 N s 159 -14.239109 6 C s
43 12.676311 2 N s 160 -8.297719 6 C px
14 -8.255052 1 N s 237 -8.089072 10 N s
238 -6.746378 10 N px 289 6.031025 13 C pz
393 -5.786003 18 O s 17 5.571179 1 N pz
Vector 116 Occ=0.000000D+00 E= 3.393559D-01
MO Center= -2.4D-02, -4.9D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.493238 2 N s 14 16.518446 1 N s
188 -16.491105 7 N s 335 11.333159 16 N s
422 8.441613 19 O s 17 -5.770639 1 N pz
238 -5.076728 10 N px 45 -4.975406 2 N py
44 -4.925344 2 N px 191 4.366671 7 N pz
Vector 117 Occ=0.000000D+00 E= 3.418260D-01
MO Center= -2.8D-01, 1.9D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 9.020885 19 O s 14 6.931133 1 N s
130 6.443731 5 C s 286 -6.420060 13 C s
16 5.772314 1 N py 440 -5.651219 20 H s
424 5.037652 19 O py 131 -4.867816 5 C px
132 4.636783 5 C py 191 4.423087 7 N pz
Vector 118 Occ=0.000000D+00 E= 3.470305D-01
MO Center= 1.4D-01, 5.3D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.278852 6 C s 188 -19.207425 7 N s
335 9.119998 16 N s 286 8.386339 13 C s
130 -7.617063 5 C s 162 -6.529249 6 C pz
14 -5.860742 1 N s 338 -5.701770 16 N pz
238 -5.037598 10 N px 239 -5.004270 10 N py
Vector 119 Occ=0.000000D+00 E= 3.507833D-01
MO Center= -4.2D-01, -1.1D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.703434 2 N s 16 9.674740 1 N py
101 -7.920796 4 O s 337 6.966826 16 N py
159 -6.666529 6 C s 130 -5.426657 5 C s
393 -5.199586 18 O s 44 4.509320 2 N px
237 -4.471553 10 N s 286 4.473117 13 C s
Vector 120 Occ=0.000000D+00 E= 3.571183D-01
MO Center= -6.6D-01, -5.8D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.132559 2 N s 130 19.703661 5 C s
188 19.275184 7 N s 159 -18.909196 6 C s
237 -11.085559 10 N s 14 -8.445808 1 N s
72 -8.245490 3 O s 286 -8.138185 13 C s
126 7.968531 5 C s 289 7.041293 13 C pz
Vector 121 Occ=0.000000D+00 E= 3.641612D-01
MO Center= 7.3D-01, 9.0D-02, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.832266 5 C s 237 -11.845073 10 N s
159 -8.566675 6 C s 43 -7.811389 2 N s
14 6.953117 1 N s 364 5.961052 17 O s
393 5.690822 18 O s 15 -5.423049 1 N px
238 -5.412716 10 N px 217 5.346730 9 H s
Vector 122 Occ=0.000000D+00 E= 3.718688D-01
MO Center= 4.6D-01, 3.1D-02, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 23.733914 10 N s 335 -19.762754 16 N s
43 -17.334173 2 N s 130 14.626396 5 C s
188 -13.826363 7 N s 338 9.040885 16 N pz
336 7.339612 16 N px 159 6.998531 6 C s
240 6.227679 10 N pz 393 -5.846830 18 O s
Vector 123 Occ=0.000000D+00 E= 3.801068D-01
MO Center= 1.3D-01, 6.0D-01, -5.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.835842 7 N s 237 15.743774 10 N s
335 -13.832971 16 N s 14 -12.977858 1 N s
422 -9.905546 19 O s 282 -9.328554 13 C s
286 7.707657 13 C s 336 7.161593 16 N px
191 -6.894662 7 N pz 190 -6.744942 7 N py
Vector 124 Occ=0.000000D+00 E= 3.907730D-01
MO Center= 7.3D-02, -1.1D+00, 7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.764120 1 N s 43 -27.341103 2 N s
130 -19.817943 5 C s 286 14.502217 13 C s
16 -14.281200 1 N py 335 12.675858 16 N s
45 -11.385180 2 N py 364 -11.125973 17 O s
188 -9.324336 7 N s 15 -8.771169 1 N px
Vector 125 Occ=0.000000D+00 E= 4.039345D-01
MO Center= -3.2D-01, -7.1D-01, -9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.062751 6 C s 101 12.638723 4 O s
237 -12.584427 10 N s 14 11.456411 1 N s
43 -11.118172 2 N s 335 8.407114 16 N s
44 -7.773958 2 N px 188 6.856605 7 N s
46 6.783003 2 N pz 239 -5.583274 10 N py
Vector 126 Occ=0.000000D+00 E= 4.087316D-01
MO Center= 1.8D-01, -4.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.745285 2 N s 159 -18.556193 6 C s
286 15.868859 13 C s 130 -10.542764 5 C s
237 10.536879 10 N s 14 -9.577833 1 N s
17 7.959115 1 N pz 155 -7.398089 6 C s
188 6.246763 7 N s 16 6.174777 1 N py
Vector 127 Occ=0.000000D+00 E= 4.206401D-01
MO Center= 4.1D-01, -2.8D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.059725 2 N s 237 -26.904743 10 N s
335 22.999638 16 N s 14 -13.884885 1 N s
422 -10.442756 19 O s 15 8.674205 1 N px
188 8.709751 7 N s 45 8.261695 2 N py
336 -7.720580 16 N px 16 7.676339 1 N py
Vector 128 Occ=0.000000D+00 E= 4.243756D-01
MO Center= -7.0D-01, 2.1D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.645875 2 N s 14 28.102841 1 N s
335 19.090664 16 N s 422 -18.422353 19 O s
188 17.947362 7 N s 130 14.631461 5 C s
237 -12.820227 10 N s 15 -12.735080 1 N px
286 -12.650339 13 C s 16 -10.040684 1 N py
Vector 129 Occ=0.000000D+00 E= 4.374141D-01
MO Center= -1.5D-01, 2.9D-02, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 33.607730 16 N s 188 -29.606212 7 N s
422 21.719263 19 O s 364 -11.421162 17 O s
238 -10.816332 10 N px 72 -8.980583 3 O s
14 -8.595773 1 N s 190 8.147377 7 N py
155 7.747303 6 C s 338 -7.421421 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.546198D-01
MO Center= 4.2D-01, 9.4D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 11.255898 17 O s 393 -10.940278 18 O s
337 9.999261 16 N py 422 9.331899 19 O s
159 -8.711557 6 C s 282 7.737205 13 C s
286 7.283668 13 C s 188 -7.237802 7 N s
184 -5.255400 7 N s 43 5.062953 2 N s
Vector 131 Occ=0.000000D+00 E= 4.690701D-01
MO Center= -5.1D-01, -5.4D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.039161 3 O s 101 -15.246035 4 O s
188 -14.156651 7 N s 335 11.613207 16 N s
422 11.405900 19 O s 44 10.566383 2 N px
46 -10.145951 2 N pz 237 -9.846082 10 N s
130 9.438924 5 C s 393 -9.438965 18 O s
Vector 132 Occ=0.000000D+00 E= 4.748061D-01
MO Center= 6.0D-01, -4.7D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 16.272529 17 O s 393 -15.834177 18 O s
337 14.966499 16 N py 101 13.564382 4 O s
72 -12.147879 3 O s 286 -9.849356 13 C s
130 7.826293 5 C s 44 -7.696681 2 N px
46 7.355395 2 N pz 188 -3.180468 7 N s
Vector 133 Occ=0.000000D+00 E= 4.971923D-01
MO Center= 1.7D-02, 6.2D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.895682 16 N s 286 -13.296447 13 C s
422 7.467680 19 O s 43 7.409162 2 N s
237 -7.027181 10 N s 282 -5.956010 13 C s
364 -5.435395 17 O s 240 -5.150133 10 N pz
16 4.922400 1 N py 238 -4.674608 10 N px
Vector 134 Occ=0.000000D+00 E= 5.040530D-01
MO Center= -4.4D-01, 4.4D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.426682 6 C s 155 14.848321 6 C s
188 -9.706361 7 N s 130 -8.784206 5 C s
10 -6.174815 1 N s 132 -5.931926 5 C py
126 5.138166 5 C s 393 5.096683 18 O s
184 -4.845763 7 N s 422 4.865317 19 O s
center of mass
--------------
x = 0.07008095 y = -0.07315617 z = 0.00760421
moments of inertia (a.u.)
------------------
1927.244090789540 -631.811588367597 -393.631167500416
-631.811588367597 2320.983928090531 -120.744986772476
-393.631167500416 -120.744986772476 3449.415569807822
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.730917 -2.344822 -2.344822 3.958727
1 0 1 0 1.736331 1.742445 1.742445 -1.748560
1 0 0 1 -0.434365 0.203393 0.203393 -0.841151
2 2 0 0 -62.531108 -524.329090 -524.329090 986.127072
2 1 1 0 -8.027471 -157.885632 -157.885632 307.743793
2 1 0 1 -3.556774 -98.940080 -98.940080 194.323386
2 0 2 0 -60.735604 -428.371729 -428.371729 796.007854
2 0 1 1 -3.248454 -30.772099 -30.772099 58.295743
2 0 0 2 -55.495639 -137.478599 -137.478599 219.461560
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.960389 -1.572252 0.385880 -0.000121 -0.000181 -0.000045
2 N -2.424949 -3.629763 -0.300820 -0.000265 -0.000281 0.000071
3 O -4.415337 -3.954264 0.829809 0.000013 0.000166 0.000074
4 O -1.535583 -5.007056 -1.936111 0.000250 0.000222 -0.000053
5 C 1.110070 -0.973319 -1.393516 -0.000023 -0.000089 0.000454
6 C -2.267692 0.611193 1.520881 0.000040 0.000179 -0.000278
7 N -2.094025 2.844981 -0.060771 -0.000101 -0.000121 -0.000203
8 H -4.221555 0.084985 1.827648 0.000027 -0.000164 0.000019
9 H -1.400667 1.072758 3.331043 -0.000014 0.000042 -0.000001
10 N 2.241793 1.395088 -0.638377 -0.000167 0.000277 -0.000398
11 H 2.509952 -2.459439 -1.370750 -0.000075 0.000013 -0.000128
12 H 0.368252 -0.741578 -3.298974 -0.000011 0.000039 -0.000044
13 C 0.525437 3.594478 -0.476807 0.000360 -0.000011 -0.000025
14 H 1.156989 4.755505 1.090127 -0.000132 -0.000034 -0.000002
15 H 0.607381 4.682863 -2.214120 -0.000029 0.000005 0.000039
16 N 4.202027 1.265693 1.159606 0.000277 -0.000070 0.000317
17 O 5.163794 -0.793423 1.530312 -0.000007 0.000266 0.000007
18 O 4.846169 3.265008 2.119507 -0.000021 -0.000277 -0.000060
19 O -3.226857 2.239643 -2.467184 -0.000023 0.000130 0.000183
20 H -4.677192 3.336736 -2.538777 0.000018 -0.000109 0.000072
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.47 | 506.98 |
----------------------------------------
| WALL | 0.47 | 507.07 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -768.36782557 -6.6D-06 0.00036 0.00008 0.00971 0.02213 37871.3
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 1.38497 -0.00011
2 Stretch 1 5 1.47903 -0.00003
3 Stretch 1 6 1.47456 -0.00010
4 Stretch 2 3 1.22345 0.00000
5 Stretch 2 4 1.22537 -0.00000
6 Stretch 5 10 1.44538 0.00010
7 Stretch 5 11 1.08045 -0.00006
8 Stretch 5 12 1.08897 0.00005
9 Stretch 6 7 1.45130 -0.00009
10 Stretch 6 8 1.08302 0.00002
11 Stretch 6 9 1.08983 0.00000
12 Stretch 7 13 1.45850 0.00015
13 Stretch 7 19 1.44346 -0.00023
14 Stretch 10 13 1.47879 -0.00011
15 Stretch 10 16 1.40924 0.00036
16 Stretch 13 14 1.08477 -0.00006
17 Stretch 13 15 1.08572 -0.00003
18 Stretch 16 17 1.21853 -0.00024
19 Stretch 16 18 1.22211 -0.00027
20 Stretch 19 20 0.96307 -0.00008
21 Bend 1 2 3 117.63113 -0.00001
22 Bend 1 2 4 115.97346 -0.00020
23 Bend 1 5 10 108.46591 0.00006
24 Bend 1 5 11 110.17139 -0.00000
25 Bend 1 5 12 110.27893 -0.00002
26 Bend 1 6 7 111.93800 0.00005
27 Bend 1 6 8 107.90740 -0.00008
28 Bend 1 6 9 109.64019 0.00000
29 Bend 2 1 5 114.57946 0.00002
30 Bend 2 1 6 117.40915 0.00000
31 Bend 3 2 4 126.33610 0.00021
32 Bend 5 1 6 116.03661 -0.00003
33 Bend 5 10 13 116.35631 -0.00005
34 Bend 5 10 16 116.71257 -0.00003
35 Bend 6 7 13 111.63696 0.00001
36 Bend 6 7 19 107.56108 -0.00005
37 Bend 7 6 8 110.87395 0.00003
38 Bend 7 6 9 107.31902 -0.00002
39 Bend 7 13 10 112.23647 -0.00004
40 Bend 7 13 14 109.35639 -0.00002
41 Bend 7 13 15 108.06101 -0.00001
42 Bend 7 19 20 103.40806 -0.00003
43 Bend 8 6 9 109.13490 0.00000
44 Bend 10 5 11 110.11921 -0.00000
45 Bend 10 5 12 107.92125 -0.00003
46 Bend 10 13 14 107.50168 0.00004
47 Bend 10 13 15 110.12182 0.00003
48 Bend 10 16 17 117.35992 0.00005
49 Bend 10 16 18 116.35037 0.00003
50 Bend 11 5 12 109.84322 -0.00001
51 Bend 13 7 19 108.77692 0.00006
52 Bend 13 10 16 116.82685 0.00006
53 Bend 14 13 15 109.54220 0.00000
54 Bend 17 16 18 126.20866 -0.00008
55 Torsion 1 5 10 13 -56.93123 0.00001
56 Torsion 1 5 10 16 87.47353 0.00001
57 Torsion 1 6 7 13 -59.92877 -0.00003
58 Torsion 1 6 7 19 59.32949 0.00002
59 Torsion 2 1 5 10 172.07501 0.00001
60 Torsion 2 1 5 11 -67.32662 0.00004
61 Torsion 2 1 5 12 54.09030 0.00001
62 Torsion 2 1 6 7 -115.34083 0.00002
63 Torsion 2 1 6 8 6.92398 0.00005
64 Torsion 2 1 6 9 125.67990 0.00001
65 Torsion 3 2 1 5 -167.39313 0.00003
66 Torsion 3 2 1 6 -26.04933 0.00001
67 Torsion 4 2 1 5 15.22852 -0.00001
68 Torsion 4 2 1 6 156.57231 -0.00003
69 Torsion 5 1 6 7 25.44626 0.00002
70 Torsion 5 1 6 8 147.71107 0.00004
71 Torsion 5 1 6 9 -93.53300 0.00001
72 Torsion 5 10 13 7 24.31087 -0.00004
73 Torsion 5 10 13 14 144.60053 -0.00007
74 Torsion 5 10 13 15 -96.12014 -0.00002
75 Torsion 5 10 16 17 15.52241 0.00004
76 Torsion 5 10 16 18 -167.54590 0.00003
77 Torsion 6 1 5 10 30.18386 0.00001
78 Torsion 6 1 5 11 150.78223 0.00005
79 Torsion 6 1 5 12 -87.80086 0.00002
80 Torsion 6 7 13 10 34.58778 -0.00002
81 Torsion 6 7 13 14 -84.62047 -0.00003
82 Torsion 6 7 13 15 156.20483 -0.00001
83 Torsion 6 7 19 20 115.08918 -0.00005
84 Torsion 7 13 10 16 -120.05260 -0.00000
85 Torsion 8 6 7 13 179.51661 0.00001
86 Torsion 8 6 7 19 -61.22513 0.00005
87 Torsion 9 6 7 13 60.41281 -0.00001
88 Torsion 9 6 7 19 179.67107 0.00004
89 Torsion 10 13 7 19 -83.94755 -0.00000
90 Torsion 11 5 10 13 -177.56195 -0.00003
91 Torsion 11 5 10 16 -33.15719 -0.00003
92 Torsion 12 5 10 13 62.54302 0.00001
93 Torsion 12 5 10 16 -153.05222 0.00001
94 Torsion 13 7 19 20 -123.84103 -0.00004
95 Torsion 13 10 16 17 159.75804 -0.00000
96 Torsion 13 10 16 18 -23.31027 -0.00002
97 Torsion 14 13 7 19 156.84421 -0.00001
98 Torsion 14 13 10 16 0.23707 -0.00003
99 Torsion 15 13 7 19 37.66950 0.00001
100 Torsion 15 13 10 16 119.51639 0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 37870.9
Time prior to 1st pass: 37871.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3678191561 -1.69D+03 3.25D-05 6.36D-05 38061.9
d= 0,ls=0.0,diis 2 -768.3678288151 -9.66D-06 1.59D-05 2.80D-06 38252.8
d= 0,ls=0.0,diis 3 -768.3678283042 5.11D-07 7.27D-06 8.92D-06 38443.7
Total DFT energy = -768.367828304208
One electron energy = -2873.081633419150
Coulomb energy = 1282.529609345856
Exchange-Corr. energy = -96.328121753205
Nuclear repulsion energy = 918.512317522290
Numeric. integr. density = 100.000055315874
Total iterative time = 572.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028266D+01
MO Center= -1.2D+00, 3.2D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452774 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277588D+00
MO Center= 2.3D+00, 6.5D-01, 7.2D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404665 16 N s 356 0.253350 17 O s
385 0.250372 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265855D+00
MO Center= -1.4D+00, -2.0D+00, -2.0D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407438 2 N s 64 0.248498 3 O s
93 0.248431 4 O s
Vector 16 Occ=2.000000D+00 E=-1.122587D+00
MO Center= -1.4D+00, 1.2D+00, -7.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422510 19 O s 180 0.288353 7 N s
418 0.282759 19 O s
Vector 17 Occ=2.000000D+00 E=-1.096995D+00
MO Center= 2.5D+00, 6.7D-01, 8.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.352911 18 O s 356 0.349003 17 O s
389 -0.252131 18 O s 360 0.250297 17 O s
329 -0.214600 16 N py 325 -0.152096 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083730D+00
MO Center= -1.5D+00, -2.2D+00, -2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354815 3 O s 93 -0.346242 4 O s
68 0.255321 3 O s 97 -0.250392 4 O s
36 -0.153848 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035573D+00
MO Center= 2.1D-01, 1.8D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307196 10 N s 6 0.244378 1 N s
414 -0.188114 19 O s 122 0.163092 5 C s
233 0.152176 10 N s
Vector 20 Occ=2.000000D+00 E=-9.817347D-01
MO Center= 6.4D-02, -3.0D-01, 4.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.348394 1 N s 229 -0.293402 10 N s
Vector 21 Occ=2.000000D+00 E=-9.124602D-01
MO Center= -8.0D-01, 1.0D+00, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335453 7 N s 414 -0.258744 19 O s
418 -0.198070 19 O s 151 0.168735 6 C s
278 0.166642 13 C s 184 0.156667 7 N s
Vector 22 Occ=2.000000D+00 E=-7.919243D-01
MO Center= 7.0D-01, -9.5D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.331984 5 C s 327 -0.187724 16 N s
Vector 23 Occ=2.000000D+00 E=-7.869607D-01
MO Center= -3.7D-01, 5.1D-01, 8.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.309416 13 C s 151 -0.280600 6 C s
Vector 24 Occ=2.000000D+00 E=-7.150646D-01
MO Center= -1.9D-01, 5.2D-01, -7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261362 7 N s 151 -0.182389 6 C s
278 -0.176302 13 C s
Vector 25 Occ=2.000000D+00 E=-6.610674D-01
MO Center= 2.3D-02, -6.3D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207317 2 N s 229 0.187523 10 N s
6 -0.181690 1 N s 327 -0.174895 16 N s
64 -0.155524 3 O s
Vector 26 Occ=2.000000D+00 E=-6.178921D-01
MO Center= -3.6D-01, 6.4D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.151434 5 C s
Vector 27 Occ=2.000000D+00 E=-6.031593D-01
MO Center= 6.7D-01, 8.1D-02, 8.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 -0.153762 16 N px
Vector 28 Occ=2.000000D+00 E=-6.005723D-01
MO Center= 1.1D+00, 3.1D-02, 3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.209238 17 O s 389 0.201943 18 O s
356 0.195032 17 O s 327 -0.184555 16 N s
385 0.180714 18 O s 330 -0.154269 16 N pz
Vector 29 Occ=2.000000D+00 E=-5.851878D-01
MO Center= -1.1D-01, -1.1D-01, 2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.140548 1 N pz 38 0.127353 2 N pz
Vector 30 Occ=2.000000D+00 E=-5.792678D-01
MO Center= -2.9D-01, -1.1D+00, 1.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.169909 3 O s 97 0.167649 4 O s
330 0.160097 16 N pz 93 0.158072 4 O s
36 0.155696 2 N px
Vector 31 Occ=2.000000D+00 E=-5.693866D-01
MO Center= 5.8D-01, -1.2D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.150793 16 N px
Vector 32 Occ=2.000000D+00 E=-5.575548D-01
MO Center= -1.9D-01, 1.7D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.140627 2 N py 237 0.127550 10 N s
Vector 33 Occ=2.000000D+00 E=-5.418392D-01
MO Center= 5.8D-01, -4.4D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.188262 17 O s 329 0.179434 16 N py
389 -0.172421 18 O s 97 0.163679 4 O s
Vector 34 Occ=2.000000D+00 E=-5.280780D-01
MO Center= -3.7D-01, -6.4D-01, 9.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.174741 3 O s 38 0.166030 2 N pz
97 0.163876 4 O s 65 0.155871 3 O px
Vector 35 Occ=2.000000D+00 E=-5.115238D-01
MO Center= -8.4D-01, 8.0D-01, -6.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181460 19 O s 414 0.157593 19 O s
181 0.153291 7 N px
Vector 36 Occ=2.000000D+00 E=-4.874435D-01
MO Center= -5.8D-01, -1.4D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177357 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.751438D-01
MO Center= 1.1D-02, 6.6D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164575 19 O py 123 0.151732 5 C px
Vector 38 Occ=2.000000D+00 E=-4.610905D-01
MO Center= -1.5D-01, 1.3D+00, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.198865 13 C pz 313 -0.172002 15 H s
285 0.152311 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.556655D-01
MO Center= 2.1D-01, 2.4D-03, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.166348 5 C py 254 0.166296 11 H s
123 0.154171 5 C px
Vector 40 Occ=2.000000D+00 E=-4.456400D-01
MO Center= -8.1D-01, 5.5D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.209161 6 C px 205 -0.183230 8 H s
156 0.163458 6 C px
Vector 41 Occ=2.000000D+00 E=-3.745243D-01
MO Center= 5.4D-01, 6.7D-02, 9.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.166822 17 O pz 229 0.165161 10 N s
Vector 42 Occ=2.000000D+00 E=-3.578159D-01
MO Center= 8.0D-01, -4.2D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.217143 10 N s 14 -0.173912 1 N s
386 0.167906 18 O px 357 0.163532 17 O px
390 0.152439 18 O px
Vector 43 Occ=2.000000D+00 E=-3.543846D-01
MO Center= -1.2D+00, 1.2D+00, -9.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.270990 19 O py 420 0.259905 19 O py
415 0.224944 19 O px 419 0.210909 19 O px
412 0.187916 19 O py 417 -0.179571 19 O pz
421 -0.172086 19 O pz 411 0.155967 19 O px
Vector 44 Occ=2.000000D+00 E=-3.462571D-01
MO Center= 2.4D+00, 6.3D-01, 8.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.254647 18 O pz 359 0.238759 17 O pz
392 -0.230519 18 O pz 363 0.214835 17 O pz
43 0.190061 2 N s 237 -0.187904 10 N s
357 -0.187301 17 O px 384 -0.175089 18 O pz
361 -0.170038 17 O px 355 0.163828 17 O pz
Vector 45 Occ=2.000000D+00 E=-3.343459D-01
MO Center= -1.2D+00, -2.0D+00, -2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208566 4 O pz 67 -0.197163 3 O pz
66 0.192292 3 O py 100 0.187116 4 O pz
94 0.178666 4 O px 70 0.174970 3 O py
71 -0.175618 3 O pz 335 0.164024 16 N s
98 0.161486 4 O px 159 0.152857 6 C s
Vector 46 Occ=2.000000D+00 E=-3.321813D-01
MO Center= -1.4D-01, -5.3D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.187091 18 O px 390 0.179463 18 O px
95 -0.168329 4 O py 126 -0.151075 5 C s
Vector 47 Occ=2.000000D+00 E=-3.219675D-01
MO Center= 1.5D+00, 2.6D-01, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.184716 17 O px 357 0.182304 17 O px
359 0.169220 17 O pz 387 0.169383 18 O py
363 0.162888 17 O pz 358 0.158975 17 O py
Vector 48 Occ=2.000000D+00 E=-3.179705D-01
MO Center= -6.3D-01, -1.4D+00, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237545 4 O px 98 0.213525 4 O px
66 -0.212432 3 O py 70 -0.204438 3 O py
237 -0.186861 10 N s 90 0.165888 4 O px
232 -0.150892 10 N pz
Vector 49 Occ=2.000000D+00 E=-3.077331D-01
MO Center= -4.2D-01, -7.5D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.214418 1 N pz 13 0.179417 1 N pz
67 -0.171759 3 O pz 335 0.164137 16 N s
236 0.158971 10 N pz 237 -0.155553 10 N s
71 -0.154288 3 O pz
Vector 50 Occ=2.000000D+00 E=-2.890747D-01
MO Center= -6.5D-01, 6.3D-01, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.242152 7 N py 182 0.232765 7 N py
185 -0.168451 7 N px 178 0.159172 7 N py
Vector 51 Occ=0.000000D+00 E=-8.574545D-02
MO Center= 2.2D+00, 6.5D-01, 6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.477396 6 C s 334 0.342733 16 N pz
330 0.291346 16 N pz 332 -0.280971 16 N px
328 -0.236423 16 N px 286 -0.211493 13 C s
363 -0.212022 17 O pz 130 -0.207075 5 C s
392 -0.203529 18 O pz 326 0.192898 16 N pz
Vector 52 Occ=0.000000D+00 E=-7.376325D-02
MO Center= -1.3D+00, -1.9D+00, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.605491 5 C s 159 -0.514934 6 C s
43 0.424239 2 N s 237 -0.319295 10 N s
42 -0.310075 2 N pz 38 -0.267694 2 N pz
16 0.265422 1 N py 41 0.228870 2 N py
40 -0.226083 2 N px 286 0.224056 13 C s
Vector 53 Occ=0.000000D+00 E=-3.199432D-02
MO Center= -2.0D+00, 1.9D+00, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.898657 13 C s 159 2.361871 6 C s
441 -0.881479 20 H s 43 -0.790198 2 N s
315 -0.729132 15 H s 335 -0.689354 16 N s
207 -0.676292 8 H s 217 -0.550494 9 H s
305 -0.535393 14 H s 282 0.519545 13 C s
Vector 54 Occ=0.000000D+00 E=-5.013766D-03
MO Center= -4.2D-01, 1.5D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.051967 13 C s 217 -2.175208 9 H s
159 1.969577 6 C s 305 -1.492341 14 H s
256 -1.048317 11 H s 441 0.954716 20 H s
14 -0.899411 1 N s 237 -0.847670 10 N s
160 0.732214 6 C px 132 -0.723187 5 C py
Vector 55 Occ=0.000000D+00 E=-1.079956D-03
MO Center= 1.9D-01, 1.6D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.230601 6 C s 130 -3.654832 5 C s
315 3.404936 15 H s 286 -3.378573 13 C s
266 1.751274 12 H s 289 1.715115 13 C pz
217 -1.417354 9 H s 207 -1.118126 8 H s
305 -0.906480 14 H s 131 0.867652 5 C px
Vector 56 Occ=0.000000D+00 E= 8.071781D-03
MO Center= 1.8D-01, 8.9D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.001436 5 C s 286 -5.968211 13 C s
266 -2.577664 12 H s 315 1.790268 15 H s
305 1.580360 14 H s 14 -1.561064 1 N s
126 1.433187 5 C s 256 -1.435812 11 H s
239 1.102177 10 N py 207 -1.015567 8 H s
Vector 57 Occ=0.000000D+00 E= 1.738102D-02
MO Center= -1.9D+00, 7.4D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.960833 8 H s 159 -2.067011 6 C s
160 1.730009 6 C px 188 -1.626266 7 N s
217 -1.620924 9 H s 161 1.500132 6 C py
130 1.243810 5 C s 335 -0.860902 16 N s
422 0.835501 19 O s 206 0.688774 8 H s
Vector 58 Occ=0.000000D+00 E= 2.736469D-02
MO Center= 4.4D-01, 7.1D-02, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.193136 6 C s 256 3.613675 11 H s
188 -3.135521 7 N s 217 -3.008513 9 H s
130 -2.888430 5 C s 315 -2.382801 15 H s
305 2.274139 14 H s 286 -2.215932 13 C s
266 -2.095831 12 H s 160 1.863153 6 C px
Vector 59 Occ=0.000000D+00 E= 3.195497D-02
MO Center= -3.7D-01, -1.0D-01, 1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.949002 13 C s 256 -3.682864 11 H s
207 -3.358153 8 H s 266 3.186555 12 H s
130 -2.944189 5 C s 131 2.665265 5 C px
160 -2.508739 6 C px 288 -2.314667 13 C py
132 -2.105457 5 C py 188 -2.036067 7 N s
Vector 60 Occ=0.000000D+00 E= 3.767936D-02
MO Center= 2.1D-01, 1.1D+00, -5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.603520 5 C s 305 -4.989143 14 H s
266 -4.784682 12 H s 159 -3.910486 6 C s
286 3.838403 13 C s 315 3.672021 15 H s
289 3.422679 13 C pz 256 3.028106 11 H s
132 2.669172 5 C py 237 -2.494584 10 N s
Vector 61 Occ=0.000000D+00 E= 4.099872D-02
MO Center= 8.3D-01, 1.2D+00, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.046877 6 C s 286 -4.408112 13 C s
305 2.642823 14 H s 160 2.236201 6 C px
217 -2.187587 9 H s 207 2.135160 8 H s
289 -2.021829 13 C pz 287 1.988957 13 C px
43 -1.806275 2 N s 256 -1.336294 11 H s
Vector 62 Occ=0.000000D+00 E= 5.298297D-02
MO Center= -5.3D-01, -9.4D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.886131 6 C s 188 -3.823320 7 N s
286 3.233281 13 C s 162 -2.359670 6 C pz
256 -2.188074 11 H s 43 -2.048011 2 N s
160 1.996021 6 C px 14 -1.896723 1 N s
315 -1.344208 15 H s 45 -1.252681 2 N py
Vector 63 Occ=0.000000D+00 E= 6.920326D-02
MO Center= -3.5D-01, 5.6D-01, -7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.422025 6 C s 130 4.574913 5 C s
266 -4.276225 12 H s 14 -3.035951 1 N s
188 -2.913167 7 N s 162 -2.541373 6 C pz
133 -2.393994 5 C pz 132 1.927763 5 C py
72 1.448609 3 O s 155 1.443568 6 C s
Vector 64 Occ=0.000000D+00 E= 7.241885D-02
MO Center= -5.9D-01, 1.5D+00, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -5.341678 13 C s 237 5.028594 10 N s
217 4.153409 9 H s 315 -3.655039 15 H s
130 -3.566806 5 C s 289 -3.404254 13 C pz
305 3.267945 14 H s 14 3.072715 1 N s
422 2.691086 19 O s 191 2.148911 7 N pz
Vector 65 Occ=0.000000D+00 E= 8.498482D-02
MO Center= -5.0D-01, 3.6D-01, 9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.325823 5 C s 207 -5.117660 8 H s
160 -4.202993 6 C px 237 -3.832741 10 N s
131 -3.800055 5 C px 159 2.929865 6 C s
188 -2.761822 7 N s 287 2.743161 13 C px
256 2.223177 11 H s 315 2.090445 15 H s
Vector 66 Occ=0.000000D+00 E= 8.878369D-02
MO Center= -4.5D-01, 2.8D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.073178 5 C s 159 -12.178695 6 C s
160 -5.667272 6 C px 43 4.700224 2 N s
207 -4.351420 8 H s 133 3.651327 5 C pz
217 3.436729 9 H s 256 -2.400583 11 H s
287 -2.260669 13 C px 132 2.203006 5 C py
Vector 67 Occ=0.000000D+00 E= 9.103059D-02
MO Center= 7.8D-02, 1.1D+00, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.776868 13 C s 159 8.407797 6 C s
237 -7.095656 10 N s 188 -6.491443 7 N s
315 -6.414825 15 H s 217 -4.771865 9 H s
14 -3.806396 1 N s 289 -3.730345 13 C pz
160 3.593362 6 C px 305 3.068703 14 H s
Vector 68 Occ=0.000000D+00 E= 9.640379D-02
MO Center= 2.4D-01, -6.2D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.413732 5 C s 159 -8.925472 6 C s
335 -7.127036 16 N s 43 -4.948605 2 N s
131 -4.798087 5 C px 256 4.219128 11 H s
207 4.154722 8 H s 132 3.975883 5 C py
237 3.949370 10 N s 240 3.193638 10 N pz
Vector 69 Occ=0.000000D+00 E= 9.783002D-02
MO Center= 3.3D-01, 8.5D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.945114 6 C s 266 6.103631 12 H s
286 -5.795136 13 C s 188 -5.630994 7 N s
305 -4.681098 14 H s 288 4.489952 13 C py
335 3.824762 16 N s 160 3.503609 6 C px
256 -3.318833 11 H s 237 2.971101 10 N s
Vector 70 Occ=0.000000D+00 E= 1.026589D-01
MO Center= -2.6D-01, -8.0D-01, -5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.154091 1 N s 188 -5.379257 7 N s
132 4.565914 5 C py 256 4.209011 11 H s
335 -3.977130 16 N s 45 -3.774680 2 N py
44 -3.291585 2 N px 159 -3.245687 6 C s
72 -2.930925 3 O s 43 -2.385314 2 N s
Vector 71 Occ=0.000000D+00 E= 1.046342D-01
MO Center= 4.4D-01, 1.2D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.501351 13 C s 130 -17.816188 5 C s
14 6.953942 1 N s 132 -5.276663 5 C py
237 4.771695 10 N s 315 -4.534678 15 H s
239 -4.198644 10 N py 159 -3.770645 6 C s
288 -3.784863 13 C py 393 -3.395766 18 O s
Vector 72 Occ=0.000000D+00 E= 1.116452D-01
MO Center= -7.8D-01, 1.2D+00, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.824479 6 C s 286 -13.063965 13 C s
237 11.871099 10 N s 130 -10.240732 5 C s
43 -8.060194 2 N s 162 -4.903271 6 C pz
335 -4.533319 16 N s 14 3.980184 1 N s
133 -3.854008 5 C pz 16 -3.801709 1 N py
Vector 73 Occ=0.000000D+00 E= 1.143316D-01
MO Center= -1.6D-01, 7.5D-01, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.756402 9 H s 159 -7.685211 6 C s
14 5.984421 1 N s 43 -5.758462 2 N s
162 -5.348863 6 C pz 237 -4.566429 10 N s
266 3.968079 12 H s 131 3.687707 5 C px
130 -3.096490 5 C s 238 -3.054601 10 N px
Vector 74 Occ=0.000000D+00 E= 1.186087D-01
MO Center= 5.7D-01, 1.9D-01, 4.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.777678 5 C s 286 -8.279956 13 C s
256 -5.789116 11 H s 159 -4.945142 6 C s
207 3.937513 8 H s 337 3.646081 16 N py
393 -3.488594 18 O s 305 3.131588 14 H s
133 3.112971 5 C pz 43 2.992181 2 N s
Vector 75 Occ=0.000000D+00 E= 1.209879D-01
MO Center= -6.0D-01, 9.2D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.757980 5 C s 207 -5.877672 8 H s
160 -5.348152 6 C px 188 5.072511 7 N s
217 4.256710 9 H s 256 -2.379728 11 H s
315 -2.322082 15 H s 72 -2.287317 3 O s
189 2.170293 7 N px 133 2.096154 5 C pz
Vector 76 Occ=0.000000D+00 E= 1.227565D-01
MO Center= -7.8D-02, 3.8D-01, -9.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.513168 5 C s 266 -6.191041 12 H s
43 -5.702786 2 N s 159 -4.926889 6 C s
207 4.486699 8 H s 288 4.495100 13 C py
335 4.023631 16 N s 286 -3.915774 13 C s
160 3.707979 6 C px 14 3.504418 1 N s
Vector 77 Occ=0.000000D+00 E= 1.288357D-01
MO Center= -5.9D-02, 6.8D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.563636 6 C s 130 -11.935350 5 C s
289 -8.682277 13 C pz 315 -8.115612 15 H s
266 8.047598 12 H s 160 7.207291 6 C px
237 6.828541 10 N s 305 6.372072 14 H s
43 -5.652147 2 N s 286 -5.418228 13 C s
Vector 78 Occ=0.000000D+00 E= 1.304638D-01
MO Center= -8.5D-01, -4.5D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.702558 7 N s 286 -4.308153 13 C s
207 4.281196 8 H s 160 3.950971 6 C px
237 3.873004 10 N s 422 -3.640913 19 O s
335 -3.234384 16 N s 101 3.078357 4 O s
72 -2.460364 3 O s 44 -2.427832 2 N px
Vector 79 Occ=0.000000D+00 E= 1.370910D-01
MO Center= 1.0D-01, -2.5D-02, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.837862 6 C s 256 -6.322824 11 H s
305 5.098546 14 H s 188 -4.840815 7 N s
131 4.479191 5 C px 132 -4.090995 5 C py
126 3.616326 5 C s 337 -3.517117 16 N py
239 3.158443 10 N py 364 -2.939982 17 O s
Vector 80 Occ=0.000000D+00 E= 1.418606D-01
MO Center= 5.3D-01, 1.7D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.334154 13 C s 159 -9.990752 6 C s
256 -6.408506 11 H s 132 -5.134456 5 C py
289 4.651456 13 C pz 305 -4.598249 14 H s
160 -4.161910 6 C px 14 4.080007 1 N s
72 -4.004365 3 O s 364 -3.844318 17 O s
Vector 81 Occ=0.000000D+00 E= 1.519992D-01
MO Center= -3.3D-01, 4.8D-01, -7.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.702186 7 N s 14 9.195333 1 N s
159 -8.872909 6 C s 422 -7.509925 19 O s
237 -6.349704 10 N s 335 5.986962 16 N s
337 -4.854443 16 N py 266 4.633302 12 H s
364 -4.452388 17 O s 162 4.273051 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.624562D-01
MO Center= -2.5D-02, -2.9D-02, 2.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.699914 2 N s 14 -10.977558 1 N s
159 -9.586306 6 C s 286 8.391813 13 C s
16 6.206780 1 N py 44 6.055728 2 N px
130 -5.142609 5 C s 101 -3.598497 4 O s
45 3.217937 2 N py 72 3.173223 3 O s
Vector 83 Occ=0.000000D+00 E= 1.666185D-01
MO Center= -3.5D-01, -6.2D-01, -8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.977536 2 N s 14 -9.623962 1 N s
46 7.367798 2 N pz 72 -6.973025 3 O s
101 6.722450 4 O s 45 6.266934 2 N py
132 -5.845213 5 C py 130 -4.592484 5 C s
16 4.197170 1 N py 289 -3.703884 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.685925D-01
MO Center= 6.2D-01, 1.2D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.489238 5 C s 159 -15.953071 6 C s
237 -11.937401 10 N s 335 10.419110 16 N s
337 7.059756 16 N py 14 6.724462 1 N s
393 -6.461352 18 O s 364 5.435143 17 O s
160 -5.322390 6 C px 336 -5.015909 16 N px
Vector 85 Occ=0.000000D+00 E= 1.770673D-01
MO Center= -8.3D-01, -4.2D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.810298 13 C s 188 -11.160902 7 N s
130 -10.499976 5 C s 422 6.930975 19 O s
288 -6.264303 13 C py 155 5.870561 6 C s
190 4.754080 7 N py 159 -4.645474 6 C s
282 3.572371 13 C s 191 3.182879 7 N pz
Vector 86 Occ=0.000000D+00 E= 1.786035D-01
MO Center= -3.1D-01, 5.5D-01, 3.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.396927 5 C s 335 -6.508614 16 N s
43 5.914599 2 N s 159 -4.317873 6 C s
14 -3.641860 1 N s 238 2.298495 10 N px
286 2.121362 13 C s 162 2.034318 6 C pz
16 1.842552 1 N py 15 1.824791 1 N px
Vector 87 Occ=0.000000D+00 E= 1.865726D-01
MO Center= 2.9D-01, 4.2D-01, -3.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.997352 10 N s 335 -10.663420 16 N s
188 6.652387 7 N s 286 -5.068806 13 C s
282 -4.832636 13 C s 43 4.707454 2 N s
131 3.444272 5 C px 240 3.402951 10 N pz
266 3.163538 12 H s 161 3.036954 6 C py
Vector 88 Occ=0.000000D+00 E= 1.924953D-01
MO Center= 4.2D-01, 2.4D-02, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.727148 2 N s 14 -10.614498 1 N s
188 9.315136 7 N s 130 7.402052 5 C s
286 -5.986867 13 C s 238 5.887681 10 N px
237 -4.129107 10 N s 126 3.907451 5 C s
335 -3.873288 16 N s 217 -3.726271 9 H s
Vector 89 Occ=0.000000D+00 E= 2.048433D-01
MO Center= 1.1D+00, 4.2D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.897025 10 N s 159 -7.950131 6 C s
188 7.596690 7 N s 286 -6.253933 13 C s
335 -6.274405 16 N s 337 4.446940 16 N py
266 3.778398 12 H s 393 -3.533252 18 O s
288 3.421361 13 C py 338 3.323237 16 N pz
Vector 90 Occ=0.000000D+00 E= 2.067128D-01
MO Center= -3.1D-01, 5.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.639147 2 N s 286 15.042646 13 C s
130 -13.900751 5 C s 159 -10.272911 6 C s
16 5.734422 1 N py 15 5.236125 1 N px
160 -4.025032 6 C px 131 3.727172 5 C px
238 3.551213 10 N px 315 -3.316811 15 H s
Vector 91 Occ=0.000000D+00 E= 2.091528D-01
MO Center= 5.2D-02, -8.2D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.407351 5 C px 159 4.079618 6 C s
337 3.623616 16 N py 43 3.312872 2 N s
289 -3.292014 13 C pz 188 3.166515 7 N s
335 3.130007 16 N s 256 -3.029967 11 H s
393 -3.038792 18 O s 286 -2.846084 13 C s
Vector 92 Occ=0.000000D+00 E= 2.218827D-01
MO Center= -2.6D-01, 1.1D+00, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.131947 16 N s 286 -8.763897 13 C s
159 -8.332530 6 C s 160 -6.264806 6 C px
188 5.098882 7 N s 207 -4.754731 8 H s
282 -4.273331 13 C s 43 3.673993 2 N s
238 -3.642221 10 N px 130 3.481240 5 C s
Vector 93 Occ=0.000000D+00 E= 2.230647D-01
MO Center= -1.2D-01, -5.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.798658 5 C s 159 5.574801 6 C s
14 -5.266607 1 N s 133 4.865618 5 C pz
44 4.349673 2 N px 15 -4.142249 1 N px
337 4.009634 16 N py 286 -3.986317 13 C s
72 3.885757 3 O s 188 -3.628977 7 N s
Vector 94 Occ=0.000000D+00 E= 2.310528D-01
MO Center= -5.0D-01, 3.7D-01, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.943435 6 C py 237 -4.892912 10 N s
335 4.778213 16 N s 43 4.551551 2 N s
191 -4.324793 7 N pz 287 3.857826 13 C px
130 -3.385892 5 C s 17 3.278104 1 N pz
131 -3.128829 5 C px 207 -2.953820 8 H s
Vector 95 Occ=0.000000D+00 E= 2.377642D-01
MO Center= -3.5D-01, 4.4D-01, -1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.462763 6 C s 286 -16.535556 13 C s
160 9.780612 6 C px 43 -8.615929 2 N s
130 -6.526931 5 C s 335 -6.245994 16 N s
16 -4.991370 1 N py 237 4.938914 10 N s
305 4.775122 14 H s 289 -4.711219 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.397399D-01
MO Center= 1.3D-01, -2.1D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.329299 16 N s 132 5.888203 5 C py
286 -5.601094 13 C s 238 -4.400779 10 N px
239 4.201808 10 N py 288 3.755252 13 C py
14 3.474347 1 N s 191 3.429066 7 N pz
16 -2.876691 1 N py 188 -2.885266 7 N s
Vector 97 Occ=0.000000D+00 E= 2.432351D-01
MO Center= -2.6D-01, 6.4D-02, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.377475 5 C s 159 -16.596490 6 C s
335 -10.439326 16 N s 14 -8.277238 1 N s
132 7.091051 5 C py 131 -5.503850 5 C px
162 4.583293 6 C pz 207 4.228806 8 H s
133 3.964465 5 C pz 189 -3.957142 7 N px
Vector 98 Occ=0.000000D+00 E= 2.521831D-01
MO Center= -1.6D-01, 2.9D-01, 7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.560513 6 C s 130 -24.260863 5 C s
160 8.488737 6 C px 14 -7.241400 1 N s
217 -7.174595 9 H s 15 5.768940 1 N px
188 -5.529834 7 N s 155 5.181450 6 C s
132 -4.668712 5 C py 17 -4.259398 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.593676D-01
MO Center= -2.1D-01, -2.7D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 11.487126 16 N s 188 -8.801991 7 N s
286 -8.235929 13 C s 190 6.734813 7 N py
238 -6.457630 10 N px 422 6.014291 19 O s
43 5.536514 2 N s 16 4.947230 1 N py
159 -3.371557 6 C s 160 -2.961862 6 C px
Vector 100 Occ=0.000000D+00 E= 2.616743D-01
MO Center= 1.4D-01, 5.2D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -24.590436 13 C s 130 24.319425 5 C s
14 -10.782351 1 N s 335 9.574020 16 N s
188 8.914480 7 N s 159 8.423342 6 C s
288 5.657132 13 C py 238 -5.376033 10 N px
132 5.339611 5 C py 16 -4.994094 1 N py
Vector 101 Occ=0.000000D+00 E= 2.642503D-01
MO Center= 2.3D-01, 4.4D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 30.486550 13 C s 159 -17.395574 6 C s
288 -8.303110 13 C py 160 -8.064267 6 C px
335 -6.006094 16 N s 289 5.453642 13 C pz
337 -5.445641 16 N py 161 -5.189050 6 C py
207 -4.643801 8 H s 132 -4.596387 5 C py
Vector 102 Occ=0.000000D+00 E= 2.677852D-01
MO Center= 6.7D-01, 6.3D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 25.795123 13 C s 237 -13.979892 10 N s
159 -9.176993 6 C s 14 9.023869 1 N s
43 -6.892050 2 N s 335 6.803607 16 N s
289 5.160285 13 C pz 160 -4.855277 6 C px
337 4.763276 16 N py 16 -4.229920 1 N py
Vector 103 Occ=0.000000D+00 E= 2.797678D-01
MO Center= -2.7D-01, -1.4D-01, 6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.061052 5 C s 43 -7.159489 2 N s
237 -6.834180 10 N s 286 -5.857811 13 C s
14 5.463536 1 N s 159 4.490645 6 C s
335 -4.470558 16 N s 133 3.228521 5 C pz
239 3.237683 10 N py 45 -2.819714 2 N py
Vector 104 Occ=0.000000D+00 E= 2.823983D-01
MO Center= 7.6D-01, 3.9D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.159862 5 C s 237 -11.163388 10 N s
335 8.503487 16 N s 286 -5.535135 13 C s
133 5.162145 5 C pz 337 4.517928 16 N py
289 -3.835612 13 C pz 393 -3.844741 18 O s
161 3.395302 6 C py 238 -3.206312 10 N px
Vector 105 Occ=0.000000D+00 E= 2.832656D-01
MO Center= 2.7D-01, 4.8D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 19.408174 16 N s 237 -17.168916 10 N s
289 -8.580155 13 C pz 191 7.732785 7 N pz
14 -7.146891 1 N s 315 -6.846106 15 H s
286 6.608614 13 C s 160 -6.512309 6 C px
159 -6.190917 6 C s 130 5.890855 5 C s
Vector 106 Occ=0.000000D+00 E= 2.947109D-01
MO Center= 4.6D-02, 1.4D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.117608 13 C s 335 -21.032754 16 N s
14 -14.942731 1 N s 237 12.405087 10 N s
239 -8.911948 10 N py 188 -7.434822 7 N s
43 6.485610 2 N s 240 5.094151 10 N pz
288 -4.747779 13 C py 238 3.810161 10 N px
Vector 107 Occ=0.000000D+00 E= 2.961054D-01
MO Center= -6.4D-01, -5.1D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.203491 2 N s 130 -22.512557 5 C s
14 -17.370669 1 N s 16 9.546898 1 N py
132 -8.821302 5 C py 131 8.543504 5 C px
15 7.749848 1 N px 237 7.391285 10 N s
101 -6.841987 4 O s 44 6.714513 2 N px
Vector 108 Occ=0.000000D+00 E= 3.013066D-01
MO Center= -2.1D-01, 1.1D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -30.297482 16 N s 237 28.423081 10 N s
43 -16.339026 2 N s 159 15.712714 6 C s
286 -11.797213 13 C s 188 -9.891424 7 N s
240 8.532492 10 N pz 162 -6.813275 6 C pz
14 6.731348 1 N s 207 -6.197836 8 H s
Vector 109 Occ=0.000000D+00 E= 3.083943D-01
MO Center= 4.1D-01, 7.5D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.467191 7 N s 159 -16.306660 6 C s
43 -12.020913 2 N s 14 11.073863 1 N s
237 10.769323 10 N s 239 -9.119799 10 N py
337 8.128581 16 N py 130 -6.760695 5 C s
16 -5.732531 1 N py 126 -5.040381 5 C s
Vector 110 Occ=0.000000D+00 E= 3.130616D-01
MO Center= -1.8D-02, -3.4D-01, -6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.213128 2 N s 335 -24.636164 16 N s
14 -21.632735 1 N s 130 19.429479 5 C s
16 9.810588 1 N py 286 -8.082197 13 C s
188 -7.732433 7 N s 237 7.561485 10 N s
45 7.164133 2 N py 46 6.465167 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.161042D-01
MO Center= -2.0D-01, -9.6D-01, -5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.942884 2 N s 14 -14.418646 1 N s
15 11.031986 1 N px 132 9.838485 5 C py
335 -9.651155 16 N s 256 8.914996 11 H s
130 8.320876 5 C s 160 -7.843764 6 C px
131 -7.744414 5 C px 266 -6.527074 12 H s
Vector 112 Occ=0.000000D+00 E= 3.188621D-01
MO Center= 7.7D-01, 4.4D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.571718 2 N s 266 7.856809 12 H s
133 6.629755 5 C pz 289 6.035760 13 C pz
130 -5.246559 5 C s 16 4.932117 1 N py
131 4.794448 5 C px 14 -4.608558 1 N s
237 -4.619718 10 N s 336 -4.416416 16 N px
Vector 113 Occ=0.000000D+00 E= 3.228143D-01
MO Center= 2.9D-01, -8.8D-01, 3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 24.078091 16 N s 237 -17.790474 10 N s
43 17.138912 2 N s 14 -10.351922 1 N s
286 -7.308459 13 C s 188 7.135338 7 N s
45 6.459178 2 N py 336 -6.477375 16 N px
44 6.096954 2 N px 133 -6.085327 5 C pz
Vector 114 Occ=0.000000D+00 E= 3.304892D-01
MO Center= 4.0D-01, 4.4D-02, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.407865 16 N s 289 9.120780 13 C pz
237 -9.051392 10 N s 43 -7.107652 2 N s
240 -7.093590 10 N pz 315 6.582914 15 H s
14 5.654473 1 N s 131 -5.493177 5 C px
130 5.257341 5 C s 265 -4.613088 12 H s
Vector 115 Occ=0.000000D+00 E= 3.328955D-01
MO Center= 4.3D-01, -2.5D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.011601 16 N s 159 -14.205378 6 C s
43 13.229123 2 N s 14 -8.638441 1 N s
160 -8.305936 6 C px 237 -7.976485 10 N s
238 -6.564221 10 N px 393 -5.864216 18 O s
17 5.820858 1 N pz 289 5.761497 13 C pz
Vector 116 Occ=0.000000D+00 E= 3.393271D-01
MO Center= -1.8D-02, -4.8D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.549633 2 N s 188 -16.621047 7 N s
14 16.328524 1 N s 335 11.407003 16 N s
422 8.256133 19 O s 17 -5.825000 1 N pz
238 -5.193963 10 N px 44 -4.904203 2 N px
45 -4.919078 2 N py 191 4.295712 7 N pz
Vector 117 Occ=0.000000D+00 E= 3.418577D-01
MO Center= -2.9D-01, 1.9D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 9.248048 19 O s 14 7.352473 1 N s
130 6.519134 5 C s 286 -6.473551 13 C s
16 5.810189 1 N py 440 -5.712703 20 H s
424 5.099995 19 O py 131 -4.979147 5 C px
132 4.597566 5 C py 191 4.532596 7 N pz
Vector 118 Occ=0.000000D+00 E= 3.470012D-01
MO Center= 1.3D-01, 5.3D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.404800 6 C s 188 -19.240311 7 N s
335 8.995035 16 N s 286 8.420080 13 C s
130 -7.594640 5 C s 162 -6.584961 6 C pz
14 -5.821207 1 N s 338 -5.712816 16 N pz
238 -5.068071 10 N px 239 -5.006196 10 N py
Vector 119 Occ=0.000000D+00 E= 3.507384D-01
MO Center= -4.2D-01, -1.1D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.780364 2 N s 16 9.728212 1 N py
101 -7.958725 4 O s 337 6.963033 16 N py
159 -6.353932 6 C s 130 -5.450311 5 C s
393 -5.176134 18 O s 237 -4.659874 10 N s
44 4.468482 2 N px 286 4.448076 13 C s
Vector 120 Occ=0.000000D+00 E= 3.569363D-01
MO Center= -6.7D-01, -5.8D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.867477 2 N s 130 19.637691 5 C s
188 19.134150 7 N s 159 -18.604339 6 C s
237 -11.010647 10 N s 14 -8.480286 1 N s
72 -8.162871 3 O s 286 -8.170725 13 C s
126 7.948797 5 C s 289 6.999296 13 C pz
Vector 121 Occ=0.000000D+00 E= 3.641429D-01
MO Center= 7.4D-01, 8.6D-02, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.824279 5 C s 237 -11.826638 10 N s
159 -8.590576 6 C s 43 -7.788770 2 N s
14 6.897062 1 N s 364 5.965887 17 O s
393 5.680611 18 O s 15 -5.438663 1 N px
238 -5.416257 10 N px 217 5.340343 9 H s
Vector 122 Occ=0.000000D+00 E= 3.717501D-01
MO Center= 4.8D-01, 3.3D-02, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 23.835180 10 N s 335 -19.847921 16 N s
43 -17.404107 2 N s 130 14.632614 5 C s
188 -13.514523 7 N s 338 9.069698 16 N pz
336 7.373514 16 N px 159 6.899953 6 C s
240 6.268086 10 N pz 393 -5.878347 18 O s
Vector 123 Occ=0.000000D+00 E= 3.801078D-01
MO Center= 1.3D-01, 6.1D-01, -4.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.851134 7 N s 237 15.581713 10 N s
335 -13.569461 16 N s 14 -12.779387 1 N s
422 -9.899500 19 O s 282 -9.327404 13 C s
286 7.760273 13 C s 336 7.105451 16 N px
191 -6.906215 7 N pz 190 -6.769237 7 N py
Vector 124 Occ=0.000000D+00 E= 3.907275D-01
MO Center= 6.1D-02, -1.1D+00, 7.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.776561 1 N s 43 -27.264485 2 N s
130 -19.653592 5 C s 286 14.376952 13 C s
16 -14.290994 1 N py 335 12.673121 16 N s
45 -11.384588 2 N py 364 -11.071180 17 O s
188 -9.391840 7 N s 15 -8.725436 1 N px
Vector 125 Occ=0.000000D+00 E= 4.037947D-01
MO Center= -3.3D-01, -7.0D-01, -8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.595605 6 C s 101 12.448915 4 O s
237 -12.335638 10 N s 14 11.220125 1 N s
43 -10.408346 2 N s 335 8.391192 16 N s
44 -7.594913 2 N px 188 6.987669 7 N s
46 6.708517 2 N pz 239 -5.666784 10 N py
Vector 126 Occ=0.000000D+00 E= 4.085646D-01
MO Center= 2.0D-01, -4.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.152974 2 N s 159 -18.096413 6 C s
286 15.900048 13 C s 237 10.991653 10 N s
130 -10.856120 5 C s 14 -9.969985 1 N s
17 8.004221 1 N pz 155 -7.248497 6 C s
393 6.257359 18 O s 44 6.163263 2 N px
Vector 127 Occ=0.000000D+00 E= 4.204729D-01
MO Center= 4.1D-01, -2.9D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.329486 2 N s 237 -26.717825 10 N s
335 22.634758 16 N s 14 -14.218890 1 N s
422 -10.208155 19 O s 15 8.874116 1 N px
188 8.483342 7 N s 45 8.339439 2 N py
16 7.801552 1 N py 336 -7.651765 16 N px
Vector 128 Occ=0.000000D+00 E= 4.244071D-01
MO Center= -7.3D-01, 2.2D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.018529 2 N s 14 27.949498 1 N s
335 19.180889 16 N s 422 -18.782209 19 O s
188 18.391222 7 N s 130 14.369231 5 C s
237 -13.162481 10 N s 15 -12.562991 1 N px
286 -12.554985 13 C s 16 -9.806874 1 N py
Vector 129 Occ=0.000000D+00 E= 4.373684D-01
MO Center= -1.4D-01, 2.2D-02, 6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 33.803820 16 N s 188 -29.487956 7 N s
422 21.568794 19 O s 364 -11.360345 17 O s
238 -10.855748 10 N px 72 -9.015941 3 O s
14 -8.468789 1 N s 190 8.111152 7 N py
155 7.743756 6 C s 338 -7.439171 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.546230D-01
MO Center= 4.2D-01, 9.3D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 11.367785 17 O s 393 -10.925875 18 O s
337 10.077723 16 N py 422 9.228942 19 O s
159 -8.615319 6 C s 282 7.716174 13 C s
286 7.224408 13 C s 188 -7.077267 7 N s
184 -5.255070 7 N s 43 4.874102 2 N s
Vector 131 Occ=0.000000D+00 E= 4.690788D-01
MO Center= -4.9D-01, -5.2D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.866754 3 O s 101 -15.134771 4 O s
188 -14.185696 7 N s 335 11.806599 16 N s
422 11.428219 19 O s 44 10.479276 2 N px
46 -10.056121 2 N pz 237 -9.939422 10 N s
130 9.591471 5 C s 393 -9.599921 18 O s
Vector 132 Occ=0.000000D+00 E= 4.747890D-01
MO Center= 5.8D-01, -4.9D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 16.196812 17 O s 393 -15.734279 18 O s
337 14.897575 16 N py 101 13.730728 4 O s
72 -12.314363 3 O s 286 -9.882204 13 C s
44 -7.807683 2 N px 130 7.726600 5 C s
46 7.466483 2 N pz 288 3.170329 13 C py
Vector 133 Occ=0.000000D+00 E= 4.971432D-01
MO Center= 2.1D-02, 6.2D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.833990 16 N s 286 -13.290497 13 C s
43 7.453766 2 N s 422 7.417987 19 O s
237 -7.023024 10 N s 282 -5.942540 13 C s
364 -5.449269 17 O s 240 -5.147720 10 N pz
16 4.961198 1 N py 238 -4.646492 10 N px
Vector 134 Occ=0.000000D+00 E= 5.039687D-01
MO Center= -4.4D-01, 4.4D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.444985 6 C s 155 14.828410 6 C s
188 -9.640757 7 N s 130 -8.746189 5 C s
10 -6.178556 1 N s 132 -5.926874 5 C py
126 5.145738 5 C s 393 5.160055 18 O s
184 -4.854834 7 N s 422 4.789586 19 O s
center of mass
--------------
x = 0.07004549 y = -0.07347907 z = 0.00761152
moments of inertia (a.u.)
------------------
1927.882098636278 -632.040454016922 -392.876284443698
-632.040454016922 2320.699426413108 -120.558402494659
-392.876284443698 -120.558402494659 3450.362473910908
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.730716 -2.343373 -2.343373 3.956029
1 0 1 0 1.739811 1.758708 1.758708 -1.777605
1 0 0 1 -0.435766 0.202489 0.202489 -0.840744
2 2 0 0 -62.549086 -524.335761 -524.335761 986.122436
2 1 1 0 -8.036569 -157.943363 -157.943363 307.850158
2 1 0 1 -3.549272 -98.749472 -98.749472 193.949673
2 0 2 0 -60.730952 -428.612260 -428.612260 796.493568
2 0 1 1 -3.256487 -30.724897 -30.724897 58.193307
2 0 0 2 -55.481384 -137.402479 -137.402479 219.323573
Line search:
step= 1.00 grad=-4.3D-06 hess= 1.6D-06 energy= -768.367828 mode=accept
new step= 1.00 predicted energy= -768.367828
--------
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 N 7.0000 -0.50836658 -0.83203180 0.20424219
2 N 7.0000 -1.28291998 -1.92121205 -0.15854367
3 O 8.0000 -2.33561651 -2.09383941 0.44057994
4 O 8.0000 -0.81338721 -2.65099139 -1.02377299
5 C 6.0000 0.58718071 -0.51502380 -0.73774076
6 C 6.0000 -1.20082070 0.32318607 0.80499001
7 N 7.0000 -1.10834030 1.50554058 -0.03157019
8 H 1.0000 -2.23506372 0.04549883 0.96645084
9 H 1.0000 -0.74217772 0.56662559 1.76318569
10 N 7.0000 1.18574819 0.73822723 -0.33737960
11 H 1.0000 1.32854183 -1.30095975 -0.72469232
12 H 1.0000 0.19482353 -0.39294831 -1.74606790
13 C 6.0000 0.27737679 1.90217029 -0.25148840
14 H 1.0000 0.61202740 2.51619428 0.57787800
15 H 1.0000 0.32159428 2.47832469 -1.17069401
16 N 7.0000 2.22377139 0.66998274 0.61254260
17 O 8.0000 2.73399301 -0.41955568 0.80723830
18 O 8.0000 2.56389558 1.72816387 1.12129872
19 O 8.0000 -1.70707521 1.18528216 -1.30593034
20 H 1.0000 -2.47245196 1.76857806 -1.34587631
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 918.5123175223
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.9560292162 -1.7776047347 -0.8407438852
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 38455.9
Time prior to 1st pass: 38456.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3678290867 -1.69D+03 1.02D-05 2.20D-07 38646.8
d= 0,ls=0.0,diis 2 -768.3678290103 7.64D-08 5.27D-06 1.15D-06 38837.7
Total DFT energy = -768.367829010282
One electron energy = -2873.082611215399
Coulomb energy = 1282.530068078997
Exchange-Corr. energy = -96.327603396170
Nuclear repulsion energy = 918.512317522290
Numeric. integr. density = 100.000055313269
Total iterative time = 381.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028261D+01
MO Center= -1.2D+00, 3.2D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452774 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277569D+00
MO Center= 2.3D+00, 6.5D-01, 7.2D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404659 16 N s 356 0.253348 17 O s
385 0.250383 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265836D+00
MO Center= -1.4D+00, -2.0D+00, -2.0D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407429 2 N s 64 0.248509 3 O s
93 0.248440 4 O s
Vector 16 Occ=2.000000D+00 E=-1.122580D+00
MO Center= -1.4D+00, 1.2D+00, -7.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422535 19 O s 180 0.288346 7 N s
418 0.282777 19 O s
Vector 17 Occ=2.000000D+00 E=-1.096981D+00
MO Center= 2.5D+00, 6.7D-01, 8.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.352914 18 O s 356 0.349008 17 O s
389 -0.252134 18 O s 360 0.250300 17 O s
329 -0.214594 16 N py 325 -0.152092 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083716D+00
MO Center= -1.5D+00, -2.2D+00, -2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354815 3 O s 93 -0.346253 4 O s
68 0.255321 3 O s 97 -0.250399 4 O s
36 -0.153841 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035545D+00
MO Center= 2.1D-01, 1.8D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307222 10 N s 6 0.244336 1 N s
414 -0.188085 19 O s 122 0.163089 5 C s
233 0.152195 10 N s
Vector 20 Occ=2.000000D+00 E=-9.817006D-01
MO Center= 6.3D-02, -3.0D-01, 4.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.348411 1 N s 229 -0.293366 10 N s
Vector 21 Occ=2.000000D+00 E=-9.124447D-01
MO Center= -8.0D-01, 1.0D+00, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335472 7 N s 414 -0.258728 19 O s
418 -0.198056 19 O s 151 0.168705 6 C s
278 0.166646 13 C s 184 0.156662 7 N s
Vector 22 Occ=2.000000D+00 E=-7.918973D-01
MO Center= 7.0D-01, -9.4D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.331953 5 C s 327 -0.187768 16 N s
Vector 23 Occ=2.000000D+00 E=-7.869361D-01
MO Center= -3.7D-01, 5.1D-01, 8.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.309419 13 C s 151 -0.280558 6 C s
Vector 24 Occ=2.000000D+00 E=-7.150423D-01
MO Center= -1.9D-01, 5.2D-01, -7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261354 7 N s 151 -0.182419 6 C s
278 -0.176287 13 C s
Vector 25 Occ=2.000000D+00 E=-6.610411D-01
MO Center= 2.3D-02, -6.4D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207342 2 N s 229 0.187529 10 N s
6 -0.181681 1 N s 327 -0.174914 16 N s
64 -0.155544 3 O s
Vector 26 Occ=2.000000D+00 E=-6.178754D-01
MO Center= -3.6D-01, 6.4D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.151466 5 C s
Vector 27 Occ=2.000000D+00 E=-6.031426D-01
MO Center= 6.8D-01, 8.2D-02, 8.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 -0.153809 16 N px
Vector 28 Occ=2.000000D+00 E=-6.005635D-01
MO Center= 1.1D+00, 3.0D-02, 3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.209135 17 O s 389 0.201858 18 O s
356 0.194937 17 O s 327 -0.184456 16 N s
385 0.180627 18 O s 330 -0.154293 16 N pz
Vector 29 Occ=2.000000D+00 E=-5.851653D-01
MO Center= -1.1D-01, -1.1D-01, 2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.140521 1 N pz 38 0.127327 2 N pz
Vector 30 Occ=2.000000D+00 E=-5.792526D-01
MO Center= -2.9D-01, -1.1D+00, 1.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.169852 3 O s 97 0.167621 4 O s
330 0.160098 16 N pz 93 0.158049 4 O s
36 0.155696 2 N px
Vector 31 Occ=2.000000D+00 E=-5.693699D-01
MO Center= 5.8D-01, -1.3D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.150766 16 N px
Vector 32 Occ=2.000000D+00 E=-5.575416D-01
MO Center= -1.9D-01, 1.7D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.140623 2 N py 237 0.127571 10 N s
Vector 33 Occ=2.000000D+00 E=-5.418307D-01
MO Center= 5.8D-01, -4.4D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.188243 17 O s 329 0.179412 16 N py
389 -0.172385 18 O s 97 0.163702 4 O s
Vector 34 Occ=2.000000D+00 E=-5.280669D-01
MO Center= -3.7D-01, -6.4D-01, 9.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.174718 3 O s 38 0.166020 2 N pz
97 0.163850 4 O s 65 0.155863 3 O px
Vector 35 Occ=2.000000D+00 E=-5.115114D-01
MO Center= -8.4D-01, 8.0D-01, -6.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181496 19 O s 414 0.157618 19 O s
181 0.153309 7 N px
Vector 36 Occ=2.000000D+00 E=-4.874196D-01
MO Center= -5.8D-01, -1.4D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177356 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.751297D-01
MO Center= 1.1D-02, 6.6D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164561 19 O py 123 0.151724 5 C px
Vector 38 Occ=2.000000D+00 E=-4.610755D-01
MO Center= -1.5D-01, 1.3D+00, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.198919 13 C pz 313 -0.172018 15 H s
285 0.152350 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.556440D-01
MO Center= 2.1D-01, 1.7D-03, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.166369 5 C py 254 0.166337 11 H s
123 0.154195 5 C px
Vector 40 Occ=2.000000D+00 E=-4.456205D-01
MO Center= -8.1D-01, 5.5D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.209180 6 C px 205 -0.183252 8 H s
156 0.163469 6 C px
Vector 41 Occ=2.000000D+00 E=-3.745092D-01
MO Center= 5.4D-01, 6.7D-02, 9.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.166821 17 O pz 229 0.165148 10 N s
Vector 42 Occ=2.000000D+00 E=-3.578046D-01
MO Center= 8.0D-01, -4.2D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.217130 10 N s 14 -0.173956 1 N s
386 0.167936 18 O px 357 0.163499 17 O px
390 0.152469 18 O px
Vector 43 Occ=2.000000D+00 E=-3.543798D-01
MO Center= -1.2D+00, 1.2D+00, -9.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.270999 19 O py 420 0.259911 19 O py
415 0.224947 19 O px 419 0.210914 19 O px
412 0.187922 19 O py 417 -0.179575 19 O pz
421 -0.172091 19 O pz 411 0.155970 19 O px
Vector 44 Occ=2.000000D+00 E=-3.462505D-01
MO Center= 2.4D+00, 6.3D-01, 8.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.254650 18 O pz 359 0.238757 17 O pz
392 -0.230521 18 O pz 363 0.214833 17 O pz
43 0.189986 2 N s 237 -0.187834 10 N s
357 -0.187312 17 O px 384 -0.175090 18 O pz
361 -0.170050 17 O px 355 0.163826 17 O pz
Vector 45 Occ=2.000000D+00 E=-3.343405D-01
MO Center= -1.2D+00, -2.0D+00, -2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208635 4 O pz 67 -0.197303 3 O pz
66 0.192132 3 O py 100 0.187190 4 O pz
94 0.178667 4 O px 71 -0.175750 3 O pz
70 0.174824 3 O py 335 0.163869 16 N s
98 0.161481 4 O px 159 0.152785 6 C s
Vector 46 Occ=2.000000D+00 E=-3.321682D-01
MO Center= -1.4D-01, -5.3D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.187226 18 O px 390 0.179600 18 O px
95 -0.168152 4 O py 126 -0.151107 5 C s
Vector 47 Occ=2.000000D+00 E=-3.219578D-01
MO Center= 1.5D+00, 2.6D-01, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.184664 17 O px 357 0.182250 17 O px
359 0.169205 17 O pz 387 0.169322 18 O py
363 0.162874 17 O pz 358 0.158918 17 O py
Vector 48 Occ=2.000000D+00 E=-3.179586D-01
MO Center= -6.3D-01, -1.4D+00, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237709 4 O px 98 0.213678 4 O px
66 -0.212443 3 O py 70 -0.204454 3 O py
237 -0.187077 10 N s 90 0.166001 4 O px
232 -0.150776 10 N pz
Vector 49 Occ=2.000000D+00 E=-3.077113D-01
MO Center= -4.2D-01, -7.5D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.214498 1 N pz 13 0.179487 1 N pz
67 -0.171625 3 O pz 335 0.163980 16 N s
236 0.159139 10 N pz 237 -0.155347 10 N s
71 -0.154183 3 O pz
Vector 50 Occ=2.000000D+00 E=-2.890568D-01
MO Center= -6.5D-01, 6.3D-01, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.242120 7 N py 182 0.232738 7 N py
185 -0.168423 7 N px 178 0.159153 7 N py
Vector 51 Occ=0.000000D+00 E=-8.573045D-02
MO Center= 2.2D+00, 6.5D-01, 6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.477516 6 C s 334 0.342746 16 N pz
330 0.291347 16 N pz 332 -0.280980 16 N px
328 -0.236423 16 N px 286 -0.211477 13 C s
363 -0.212022 17 O pz 130 -0.207264 5 C s
392 -0.203524 18 O pz 326 0.192898 16 N pz
Vector 52 Occ=0.000000D+00 E=-7.374566D-02
MO Center= -1.3D+00, -1.9D+00, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.605317 5 C s 159 -0.514030 6 C s
43 0.423191 2 N s 237 -0.319096 10 N s
42 -0.310086 2 N pz 38 -0.267695 2 N pz
16 0.265091 1 N py 41 0.228879 2 N py
40 -0.226093 2 N px 286 0.223836 13 C s
Vector 53 Occ=0.000000D+00 E=-3.199171D-02
MO Center= -2.0D+00, 1.9D+00, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.899662 13 C s 159 2.359002 6 C s
441 -0.881513 20 H s 43 -0.784985 2 N s
315 -0.728809 15 H s 335 -0.689060 16 N s
207 -0.676581 8 H s 217 -0.550072 9 H s
305 -0.535708 14 H s 282 0.519688 13 C s
Vector 54 Occ=0.000000D+00 E=-5.009315D-03
MO Center= -4.2D-01, 1.5D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.053056 13 C s 217 -2.175557 9 H s
159 1.971153 6 C s 305 -1.492586 14 H s
256 -1.048460 11 H s 441 0.954707 20 H s
14 -0.902276 1 N s 237 -0.847783 10 N s
160 0.732490 6 C px 132 -0.723489 5 C py
Vector 55 Occ=0.000000D+00 E=-1.074010D-03
MO Center= 1.9D-01, 1.6D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.231063 6 C s 130 -3.658072 5 C s
315 3.405171 15 H s 286 -3.378049 13 C s
266 1.752133 12 H s 289 1.715266 13 C pz
217 -1.417707 9 H s 207 -1.118566 8 H s
305 -0.906427 14 H s 131 0.868556 5 C px
Vector 56 Occ=0.000000D+00 E= 8.076357D-03
MO Center= 1.8D-01, 8.9D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.002159 5 C s 286 -5.966904 13 C s
266 -2.577468 12 H s 315 1.789962 15 H s
305 1.580295 14 H s 14 -1.560928 1 N s
126 1.433195 5 C s 256 -1.436545 11 H s
239 1.102171 10 N py 207 -1.016046 8 H s
Vector 57 Occ=0.000000D+00 E= 1.738713D-02
MO Center= -1.9D+00, 7.4D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.961750 8 H s 159 -2.062983 6 C s
160 1.731374 6 C px 188 -1.627036 7 N s
217 -1.621646 9 H s 161 1.500270 6 C py
130 1.242233 5 C s 335 -0.860838 16 N s
422 0.835340 19 O s 206 0.688585 8 H s
Vector 58 Occ=0.000000D+00 E= 2.737186D-02
MO Center= 4.4D-01, 7.1D-02, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.182345 6 C s 256 3.614393 11 H s
188 -3.134884 7 N s 217 -3.007610 9 H s
130 -2.886083 5 C s 315 -2.382230 15 H s
305 2.272963 14 H s 286 -2.212097 13 C s
266 -2.096655 12 H s 160 1.860589 6 C px
Vector 59 Occ=0.000000D+00 E= 3.196159D-02
MO Center= -3.7D-01, -1.0D-01, 1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.947805 13 C s 256 -3.682497 11 H s
207 -3.357695 8 H s 266 3.186369 12 H s
130 -2.945034 5 C s 131 2.665452 5 C px
160 -2.507974 6 C px 288 -2.314489 13 C py
132 -2.105186 5 C py 188 -2.036691 7 N s
Vector 60 Occ=0.000000D+00 E= 3.768393D-02
MO Center= 2.1D-01, 1.1D+00, -5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.603070 5 C s 305 -4.989237 14 H s
266 -4.784998 12 H s 159 -3.907975 6 C s
286 3.839120 13 C s 315 3.671656 15 H s
289 3.422139 13 C pz 256 3.028231 11 H s
132 2.669064 5 C py 237 -2.493925 10 N s
Vector 61 Occ=0.000000D+00 E= 4.100658D-02
MO Center= 8.3D-01, 1.2D+00, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.036034 6 C s 286 -4.404758 13 C s
305 2.641916 14 H s 160 2.233650 6 C px
217 -2.187009 9 H s 207 2.134447 8 H s
289 -2.020533 13 C pz 287 1.988703 13 C px
43 -1.789242 2 N s 256 -1.335684 11 H s
Vector 62 Occ=0.000000D+00 E= 5.299233D-02
MO Center= -5.3D-01, -9.4D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.874475 6 C s 188 -3.820569 7 N s
286 3.236926 13 C s 162 -2.357239 6 C pz
256 -2.188834 11 H s 43 -2.027902 2 N s
160 1.993400 6 C px 14 -1.908109 1 N s
315 -1.344008 15 H s 45 -1.248527 2 N py
Vector 63 Occ=0.000000D+00 E= 6.921506D-02
MO Center= -3.5D-01, 5.6D-01, -7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.424900 6 C s 130 4.572693 5 C s
266 -4.274818 12 H s 14 -3.052656 1 N s
188 -2.917097 7 N s 162 -2.540685 6 C pz
133 -2.393477 5 C pz 132 1.925690 5 C py
72 1.446240 3 O s 155 1.444761 6 C s
Vector 64 Occ=0.000000D+00 E= 7.242548D-02
MO Center= -5.9D-01, 1.5D+00, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -5.343890 13 C s 237 5.028599 10 N s
217 4.155865 9 H s 315 -3.655291 15 H s
130 -3.559112 5 C s 289 -3.404321 13 C pz
305 3.267252 14 H s 14 3.074676 1 N s
422 2.689991 19 O s 191 2.148412 7 N pz
Vector 65 Occ=0.000000D+00 E= 8.498987D-02
MO Center= -5.0D-01, 3.6D-01, 9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.319822 5 C s 207 -5.118987 8 H s
160 -4.205084 6 C px 237 -3.835258 10 N s
131 -3.798853 5 C px 159 2.925397 6 C s
188 -2.760281 7 N s 287 2.743901 13 C px
256 2.221898 11 H s 315 2.091507 15 H s
Vector 66 Occ=0.000000D+00 E= 8.880184D-02
MO Center= -4.5D-01, 2.9D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.075011 5 C s 159 -12.118157 6 C s
160 -5.649005 6 C px 43 4.649876 2 N s
207 -4.344048 8 H s 133 3.651291 5 C pz
217 3.420517 9 H s 256 -2.401864 11 H s
287 -2.260647 13 C px 132 2.205962 5 C py
Vector 67 Occ=0.000000D+00 E= 9.103781D-02
MO Center= 8.1D-02, 1.1D+00, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.779840 13 C s 159 8.431081 6 C s
237 -7.108097 10 N s 188 -6.483149 7 N s
315 -6.408167 15 H s 217 -4.778302 9 H s
14 -3.819772 1 N s 289 -3.724632 13 C pz
160 3.602441 6 C px 305 3.064209 14 H s
Vector 68 Occ=0.000000D+00 E= 9.640626D-02
MO Center= 2.4D-01, -6.2D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.417822 5 C s 159 -8.964379 6 C s
335 -7.135215 16 N s 43 -4.970007 2 N s
131 -4.808061 5 C px 256 4.230333 11 H s
207 4.153348 8 H s 132 3.975542 5 C py
237 3.928590 10 N s 240 3.195120 10 N pz
Vector 69 Occ=0.000000D+00 E= 9.783757D-02
MO Center= 3.3D-01, 8.4D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.912891 6 C s 266 6.096846 12 H s
286 -5.785022 13 C s 188 -5.625721 7 N s
305 -4.672853 14 H s 288 4.486928 13 C py
335 3.804958 16 N s 160 3.508130 6 C px
256 -3.308382 11 H s 237 2.968228 10 N s
Vector 70 Occ=0.000000D+00 E= 1.026614D-01
MO Center= -2.6D-01, -8.0D-01, -5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.167671 1 N s 188 -5.384311 7 N s
132 4.562659 5 C py 256 4.207073 11 H s
335 -3.974666 16 N s 45 -3.778586 2 N py
44 -3.292787 2 N px 159 -3.240765 6 C s
72 -2.928328 3 O s 43 -2.400748 2 N s
Vector 71 Occ=0.000000D+00 E= 1.046405D-01
MO Center= 4.4D-01, 1.2D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.498822 13 C s 130 -17.814167 5 C s
14 6.956452 1 N s 132 -5.278772 5 C py
237 4.775576 10 N s 315 -4.533129 15 H s
239 -4.199179 10 N py 288 -3.782561 13 C py
159 -3.761740 6 C s 393 -3.397320 18 O s
Vector 72 Occ=0.000000D+00 E= 1.116725D-01
MO Center= -7.8D-01, 1.2D+00, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.789584 6 C s 286 -13.052431 13 C s
237 11.853909 10 N s 130 -10.234613 5 C s
43 -7.988043 2 N s 162 -4.897133 6 C pz
335 -4.530315 16 N s 14 3.930993 1 N s
133 -3.850742 5 C pz 16 -3.778044 1 N py
Vector 73 Occ=0.000000D+00 E= 1.143353D-01
MO Center= -1.6D-01, 7.5D-01, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.758201 9 H s 159 -7.700240 6 C s
14 6.005893 1 N s 43 -5.783721 2 N s
162 -5.347062 6 C pz 237 -4.571831 10 N s
266 3.967370 12 H s 131 3.685654 5 C px
130 -3.082553 5 C s 238 -3.056130 10 N px
Vector 74 Occ=0.000000D+00 E= 1.186163D-01
MO Center= 5.7D-01, 1.9D-01, 4.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.767104 5 C s 286 -8.285778 13 C s
256 -5.787311 11 H s 159 -4.939854 6 C s
207 3.951214 8 H s 337 3.646044 16 N py
393 -3.487322 18 O s 305 3.134514 14 H s
133 3.112987 5 C pz 43 2.970976 2 N s
Vector 75 Occ=0.000000D+00 E= 1.209959D-01
MO Center= -6.0D-01, 9.1D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.775210 5 C s 207 -5.872000 8 H s
160 -5.344264 6 C px 188 5.076159 7 N s
217 4.250797 9 H s 256 -2.388304 11 H s
315 -2.320451 15 H s 72 -2.285443 3 O s
189 2.170837 7 N px 133 2.099912 5 C pz
Vector 76 Occ=0.000000D+00 E= 1.227604D-01
MO Center= -7.7D-02, 3.8D-01, -9.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.528877 5 C s 266 -6.199110 12 H s
43 -5.717607 2 N s 159 -4.929351 6 C s
207 4.480344 8 H s 288 4.494463 13 C py
335 4.029556 16 N s 286 -3.918240 13 C s
160 3.701981 6 C px 14 3.512747 1 N s
Vector 77 Occ=0.000000D+00 E= 1.288575D-01
MO Center= -5.9D-02, 6.8D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.549728 6 C s 130 -11.944014 5 C s
289 -8.680628 13 C pz 315 -8.117731 15 H s
266 8.047291 12 H s 160 7.201762 6 C px
237 6.829487 10 N s 305 6.369645 14 H s
43 -5.602647 2 N s 286 -5.409952 13 C s
Vector 78 Occ=0.000000D+00 E= 1.304758D-01
MO Center= -8.5D-01, -4.5D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.697701 7 N s 286 -4.307292 13 C s
207 4.284024 8 H s 160 3.956881 6 C px
237 3.880103 10 N s 422 -3.640160 19 O s
335 -3.240985 16 N s 101 3.081518 4 O s
72 -2.464719 3 O s 44 -2.431512 2 N px
Vector 79 Occ=0.000000D+00 E= 1.370979D-01
MO Center= 1.0D-01, -2.4D-02, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.842459 6 C s 256 -6.321000 11 H s
305 5.101252 14 H s 188 -4.849211 7 N s
131 4.480394 5 C px 132 -4.092958 5 C py
126 3.617067 5 C s 337 -3.515908 16 N py
239 3.157466 10 N py 364 -2.938150 17 O s
Vector 80 Occ=0.000000D+00 E= 1.418665D-01
MO Center= 5.3D-01, 1.7D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.328153 13 C s 159 -9.985978 6 C s
256 -6.411083 11 H s 132 -5.132880 5 C py
289 4.652512 13 C pz 305 -4.595999 14 H s
160 -4.164054 6 C px 14 4.112245 1 N s
72 -4.000485 3 O s 364 -3.848663 17 O s
Vector 81 Occ=0.000000D+00 E= 1.519923D-01
MO Center= -3.3D-01, 4.8D-01, -7.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.708693 7 N s 14 9.223837 1 N s
159 -8.878177 6 C s 422 -7.512423 19 O s
237 -6.356026 10 N s 335 5.994663 16 N s
337 -4.849719 16 N py 266 4.629524 12 H s
364 -4.448512 17 O s 162 4.275629 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.624790D-01
MO Center= -2.6D-02, -2.9D-02, 2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.636467 2 N s 14 -10.947663 1 N s
159 -9.520611 6 C s 286 8.383185 13 C s
16 6.186560 1 N py 44 6.066027 2 N px
130 -5.162902 5 C s 101 -3.614711 4 O s
45 3.196516 2 N py 72 3.199082 3 O s
Vector 83 Occ=0.000000D+00 E= 1.666240D-01
MO Center= -3.4D-01, -6.1D-01, -8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.017300 2 N s 14 -9.677566 1 N s
46 7.354451 2 N pz 72 -6.939892 3 O s
101 6.692727 4 O s 45 6.273024 2 N py
132 -5.872281 5 C py 130 -4.700310 5 C s
16 4.206982 1 N py 289 -3.721155 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.685895D-01
MO Center= 6.2D-01, 1.2D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.462008 5 C s 159 -15.962355 6 C s
237 -11.937178 10 N s 335 10.443548 16 N s
337 7.054100 16 N py 14 6.682147 1 N s
393 -6.453736 18 O s 364 5.423625 17 O s
160 -5.311776 6 C px 336 -5.016600 16 N px
Vector 85 Occ=0.000000D+00 E= 1.770724D-01
MO Center= -8.3D-01, -4.2D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.810012 13 C s 188 -11.164977 7 N s
130 -10.512154 5 C s 422 6.930906 19 O s
288 -6.262346 13 C py 155 5.869904 6 C s
190 4.753032 7 N py 159 -4.633596 6 C s
282 3.573444 13 C s 191 3.184898 7 N pz
Vector 86 Occ=0.000000D+00 E= 1.786230D-01
MO Center= -3.1D-01, 5.5D-01, 3.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.387035 5 C s 335 -6.495007 16 N s
43 5.887614 2 N s 159 -4.318941 6 C s
14 -3.629592 1 N s 238 2.294013 10 N px
286 2.142057 13 C s 162 2.032612 6 C pz
16 1.833837 1 N py 15 1.819253 1 N px
Vector 87 Occ=0.000000D+00 E= 1.865829D-01
MO Center= 2.9D-01, 4.2D-01, -3.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.998053 10 N s 335 -10.663638 16 N s
188 6.642784 7 N s 286 -5.067042 13 C s
282 -4.832110 13 C s 43 4.697477 2 N s
131 3.444479 5 C px 240 3.402886 10 N pz
266 3.163458 12 H s 161 3.036830 6 C py
Vector 88 Occ=0.000000D+00 E= 1.925079D-01
MO Center= 4.2D-01, 2.5D-02, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.699454 2 N s 14 -10.609398 1 N s
188 9.301235 7 N s 130 7.396729 5 C s
286 -6.007288 13 C s 238 5.883995 10 N px
237 -4.128764 10 N s 126 3.904001 5 C s
335 -3.869079 16 N s 217 -3.729297 9 H s
Vector 89 Occ=0.000000D+00 E= 2.048529D-01
MO Center= 1.1D+00, 4.2D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.911023 10 N s 159 -7.878591 6 C s
188 7.583347 7 N s 286 -6.340315 13 C s
335 -6.270022 16 N s 337 4.459664 16 N py
266 3.764058 12 H s 393 -3.542592 18 O s
288 3.437909 13 C py 338 3.316718 16 N pz
Vector 90 Occ=0.000000D+00 E= 2.067442D-01
MO Center= -3.1D-01, 5.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.613922 2 N s 286 14.982811 13 C s
130 -13.927716 5 C s 159 -10.236156 6 C s
16 5.724137 1 N py 15 5.232710 1 N px
160 -4.005659 6 C px 131 3.734789 5 C px
238 3.564025 10 N px 315 -3.330309 15 H s
Vector 91 Occ=0.000000D+00 E= 2.091583D-01
MO Center= 5.2D-02, -8.1D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.409362 5 C px 159 4.085724 6 C s
337 3.624698 16 N py 43 3.327288 2 N s
289 -3.293518 13 C pz 188 3.166859 7 N s
335 3.129282 16 N s 256 -3.029866 11 H s
393 -3.039003 18 O s 286 -2.852585 13 C s
Vector 92 Occ=0.000000D+00 E= 2.218934D-01
MO Center= -2.6D-01, 1.1D+00, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.112845 16 N s 286 -8.780065 13 C s
159 -8.287364 6 C s 160 -6.257966 6 C px
188 5.086089 7 N s 207 -4.754833 8 H s
282 -4.269589 13 C s 43 3.639634 2 N s
238 -3.636033 10 N px 130 3.494267 5 C s
Vector 93 Occ=0.000000D+00 E= 2.230744D-01
MO Center= -1.2D-01, -5.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.793773 5 C s 159 5.586283 6 C s
14 -5.268971 1 N s 133 4.860403 5 C pz
44 4.354336 2 N px 15 -4.150310 1 N px
337 3.998363 16 N py 286 -3.960389 13 C s
72 3.884288 3 O s 188 -3.642363 7 N s
Vector 94 Occ=0.000000D+00 E= 2.310615D-01
MO Center= -5.0D-01, 3.7D-01, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.943712 6 C py 237 -4.881546 10 N s
335 4.770910 16 N s 43 4.545080 2 N s
191 -4.325890 7 N pz 287 3.859709 13 C px
130 -3.405141 5 C s 17 3.272007 1 N pz
131 -3.125364 5 C px 207 -2.949584 8 H s
Vector 95 Occ=0.000000D+00 E= 2.377986D-01
MO Center= -3.5D-01, 4.3D-01, -1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.391441 6 C s 286 -16.532852 13 C s
160 9.778404 6 C px 43 -8.514838 2 N s
130 -6.475723 5 C s 335 -6.242981 16 N s
16 -4.959726 1 N py 237 4.921443 10 N s
305 4.772722 14 H s 289 -4.711423 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.397462D-01
MO Center= 1.3D-01, -2.1D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.337262 16 N s 132 5.886550 5 C py
286 -5.586672 13 C s 238 -4.399503 10 N px
239 4.200996 10 N py 288 3.753902 13 C py
14 3.477272 1 N s 191 3.426357 7 N pz
16 -2.875125 1 N py 188 -2.878826 7 N s
Vector 97 Occ=0.000000D+00 E= 2.432468D-01
MO Center= -2.6D-01, 6.4D-02, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.385592 5 C s 159 -16.615793 6 C s
335 -10.428057 16 N s 14 -8.224261 1 N s
132 7.091219 5 C py 131 -5.510559 5 C px
162 4.587139 6 C pz 207 4.222522 8 H s
133 3.965827 5 C pz 189 -3.958242 7 N px
Vector 98 Occ=0.000000D+00 E= 2.521968D-01
MO Center= -1.6D-01, 2.9D-01, 7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.586363 6 C s 130 -24.295939 5 C s
160 8.506671 6 C px 14 -7.374650 1 N s
217 -7.176991 9 H s 15 5.803838 1 N px
188 -5.558061 7 N s 155 5.183966 6 C s
132 -4.677104 5 C py 17 -4.243211 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.593776D-01
MO Center= -2.1D-01, -2.6D-01, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 11.520372 16 N s 188 -8.755062 7 N s
286 -8.390579 13 C s 190 6.737542 7 N py
238 -6.479643 10 N px 422 6.014009 19 O s
43 5.512955 2 N s 16 4.927363 1 N py
159 -3.393300 6 C s 160 -2.965916 6 C px
Vector 100 Occ=0.000000D+00 E= 2.616863D-01
MO Center= 1.4D-01, 5.1D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -24.547490 13 C s 130 24.309914 5 C s
14 -10.832253 1 N s 335 9.540003 16 N s
188 8.953675 7 N s 159 8.440375 6 C s
288 5.659291 13 C py 132 5.333124 5 C py
238 -5.352547 10 N px 16 -5.000423 1 N py
Vector 101 Occ=0.000000D+00 E= 2.642548D-01
MO Center= 2.3D-01, 4.5D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 30.536834 13 C s 159 -17.422066 6 C s
288 -8.315760 13 C py 160 -8.084502 6 C px
335 -5.983522 16 N s 289 5.465315 13 C pz
337 -5.442447 16 N py 161 -5.195773 6 C py
207 -4.653535 8 H s 132 -4.590391 5 C py
Vector 102 Occ=0.000000D+00 E= 2.677825D-01
MO Center= 6.7D-01, 6.3D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 25.715460 13 C s 237 -13.975278 10 N s
14 9.062789 1 N s 159 -9.103892 6 C s
43 -6.955030 2 N s 335 6.833112 16 N s
289 5.142394 13 C pz 160 -4.833648 6 C px
337 4.774343 16 N py 16 -4.249540 1 N py
Vector 103 Occ=0.000000D+00 E= 2.797786D-01
MO Center= -2.6D-01, -1.4D-01, 6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.046813 5 C s 43 -7.100137 2 N s
237 -6.873531 10 N s 286 -5.873354 13 C s
14 5.412999 1 N s 159 4.504380 6 C s
335 -4.421621 16 N s 133 3.233589 5 C pz
239 3.230993 10 N py 45 -2.807058 2 N py
Vector 104 Occ=0.000000D+00 E= 2.824034D-01
MO Center= 7.6D-01, 3.9D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.177631 5 C s 237 -11.231004 10 N s
335 8.589345 16 N s 286 -5.521413 13 C s
133 5.174834 5 C pz 337 4.525058 16 N py
289 -3.867420 13 C pz 393 -3.857876 18 O s
161 3.382793 6 C py 238 -3.217600 10 N px
Vector 105 Occ=0.000000D+00 E= 2.832744D-01
MO Center= 2.7D-01, 4.8D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 19.368180 16 N s 237 -17.113116 10 N s
289 -8.566731 13 C pz 191 7.747735 7 N pz
14 -7.104232 1 N s 315 -6.838956 15 H s
286 6.645647 13 C s 160 -6.509774 6 C px
159 -6.194644 6 C s 130 5.843199 5 C s
Vector 106 Occ=0.000000D+00 E= 2.947161D-01
MO Center= 4.3D-02, 1.4D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.118107 13 C s 335 -21.030461 16 N s
14 -15.081327 1 N s 237 12.459774 10 N s
239 -8.916041 10 N py 188 -7.432648 7 N s
43 6.737107 2 N s 240 5.065605 10 N pz
288 -4.752401 13 C py 238 3.780199 10 N px
Vector 107 Occ=0.000000D+00 E= 2.960926D-01
MO Center= -6.3D-01, -5.0D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.115990 2 N s 130 -22.410821 5 C s
14 -17.268416 1 N s 16 9.579041 1 N py
132 -8.798352 5 C py 131 8.564004 5 C px
15 7.732855 1 N px 237 7.414863 10 N s
101 -6.840685 4 O s 44 6.734375 2 N px
Vector 108 Occ=0.000000D+00 E= 3.013421D-01
MO Center= -2.1D-01, 1.1D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -30.340043 16 N s 237 28.359640 10 N s
43 -16.348273 2 N s 159 15.679327 6 C s
286 -11.862779 13 C s 188 -9.888206 7 N s
240 8.559751 10 N pz 162 -6.792496 6 C pz
14 6.711096 1 N s 207 -6.209841 8 H s
Vector 109 Occ=0.000000D+00 E= 3.083744D-01
MO Center= 4.0D-01, 7.5D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.520288 7 N s 159 -16.271636 6 C s
43 -12.218279 2 N s 14 11.227809 1 N s
237 10.782447 10 N s 239 -9.134882 10 N py
337 8.097190 16 N py 130 -6.958363 5 C s
16 -5.803758 1 N py 126 -5.037919 5 C s
Vector 110 Occ=0.000000D+00 E= 3.130665D-01
MO Center= -1.9D-02, -3.3D-01, -6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.069998 2 N s 335 -24.586022 16 N s
14 -21.509514 1 N s 130 19.371015 5 C s
16 9.761602 1 N py 286 -8.034268 13 C s
188 -7.653120 7 N s 237 7.569576 10 N s
45 7.151532 2 N py 46 6.452134 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.161230D-01
MO Center= -2.0D-01, -9.6D-01, -5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.922889 2 N s 14 -14.400339 1 N s
15 11.030284 1 N px 132 9.840638 5 C py
335 -9.708855 16 N s 256 8.913922 11 H s
130 8.336249 5 C s 160 -7.818958 6 C px
131 -7.743498 5 C px 266 -6.518021 12 H s
Vector 112 Occ=0.000000D+00 E= 3.188717D-01
MO Center= 7.7D-01, 4.4D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.532353 2 N s 266 7.853798 12 H s
133 6.626972 5 C pz 289 6.029639 13 C pz
130 -5.261579 5 C s 16 4.917924 1 N py
131 4.786551 5 C px 237 -4.626288 10 N s
14 -4.578923 1 N s 336 -4.422978 16 N px
Vector 113 Occ=0.000000D+00 E= 3.228274D-01
MO Center= 2.9D-01, -8.8D-01, 3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 24.070304 16 N s 237 -17.788430 10 N s
43 17.121679 2 N s 14 -10.339703 1 N s
286 -7.283606 13 C s 188 7.132298 7 N s
45 6.458841 2 N py 336 -6.480613 16 N px
44 6.083790 2 N px 133 -6.093141 5 C pz
Vector 114 Occ=0.000000D+00 E= 3.304914D-01
MO Center= 4.0D-01, 4.6D-02, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.417752 16 N s 289 9.130675 13 C pz
237 -9.057638 10 N s 43 -7.064615 2 N s
240 -7.099370 10 N pz 315 6.590488 15 H s
14 5.626411 1 N s 131 -5.487816 5 C px
130 5.273918 5 C s 265 -4.610467 12 H s
Vector 115 Occ=0.000000D+00 E= 3.329278D-01
MO Center= 4.3D-01, -2.5D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.042689 16 N s 159 -14.154354 6 C s
43 13.218494 2 N s 14 -8.638534 1 N s
160 -8.295735 6 C px 237 -7.977580 10 N s
238 -6.580819 10 N px 393 -5.874446 18 O s
17 5.790716 1 N pz 289 5.733195 13 C pz
Vector 116 Occ=0.000000D+00 E= 3.393386D-01
MO Center= -2.4D-02, -4.9D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.542590 2 N s 188 -16.544238 7 N s
14 16.351285 1 N s 335 11.336693 16 N s
422 8.237585 19 O s 17 -5.818909 1 N pz
238 -5.160493 10 N px 44 -4.925171 2 N px
45 -4.936335 2 N py 191 4.276441 7 N pz
Vector 117 Occ=0.000000D+00 E= 3.418626D-01
MO Center= -2.9D-01, 1.9D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 9.245824 19 O s 14 7.347406 1 N s
130 6.517123 5 C s 286 -6.466927 13 C s
16 5.810703 1 N py 440 -5.711819 20 H s
424 5.100760 19 O py 131 -4.980108 5 C px
132 4.597909 5 C py 191 4.532399 7 N pz
Vector 118 Occ=0.000000D+00 E= 3.469975D-01
MO Center= 1.4D-01, 5.3D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.329491 6 C s 188 -19.208157 7 N s
335 9.039624 16 N s 286 8.439250 13 C s
130 -7.615294 5 C s 162 -6.559116 6 C pz
14 -5.810477 1 N s 338 -5.716897 16 N pz
238 -5.058393 10 N px 239 -5.016456 10 N py
Vector 119 Occ=0.000000D+00 E= 3.507597D-01
MO Center= -4.2D-01, -1.1D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.691126 2 N s 16 9.682813 1 N py
101 -7.932502 4 O s 337 6.956625 16 N py
159 -6.446782 6 C s 130 -5.480234 5 C s
393 -5.178637 18 O s 237 -4.579563 10 N s
44 4.474005 2 N px 286 4.442216 13 C s
Vector 120 Occ=0.000000D+00 E= 3.569848D-01
MO Center= -6.7D-01, -5.8D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.976621 2 N s 130 19.655331 5 C s
188 19.179108 7 N s 159 -18.701568 6 C s
237 -11.001537 10 N s 14 -8.475197 1 N s
72 -8.192738 3 O s 286 -8.166227 13 C s
126 7.966625 5 C s 289 6.996233 13 C pz
Vector 121 Occ=0.000000D+00 E= 3.641461D-01
MO Center= 7.3D-01, 8.4D-02, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.841753 5 C s 237 -11.832334 10 N s
159 -8.592068 6 C s 43 -7.769122 2 N s
14 6.902347 1 N s 364 5.967193 17 O s
393 5.669406 18 O s 15 -5.434764 1 N px
238 -5.411068 10 N px 217 5.341442 9 H s
Vector 122 Occ=0.000000D+00 E= 3.717726D-01
MO Center= 4.7D-01, 3.4D-02, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 23.877149 10 N s 335 -19.874675 16 N s
43 -17.431874 2 N s 130 14.578599 5 C s
188 -13.569261 7 N s 338 9.064403 16 N pz
336 7.383132 16 N px 159 6.970185 6 C s
240 6.275882 10 N pz 393 -5.866231 18 O s
Vector 123 Occ=0.000000D+00 E= 3.801132D-01
MO Center= 1.3D-01, 6.1D-01, -4.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.859461 7 N s 237 15.570376 10 N s
335 -13.560461 16 N s 14 -12.770584 1 N s
422 -9.898930 19 O s 282 -9.329715 13 C s
286 7.759125 13 C s 336 7.101029 16 N px
191 -6.907044 7 N pz 190 -6.770819 7 N py
Vector 124 Occ=0.000000D+00 E= 3.907373D-01
MO Center= 6.5D-02, -1.1D+00, 7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.783387 1 N s 43 -27.275626 2 N s
130 -19.700762 5 C s 286 14.414037 13 C s
16 -14.280523 1 N py 335 12.655786 16 N s
45 -11.382278 2 N py 364 -11.076427 17 O s
188 -9.431017 7 N s 15 -8.733071 1 N px
Vector 125 Occ=0.000000D+00 E= 4.037881D-01
MO Center= -3.3D-01, -7.0D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.543087 6 C s 101 12.464523 4 O s
237 -12.362163 10 N s 14 11.231666 1 N s
43 -10.463712 2 N s 335 8.373409 16 N s
44 -7.601895 2 N px 188 7.013552 7 N s
46 6.711908 2 N pz 239 -5.650542 10 N py
Vector 126 Occ=0.000000D+00 E= 4.086271D-01
MO Center= 2.0D-01, -4.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.104590 2 N s 159 -18.159421 6 C s
286 15.830222 13 C s 237 10.925985 10 N s
130 -10.740455 5 C s 14 -9.924260 1 N s
17 8.011786 1 N pz 155 -7.272940 6 C s
393 6.243018 18 O s 44 6.147516 2 N px
Vector 127 Occ=0.000000D+00 E= 4.204762D-01
MO Center= 4.1D-01, -2.9D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.324545 2 N s 237 -26.737254 10 N s
335 22.684474 16 N s 14 -14.181001 1 N s
422 -10.237087 19 O s 15 8.848943 1 N px
188 8.529510 7 N s 45 8.332257 2 N py
16 7.796465 1 N py 336 -7.656963 16 N px
Vector 128 Occ=0.000000D+00 E= 4.244351D-01
MO Center= -7.2D-01, 2.3D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.145762 2 N s 14 27.997151 1 N s
335 19.150747 16 N s 422 -18.734917 19 O s
188 18.306381 7 N s 130 14.391304 5 C s
237 -13.126746 10 N s 15 -12.567892 1 N px
286 -12.595444 13 C s 16 -9.846807 1 N py
Vector 129 Occ=0.000000D+00 E= 4.373804D-01
MO Center= -1.4D-01, 2.2D-02, 6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 33.805201 16 N s 188 -29.479850 7 N s
422 21.569012 19 O s 364 -11.368133 17 O s
238 -10.861176 10 N px 72 -9.016906 3 O s
14 -8.468389 1 N s 190 8.110843 7 N py
155 7.744805 6 C s 338 -7.440119 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.546411D-01
MO Center= 4.2D-01, 9.3D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 11.365409 17 O s 393 -10.927992 18 O s
337 10.077763 16 N py 422 9.247254 19 O s
159 -8.628144 6 C s 282 7.718983 13 C s
286 7.234599 13 C s 188 -7.094897 7 N s
184 -5.254077 7 N s 43 4.923183 2 N s
Vector 131 Occ=0.000000D+00 E= 4.690804D-01
MO Center= -4.9D-01, -5.2D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.867029 3 O s 101 -15.133220 4 O s
188 -14.176248 7 N s 335 11.803098 16 N s
422 11.420338 19 O s 44 10.477165 2 N px
46 -10.054760 2 N pz 237 -9.935634 10 N s
130 9.595476 5 C s 393 -9.597353 18 O s
Vector 132 Occ=0.000000D+00 E= 4.747975D-01
MO Center= 5.8D-01, -4.9D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 16.196110 17 O s 393 -15.733214 18 O s
337 14.896772 16 N py 101 13.731691 4 O s
72 -12.316256 3 O s 286 -9.881264 13 C s
44 -7.807855 2 N px 130 7.724050 5 C s
46 7.467332 2 N pz 288 3.170150 13 C py
Vector 133 Occ=0.000000D+00 E= 4.971552D-01
MO Center= 2.3D-02, 6.2D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.835495 16 N s 286 -13.320414 13 C s
43 7.452692 2 N s 422 7.426942 19 O s
237 -7.001190 10 N s 282 -5.951675 13 C s
364 -5.447357 17 O s 240 -5.150852 10 N pz
16 4.956376 1 N py 238 -4.650832 10 N px
Vector 134 Occ=0.000000D+00 E= 5.039876D-01
MO Center= -4.4D-01, 4.4D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.421165 6 C s 155 14.821174 6 C s
188 -9.632062 7 N s 130 -8.732264 5 C s
10 -6.174563 1 N s 132 -5.933956 5 C py
126 5.150288 5 C s 393 5.162750 18 O s
184 -4.855695 7 N s 422 4.770016 19 O s
center of mass
--------------
x = 0.07004549 y = -0.07347907 z = 0.00761152
moments of inertia (a.u.)
------------------
1927.882098636278 -632.040454016922 -392.876284443698
-632.040454016922 2320.699426413108 -120.558402494659
-392.876284443698 -120.558402494659 3450.362473910908
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.730582 -2.343306 -2.343306 3.956029
1 0 1 0 1.739925 1.758765 1.758765 -1.777605
1 0 0 1 -0.435813 0.202465 0.202465 -0.840744
2 2 0 0 -62.552980 -524.337708 -524.337708 986.122436
2 1 1 0 -8.037805 -157.943982 -157.943982 307.850158
2 1 0 1 -3.550190 -98.749931 -98.749931 193.949673
2 0 2 0 -60.735415 -428.614492 -428.614492 796.493568
2 0 1 1 -3.257758 -30.725533 -30.725533 58.193307
2 0 0 2 -55.482860 -137.403217 -137.403217 219.323573
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.960674 -1.572312 0.385962 -0.000076 -0.000095 0.000115
2 N -2.424367 -3.630564 -0.299604 0.000033 0.000201 0.000049
3 O -4.413675 -3.956783 0.832575 0.000042 -0.000065 -0.000048
4 O -1.537079 -5.009647 -1.934650 -0.000035 -0.000077 -0.000029
5 C 1.109611 -0.973254 -1.394128 -0.000099 -0.000061 0.000181
6 C -2.269222 0.610733 1.521211 -0.000059 0.000123 -0.000177
7 N -2.094459 2.845059 -0.059659 0.000083 -0.000092 0.000056
8 H -4.223658 0.085980 1.826327 0.000015 -0.000054 0.000009
9 H -1.402513 1.070767 3.331938 0.000030 -0.000015 0.000006
10 N 2.240739 1.395047 -0.637555 -0.000004 0.000208 -0.000213
11 H 2.510580 -2.458457 -1.369470 -0.000010 0.000041 -0.000070
12 H 0.368163 -0.742565 -3.299590 0.000009 -0.000002 0.000007
13 C 0.524166 3.594581 -0.475244 0.000024 -0.000056 -0.000065
14 H 1.156564 4.754918 1.092031 -0.000086 -0.000018 0.000005
15 H 0.607725 4.683355 -2.212291 0.000049 -0.000006 0.000010
16 N 4.202319 1.266084 1.157538 0.000112 -0.000122 0.000113
17 O 5.166498 -0.792845 1.525459 0.000013 0.000013 -0.000016
18 O 4.845060 3.265756 2.118947 -0.000029 0.000056 0.000043
19 O -3.225904 2.239859 -2.467851 -0.000008 0.000080 -0.000020
20 H -4.672257 3.342128 -2.543337 -0.000005 -0.000057 0.000043
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.47 | 506.76 |
----------------------------------------
| WALL | 0.47 | 506.74 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -768.36782901 -3.4D-06 0.00017 0.00003 0.00174 0.00538 39416.4
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 1.38487 -0.00006
2 Stretch 1 5 1.47921 -0.00000
3 Stretch 1 6 1.47476 -0.00006
4 Stretch 2 3 1.22349 -0.00005
5 Stretch 2 4 1.22542 0.00005
6 Stretch 5 10 1.44541 0.00006
7 Stretch 5 11 1.08050 -0.00004
8 Stretch 5 12 1.08884 -0.00001
9 Stretch 6 7 1.45133 -0.00007
10 Stretch 6 8 1.08298 0.00000
11 Stretch 6 9 1.08984 0.00002
12 Stretch 7 13 1.45804 -0.00000
13 Stretch 7 19 1.44397 -0.00002
14 Stretch 10 13 1.47895 -0.00008
15 Stretch 10 16 1.40872 0.00017
16 Stretch 13 14 1.08483 -0.00003
17 Stretch 13 15 1.08575 -0.00001
18 Stretch 16 17 1.21874 -0.00001
19 Stretch 16 18 1.22240 0.00006
20 Stretch 19 20 0.96314 -0.00003
21 Bend 1 2 3 117.63987 0.00002
22 Bend 1 2 4 116.04278 0.00003
23 Bend 1 5 10 108.42937 0.00001
24 Bend 1 5 11 110.15694 0.00002
25 Bend 1 5 12 110.29619 -0.00001
26 Bend 1 6 7 111.92739 0.00003
27 Bend 1 6 8 107.95599 -0.00003
28 Bend 1 6 9 109.60431 -0.00001
29 Bend 2 1 5 114.57992 0.00001
30 Bend 2 1 6 117.39848 0.00001
31 Bend 3 2 4 126.25623 -0.00006
32 Bend 5 1 6 116.05851 -0.00003
33 Bend 5 10 13 116.36679 -0.00004
34 Bend 5 10 16 116.73830 -0.00002
35 Bend 6 7 13 111.66106 0.00003
36 Bend 6 7 19 107.55359 -0.00001
37 Bend 7 6 8 110.83523 0.00002
38 Bend 7 6 9 107.33713 -0.00000
39 Bend 7 13 10 112.23493 0.00001
40 Bend 7 13 14 109.38032 -0.00004
41 Bend 7 13 15 108.10462 0.00002
42 Bend 7 19 20 103.40243 -0.00002
43 Bend 8 6 9 109.15296 0.00001
44 Bend 10 5 11 110.07188 -0.00001
45 Bend 10 5 12 107.97012 -0.00000
46 Bend 10 13 14 107.48059 0.00001
47 Bend 10 13 15 110.08700 -0.00001
48 Bend 10 16 17 117.35568 0.00001
49 Bend 10 16 18 116.34235 -0.00002
50 Bend 11 5 12 109.87542 -0.00001
51 Bend 13 7 19 108.74132 0.00001
52 Bend 13 10 16 116.84264 0.00004
53 Bend 14 13 15 109.53157 0.00000
54 Bend 17 16 18 126.22192 0.00001
55 Torsion 1 5 10 13 -56.94650 0.00001
56 Torsion 1 5 10 16 87.54494 0.00000
57 Torsion 1 6 7 13 -59.89530 -0.00002
58 Torsion 1 6 7 19 59.32873 0.00000
59 Torsion 2 1 5 10 172.12260 -0.00000
60 Torsion 2 1 5 11 -67.36850 0.00000
61 Torsion 2 1 5 12 54.09056 -0.00000
62 Torsion 2 1 6 7 -115.41951 0.00000
63 Torsion 2 1 6 8 6.82313 0.00002
64 Torsion 2 1 6 9 125.60891 0.00000
65 Torsion 3 2 1 5 -167.44909 0.00000
66 Torsion 3 2 1 6 -26.08036 -0.00002
67 Torsion 4 2 1 5 15.21451 0.00001
68 Torsion 4 2 1 6 156.58324 -0.00001
69 Torsion 5 1 6 7 25.38447 -0.00001
70 Torsion 5 1 6 8 147.62711 0.00001
71 Torsion 5 1 6 9 -93.58711 -0.00001
72 Torsion 5 10 13 7 24.32562 -0.00001
73 Torsion 5 10 13 14 144.63010 -0.00004
74 Torsion 5 10 13 15 -96.13568 -0.00003
75 Torsion 5 10 16 17 15.52421 0.00003
76 Torsion 5 10 16 18 -167.52451 0.00004
77 Torsion 6 1 5 10 30.21972 0.00000
78 Torsion 6 1 5 11 150.72862 0.00001
79 Torsion 6 1 5 12 -87.81232 0.00001
80 Torsion 6 7 13 10 34.58919 -0.00001
81 Torsion 6 7 13 14 -84.60761 -0.00001
82 Torsion 6 7 13 15 156.19132 -0.00001
83 Torsion 6 7 19 20 115.32619 -0.00004
84 Torsion 7 13 10 16 -120.12821 0.00002
85 Torsion 8 6 7 13 179.52217 -0.00001
86 Torsion 8 6 7 19 -61.25380 0.00001
87 Torsion 9 6 7 13 60.40748 -0.00002
88 Torsion 9 6 7 19 179.63151 -0.00000
89 Torsion 10 13 7 19 -83.92877 -0.00002
90 Torsion 11 5 10 13 -177.50822 -0.00002
91 Torsion 11 5 10 16 -33.01678 -0.00002
92 Torsion 12 5 10 13 62.55556 0.00001
93 Torsion 12 5 10 16 -152.95300 -0.00000
94 Torsion 13 7 19 20 -123.59988 -0.00001
95 Torsion 13 10 16 17 159.84506 -0.00000
96 Torsion 13 10 16 18 -23.20367 0.00000
97 Torsion 14 13 7 19 156.87444 -0.00002
98 Torsion 14 13 10 16 0.17628 -0.00001
99 Torsion 15 13 7 19 37.67337 -0.00001
100 Torsion 15 13 10 16 119.41050 -0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 39415.7
Time prior to 1st pass: 39415.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3678146395 -1.69D+03 3.85D-05 8.85D-05 39606.6
d= 0,ls=0.0,diis 2 -768.3678295410 -1.49D-05 1.30D-05 2.03D-06 39797.5
d= 0,ls=0.0,diis 3 -768.3678291972 3.44D-07 5.41D-06 7.04D-06 39988.3
Total DFT energy = -768.367829197249
One electron energy = -2872.980879451806
Coulomb energy = 1282.484249279281
Exchange-Corr. energy = -96.327641013231
Nuclear repulsion energy = 918.456441988506
Numeric. integr. density = 100.000054658211
Total iterative time = 572.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028268D+01
MO Center= -1.2D+00, 3.2D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452775 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277563D+00
MO Center= 2.3D+00, 6.5D-01, 7.2D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404692 16 N s 356 0.253171 17 O s
385 0.250420 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265814D+00
MO Center= -1.4D+00, -2.0D+00, -1.9D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407438 2 N s 64 0.248400 3 O s
93 0.248554 4 O s
Vector 16 Occ=2.000000D+00 E=-1.122546D+00
MO Center= -1.4D+00, 1.2D+00, -7.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422515 19 O s 180 0.288367 7 N s
418 0.282750 19 O s
Vector 17 Occ=2.000000D+00 E=-1.096912D+00
MO Center= 2.5D+00, 6.7D-01, 8.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.352859 18 O s 356 0.349017 17 O s
389 -0.252196 18 O s 360 0.250362 17 O s
329 -0.214551 16 N py 325 -0.152056 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083726D+00
MO Center= -1.5D+00, -2.2D+00, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354864 3 O s 93 -0.346218 4 O s
68 0.255335 3 O s 97 -0.250396 4 O s
36 -0.153788 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035547D+00
MO Center= 2.1D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307528 10 N s 6 0.244010 1 N s
414 -0.188095 19 O s 122 0.163054 5 C s
233 0.152268 10 N s
Vector 20 Occ=2.000000D+00 E=-9.816971D-01
MO Center= 6.2D-02, -3.0D-01, 4.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.348596 1 N s 229 -0.293013 10 N s
Vector 21 Occ=2.000000D+00 E=-9.125226D-01
MO Center= -8.0D-01, 1.0D+00, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335447 7 N s 414 -0.258795 19 O s
418 -0.198108 19 O s 151 0.168567 6 C s
278 0.166734 13 C s 184 0.156700 7 N s
Vector 22 Occ=2.000000D+00 E=-7.919926D-01
MO Center= 7.0D-01, -9.3D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.331705 5 C s 327 -0.187915 16 N s
Vector 23 Occ=2.000000D+00 E=-7.869396D-01
MO Center= -3.7D-01, 5.1D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.309519 13 C s 151 -0.280325 6 C s
Vector 24 Occ=2.000000D+00 E=-7.150208D-01
MO Center= -1.9D-01, 5.2D-01, -7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261415 7 N s 151 -0.182576 6 C s
278 -0.176137 13 C s
Vector 25 Occ=2.000000D+00 E=-6.609991D-01
MO Center= 2.3D-02, -6.5D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207528 2 N s 229 0.187565 10 N s
6 -0.181718 1 N s 327 -0.174891 16 N s
64 -0.155677 3 O s
Vector 26 Occ=2.000000D+00 E=-6.179021D-01
MO Center= -3.6D-01, 6.4D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.150980 5 C s
Vector 27 Occ=2.000000D+00 E=-6.031365D-01
MO Center= 6.6D-01, 7.2D-02, 7.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 -0.152941 16 N px
Vector 28 Occ=2.000000D+00 E=-6.005355D-01
MO Center= 1.1D+00, 4.0D-02, 3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.210615 17 O s 389 0.203341 18 O s
356 0.196297 17 O s 327 -0.186042 16 N s
385 0.182153 18 O s 330 -0.153207 16 N pz
Vector 29 Occ=2.000000D+00 E=-5.851547D-01
MO Center= -1.1D-01, -1.1D-01, 2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.140500 1 N pz 38 0.127515 2 N pz
Vector 30 Occ=2.000000D+00 E=-5.792423D-01
MO Center= -2.9D-01, -1.1D+00, 2.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.169949 3 O s 97 0.167736 4 O s
330 0.160299 16 N pz 93 0.158121 4 O s
36 0.155622 2 N px
Vector 31 Occ=2.000000D+00 E=-5.693860D-01
MO Center= 5.8D-01, -1.3D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.150135 16 N px
Vector 32 Occ=2.000000D+00 E=-5.575483D-01
MO Center= -2.0D-01, 1.7D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.140795 2 N py 237 0.127363 10 N s
Vector 33 Occ=2.000000D+00 E=-5.418218D-01
MO Center= 5.8D-01, -4.4D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.188510 17 O s 329 0.179511 16 N py
389 -0.172358 18 O s 97 0.163514 4 O s
Vector 34 Occ=2.000000D+00 E=-5.280684D-01
MO Center= -3.6D-01, -6.4D-01, 9.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.174488 3 O s 38 0.165962 2 N pz
97 0.163779 4 O s 65 0.155612 3 O px
Vector 35 Occ=2.000000D+00 E=-5.115079D-01
MO Center= -8.4D-01, 8.0D-01, -6.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181149 19 O s 414 0.157331 19 O s
181 0.153528 7 N px
Vector 36 Occ=2.000000D+00 E=-4.874026D-01
MO Center= -5.8D-01, -1.4D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177440 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.752437D-01
MO Center= 1.1D-02, 6.7D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164815 19 O py 123 0.151595 5 C px
Vector 38 Occ=2.000000D+00 E=-4.610475D-01
MO Center= -1.6D-01, 1.3D+00, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.198673 13 C pz 313 -0.171815 15 H s
285 0.152172 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.556598D-01
MO Center= 2.1D-01, 4.4D-04, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.166369 5 C py 254 0.166492 11 H s
123 0.154397 5 C px
Vector 40 Occ=2.000000D+00 E=-4.456758D-01
MO Center= -8.1D-01, 5.5D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.209198 6 C px 205 -0.183299 8 H s
156 0.163417 6 C px
Vector 41 Occ=2.000000D+00 E=-3.744089D-01
MO Center= 5.4D-01, 6.3D-02, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.166430 17 O pz 229 0.164785 10 N s
Vector 42 Occ=2.000000D+00 E=-3.577800D-01
MO Center= 8.0D-01, -4.2D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.217359 10 N s 14 -0.173629 1 N s
386 0.168352 18 O px 357 0.163729 17 O px
390 0.152853 18 O px
Vector 43 Occ=2.000000D+00 E=-3.543911D-01
MO Center= -1.2D+00, 1.2D+00, -9.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.270354 19 O py 420 0.259295 19 O py
415 0.226484 19 O px 419 0.212347 19 O px
412 0.187474 19 O py 417 -0.179373 19 O pz
421 -0.171909 19 O pz 411 0.157030 19 O px
Vector 44 Occ=2.000000D+00 E=-3.461814D-01
MO Center= 2.4D+00, 6.3D-01, 8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.254848 18 O pz 359 0.239381 17 O pz
392 -0.230719 18 O pz 363 0.215408 17 O pz
43 0.189485 2 N s 237 -0.187992 10 N s
357 -0.186544 17 O px 384 -0.175223 18 O pz
361 -0.169324 17 O px 355 0.164262 17 O pz
Vector 45 Occ=2.000000D+00 E=-3.343446D-01
MO Center= -1.2D+00, -2.0D+00, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209028 4 O pz 67 -0.198205 3 O pz
66 0.191148 3 O py 100 0.187618 4 O pz
94 0.179150 4 O px 71 -0.176565 3 O pz
70 0.173890 3 O py 335 0.163514 16 N s
98 0.161881 4 O px 159 0.152153 6 C s
Vector 46 Occ=2.000000D+00 E=-3.321544D-01
MO Center= -1.3D-01, -5.2D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.187577 18 O px 390 0.179931 18 O px
95 -0.167436 4 O py 126 -0.150867 5 C s
Vector 47 Occ=2.000000D+00 E=-3.218724D-01
MO Center= 1.5D+00, 2.6D-01, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.184958 17 O px 357 0.182536 17 O px
359 0.168982 17 O pz 387 0.169245 18 O py
363 0.162628 17 O pz 358 0.159070 17 O py
Vector 48 Occ=2.000000D+00 E=-3.179878D-01
MO Center= -6.3D-01, -1.4D+00, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237505 4 O px 98 0.213491 4 O px
66 -0.212040 3 O py 70 -0.204071 3 O py
237 -0.187419 10 N s 90 0.165861 4 O px
232 -0.151152 10 N pz 99 0.150062 4 O py
Vector 49 Occ=2.000000D+00 E=-3.076984D-01
MO Center= -4.2D-01, -7.5D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.214454 1 N pz 13 0.179456 1 N pz
67 -0.171512 3 O pz 335 0.163975 16 N s
236 0.159307 10 N pz 237 -0.155676 10 N s
71 -0.154078 3 O pz
Vector 50 Occ=2.000000D+00 E=-2.891264D-01
MO Center= -6.5D-01, 6.3D-01, -4.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.241919 7 N py 182 0.232447 7 N py
185 -0.168342 7 N px 178 0.158952 7 N py
Vector 51 Occ=0.000000D+00 E=-8.564447D-02
MO Center= 2.2D+00, 6.5D-01, 6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.478721 6 C s 334 0.343224 16 N pz
330 0.291743 16 N pz 332 -0.280239 16 N px
328 -0.235782 16 N px 363 -0.212240 17 O pz
286 -0.210412 13 C s 130 -0.209197 5 C s
392 -0.203801 18 O pz 326 0.193165 16 N pz
Vector 52 Occ=0.000000D+00 E=-7.374561D-02
MO Center= -1.3D+00, -1.9D+00, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.604955 5 C s 159 -0.513236 6 C s
43 0.423847 2 N s 237 -0.319317 10 N s
42 -0.310099 2 N pz 38 -0.267712 2 N pz
16 0.265643 1 N py 41 0.228443 2 N py
40 -0.226450 2 N px 286 0.222253 13 C s
Vector 53 Occ=0.000000D+00 E=-3.203502D-02
MO Center= -2.0D+00, 1.9D+00, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.901620 13 C s 159 2.357085 6 C s
441 -0.881320 20 H s 43 -0.787498 2 N s
315 -0.732539 15 H s 335 -0.692566 16 N s
207 -0.672869 8 H s 217 -0.551185 9 H s
305 -0.533770 14 H s 282 0.521426 13 C s
Vector 54 Occ=0.000000D+00 E=-5.025007D-03
MO Center= -4.2D-01, 1.5D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.042901 13 C s 217 -2.177868 9 H s
159 1.990890 6 C s 305 -1.493901 14 H s
256 -1.043779 11 H s 441 0.954373 20 H s
14 -0.902339 1 N s 237 -0.841209 10 N s
160 0.732155 6 C px 132 -0.721100 5 C py
Vector 55 Occ=0.000000D+00 E=-1.076496D-03
MO Center= 1.9D-01, 1.6D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.235414 6 C s 130 -3.649713 5 C s
315 3.407831 15 H s 286 -3.379393 13 C s
266 1.747202 12 H s 289 1.713571 13 C pz
217 -1.415601 9 H s 207 -1.120026 8 H s
305 -0.903400 14 H s 131 0.868084 5 C px
Vector 56 Occ=0.000000D+00 E= 8.048130D-03
MO Center= 1.8D-01, 8.9D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.014581 5 C s 286 -5.967983 13 C s
266 -2.590257 12 H s 315 1.788409 15 H s
305 1.575302 14 H s 14 -1.558648 1 N s
126 1.434576 5 C s 256 -1.426804 11 H s
239 1.103755 10 N py 207 -1.011774 8 H s
Vector 57 Occ=0.000000D+00 E= 1.733396D-02
MO Center= -1.9D+00, 7.4D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.959766 8 H s 159 -2.066707 6 C s
160 1.730863 6 C px 188 -1.627383 7 N s
217 -1.624958 9 H s 161 1.499803 6 C py
130 1.242077 5 C s 335 -0.861202 16 N s
422 0.839238 19 O s 206 0.689752 8 H s
Vector 58 Occ=0.000000D+00 E= 2.740061D-02
MO Center= 4.5D-01, 7.0D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.200420 6 C s 256 3.625961 11 H s
188 -3.119118 7 N s 217 -3.012807 9 H s
130 -2.907393 5 C s 315 -2.392063 15 H s
305 2.282615 14 H s 286 -2.235439 13 C s
266 -2.094733 12 H s 160 1.872957 6 C px
Vector 59 Occ=0.000000D+00 E= 3.197240D-02
MO Center= -3.8D-01, -1.0D-01, 1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.928347 13 C s 256 -3.676598 11 H s
207 -3.348447 8 H s 266 3.190394 12 H s
130 -2.973123 5 C s 131 2.668920 5 C px
160 -2.491525 6 C px 288 -2.309418 13 C py
132 -2.105030 5 C py 188 -2.059077 7 N s
Vector 60 Occ=0.000000D+00 E= 3.766157D-02
MO Center= 2.1D-01, 1.1D+00, -5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.559844 5 C s 305 -4.990237 14 H s
266 -4.772300 12 H s 159 -3.920046 6 C s
286 3.889056 13 C s 315 3.658094 15 H s
289 3.420273 13 C pz 256 3.028100 11 H s
132 2.656079 5 C py 237 -2.496984 10 N s
Vector 61 Occ=0.000000D+00 E= 4.100471D-02
MO Center= 8.3D-01, 1.2D+00, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.000894 6 C s 286 -4.402446 13 C s
305 2.623844 14 H s 160 2.226026 6 C px
217 -2.187012 9 H s 207 2.131839 8 H s
289 -2.003561 13 C pz 287 1.989894 13 C px
43 -1.806140 2 N s 188 1.317230 7 N s
Vector 62 Occ=0.000000D+00 E= 5.292688D-02
MO Center= -5.3D-01, -9.1D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.898725 6 C s 188 -3.812491 7 N s
286 3.227831 13 C s 162 -2.357619 6 C pz
256 -2.193905 11 H s 43 -2.043593 2 N s
160 2.003968 6 C px 14 -1.907971 1 N s
315 -1.353926 15 H s 45 -1.248984 2 N py
Vector 63 Occ=0.000000D+00 E= 6.924060D-02
MO Center= -3.8D-01, 5.7D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.447770 6 C s 130 4.603872 5 C s
266 -4.266178 12 H s 14 -3.085451 1 N s
188 -2.878264 7 N s 162 -2.504138 6 C pz
133 -2.384172 5 C pz 132 1.915071 5 C py
155 1.445671 6 C s 72 1.434665 3 O s
Vector 64 Occ=0.000000D+00 E= 7.242912D-02
MO Center= -5.6D-01, 1.5D+00, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -5.392674 13 C s 237 5.012637 10 N s
217 4.183289 9 H s 315 -3.668120 15 H s
130 -3.465102 5 C s 289 -3.402286 13 C pz
305 3.247792 14 H s 14 3.005392 1 N s
422 2.655110 19 O s 191 2.127092 7 N pz
Vector 65 Occ=0.000000D+00 E= 8.503269D-02
MO Center= -5.0D-01, 3.6D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.240976 5 C s 207 -5.117725 8 H s
160 -4.194084 6 C px 131 -3.795225 5 C px
237 -3.801414 10 N s 159 2.970347 6 C s
287 2.762812 13 C px 188 -2.735153 7 N s
256 2.232527 11 H s 315 2.117837 15 H s
Vector 66 Occ=0.000000D+00 E= 8.878984D-02
MO Center= -4.6D-01, 2.8D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.057334 5 C s 159 -12.016513 6 C s
160 -5.641849 6 C px 43 4.663266 2 N s
207 -4.358525 8 H s 133 3.656558 5 C pz
217 3.407832 9 H s 256 -2.432811 11 H s
287 -2.246931 13 C px 132 2.184407 5 C py
Vector 67 Occ=0.000000D+00 E= 9.106071D-02
MO Center= 8.5D-02, 1.1D+00, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.833019 13 C s 159 8.524557 6 C s
237 -7.086022 10 N s 188 -6.494169 7 N s
315 -6.417937 15 H s 217 -4.787978 9 H s
14 -3.762496 1 N s 289 -3.734411 13 C pz
160 3.614858 6 C px 305 3.050070 14 H s
Vector 68 Occ=0.000000D+00 E= 9.640056D-02
MO Center= 2.4D-01, -6.3D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.511880 5 C s 159 -8.960339 6 C s
335 -7.131322 16 N s 43 -4.952329 2 N s
131 -4.800741 5 C px 256 4.208535 11 H s
207 4.133206 8 H s 132 3.989574 5 C py
237 3.939751 10 N s 240 3.195734 10 N pz
Vector 69 Occ=0.000000D+00 E= 9.777521D-02
MO Center= 3.3D-01, 8.4D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.979731 6 C s 266 6.106539 12 H s
286 -5.791269 13 C s 188 -5.637351 7 N s
305 -4.687873 14 H s 288 4.481316 13 C py
335 3.815154 16 N s 160 3.517642 6 C px
256 -3.329899 11 H s 237 2.993517 10 N s
Vector 70 Occ=0.000000D+00 E= 1.026839D-01
MO Center= -2.6D-01, -8.0D-01, -5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.259546 1 N s 188 -5.423742 7 N s
132 4.522630 5 C py 256 4.199570 11 H s
335 -3.962381 16 N s 45 -3.801160 2 N py
44 -3.281575 2 N px 159 -3.223465 6 C s
72 -2.903651 3 O s 43 -2.478830 2 N s
Vector 71 Occ=0.000000D+00 E= 1.045620D-01
MO Center= 4.4D-01, 1.2D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.439810 13 C s 130 -17.862628 5 C s
14 6.883175 1 N s 132 -5.316892 5 C py
237 4.800110 10 N s 315 -4.523684 15 H s
239 -4.213597 10 N py 288 -3.774281 13 C py
159 -3.754186 6 C s 393 -3.393881 18 O s
Vector 72 Occ=0.000000D+00 E= 1.116680D-01
MO Center= -7.7D-01, 1.2D+00, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.930877 6 C s 286 -13.060339 13 C s
237 11.909525 10 N s 130 -10.152386 5 C s
43 -7.945900 2 N s 162 -4.817940 6 C pz
335 -4.557829 16 N s 133 -3.882367 5 C pz
14 3.808783 1 N s 16 -3.780314 1 N py
Vector 73 Occ=0.000000D+00 E= 1.143288D-01
MO Center= -1.7D-01, 7.6D-01, 9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.768042 9 H s 159 -7.356313 6 C s
14 5.986885 1 N s 43 -5.863013 2 N s
162 -5.432582 6 C pz 237 -4.428355 10 N s
266 3.969505 12 H s 131 3.724551 5 C px
130 -3.309909 5 C s 238 -3.071418 10 N px
Vector 74 Occ=0.000000D+00 E= 1.186346D-01
MO Center= 5.3D-01, 1.9D-01, 4.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.676786 5 C s 286 -8.343757 13 C s
256 -5.749665 11 H s 159 -4.957491 6 C s
207 4.061732 8 H s 337 3.632098 16 N py
393 -3.471600 18 O s 305 3.134645 14 H s
133 3.070024 5 C pz 43 2.913943 2 N s
Vector 75 Occ=0.000000D+00 E= 1.209952D-01
MO Center= -5.6D-01, 8.2D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.103252 5 C s 207 -5.745724 8 H s
160 -5.256166 6 C px 188 5.129386 7 N s
217 4.223463 9 H s 256 -2.452006 11 H s
315 -2.315916 15 H s 72 -2.269169 3 O s
189 2.170472 7 N px 133 2.091480 5 C pz
Vector 76 Occ=0.000000D+00 E= 1.227900D-01
MO Center= -8.1D-02, 3.9D-01, -9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.376289 5 C s 266 -6.164023 12 H s
43 -5.732970 2 N s 159 -5.047034 6 C s
207 4.536963 8 H s 288 4.487365 13 C py
335 4.077103 16 N s 286 -3.838238 13 C s
160 3.730446 6 C px 14 3.548786 1 N s
Vector 77 Occ=0.000000D+00 E= 1.287543D-01
MO Center= -5.7D-02, 6.8D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.500401 6 C s 130 -11.881215 5 C s
289 -8.667977 13 C pz 315 -8.151604 15 H s
266 8.085442 12 H s 160 7.112378 6 C px
237 6.767814 10 N s 305 6.360262 14 H s
43 -5.627378 2 N s 286 -5.273157 13 C s
Vector 78 Occ=0.000000D+00 E= 1.304701D-01
MO Center= -8.6D-01, -4.5D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.608535 7 N s 286 -4.486055 13 C s
207 4.392754 8 H s 160 4.121540 6 C px
237 4.010722 10 N s 422 -3.621574 19 O s
335 -3.366805 16 N s 101 3.093335 4 O s
44 -2.457496 2 N px 72 -2.460029 3 O s
Vector 79 Occ=0.000000D+00 E= 1.370876D-01
MO Center= 9.5D-02, -1.8D-02, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.893024 6 C s 256 -6.289257 11 H s
305 5.129225 14 H s 188 -4.840600 7 N s
131 4.464116 5 C px 132 -4.052665 5 C py
126 3.609475 5 C s 337 -3.485673 16 N py
239 3.156566 10 N py 364 -2.909961 17 O s
Vector 80 Occ=0.000000D+00 E= 1.418827D-01
MO Center= 5.3D-01, 1.6D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.318250 13 C s 159 -9.984125 6 C s
256 -6.439538 11 H s 132 -5.152922 5 C py
289 4.648483 13 C pz 305 -4.584084 14 H s
160 -4.187947 6 C px 14 4.096988 1 N s
72 -4.004121 3 O s 364 -3.849838 17 O s
Vector 81 Occ=0.000000D+00 E= 1.519757D-01
MO Center= -3.2D-01, 4.9D-01, -4.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.669789 7 N s 14 9.172814 1 N s
159 -8.824673 6 C s 422 -7.483021 19 O s
237 -6.359973 10 N s 335 5.989777 16 N s
337 -4.872691 16 N py 266 4.621908 12 H s
364 -4.469472 17 O s 162 4.277845 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.624831D-01
MO Center= -3.0D-02, -3.2D-02, 2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.737384 2 N s 14 -10.976278 1 N s
159 -9.592706 6 C s 286 8.448689 13 C s
16 6.221200 1 N py 44 6.053067 2 N px
130 -5.195842 5 C s 101 -3.603046 4 O s
45 3.238061 2 N py 72 3.170027 3 O s
Vector 83 Occ=0.000000D+00 E= 1.665763D-01
MO Center= -3.5D-01, -6.2D-01, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.919678 2 N s 14 -9.610344 1 N s
46 7.346659 2 N pz 72 -6.950411 3 O s
101 6.710423 4 O s 45 6.253769 2 N py
132 -5.856199 5 C py 130 -4.655550 5 C s
16 4.169015 1 N py 289 -3.730859 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.686330D-01
MO Center= 6.3D-01, 1.2D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.413877 5 C s 159 -15.957247 6 C s
237 -11.964903 10 N s 335 10.463722 16 N s
337 7.067673 16 N py 14 6.647824 1 N s
393 -6.462869 18 O s 364 5.438408 17 O s
160 -5.320821 6 C px 336 -5.033154 16 N px
Vector 85 Occ=0.000000D+00 E= 1.770671D-01
MO Center= -8.3D-01, -4.0D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.846130 13 C s 188 -11.183806 7 N s
130 -10.422940 5 C s 422 6.948715 19 O s
288 -6.283770 13 C py 155 5.880037 6 C s
190 4.770759 7 N py 159 -4.701444 6 C s
282 3.571143 13 C s 191 3.188973 7 N pz
Vector 86 Occ=0.000000D+00 E= 1.786939D-01
MO Center= -3.1D-01, 5.4D-01, 4.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.513403 5 C s 335 -6.566725 16 N s
43 5.912936 2 N s 159 -4.240167 6 C s
14 -3.666563 1 N s 238 2.297314 10 N px
162 2.009975 6 C pz 286 1.940070 13 C s
16 1.853459 1 N py 15 1.819931 1 N px
Vector 87 Occ=0.000000D+00 E= 1.865475D-01
MO Center= 3.0D-01, 4.2D-01, -5.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.024188 10 N s 335 -10.675816 16 N s
188 6.616779 7 N s 286 -5.006871 13 C s
282 -4.834857 13 C s 43 4.577237 2 N s
131 3.477988 5 C px 240 3.411657 10 N pz
266 3.185367 12 H s 161 3.009871 6 C py
Vector 88 Occ=0.000000D+00 E= 1.924247D-01
MO Center= 4.2D-01, 1.9D-02, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.800773 2 N s 14 -10.655962 1 N s
188 9.333697 7 N s 130 7.351805 5 C s
286 -6.048463 13 C s 238 5.877437 10 N px
237 -4.088890 10 N s 126 3.893340 5 C s
335 -3.899903 16 N s 217 -3.723019 9 H s
Vector 89 Occ=0.000000D+00 E= 2.049026D-01
MO Center= 1.1D+00, 4.1D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.910913 10 N s 159 -7.728299 6 C s
188 7.598487 7 N s 286 -6.532118 13 C s
335 -6.205000 16 N s 337 4.537666 16 N py
266 3.760186 12 H s 393 -3.610817 18 O s
288 3.511588 13 C py 364 3.324128 17 O s
Vector 90 Occ=0.000000D+00 E= 2.067232D-01
MO Center= -3.2D-01, 5.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.688457 2 N s 286 14.852949 13 C s
130 -13.913788 5 C s 159 -10.259062 6 C s
16 5.747176 1 N py 15 5.259885 1 N px
160 -4.016788 6 C px 131 3.769951 5 C px
238 3.548572 10 N px 315 -3.378844 15 H s
Vector 91 Occ=0.000000D+00 E= 2.091384D-01
MO Center= 5.3D-02, -8.2D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.356853 5 C px 159 4.288004 6 C s
337 3.581504 16 N py 289 -3.291848 13 C pz
335 3.271519 16 N s 43 3.092695 2 N s
188 3.007743 7 N s 256 -3.022300 11 H s
393 -3.014335 18 O s 286 -2.895225 13 C s
Vector 92 Occ=0.000000D+00 E= 2.219392D-01
MO Center= -2.6D-01, 1.1D+00, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.157662 16 N s 286 -8.778279 13 C s
159 -8.246368 6 C s 160 -6.238879 6 C px
188 5.147381 7 N s 207 -4.744109 8 H s
282 -4.346318 13 C s 238 -3.679139 10 N px
43 3.608240 2 N s 289 3.483417 13 C pz
Vector 93 Occ=0.000000D+00 E= 2.230899D-01
MO Center= -1.1D-01, -5.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.895573 5 C s 159 5.393713 6 C s
14 -5.315450 1 N s 133 4.902850 5 C pz
44 4.337354 2 N px 15 -4.110607 1 N px
286 -4.115078 13 C s 337 4.073764 16 N py
72 3.889640 3 O s 188 -3.538096 7 N s
Vector 94 Occ=0.000000D+00 E= 2.310377D-01
MO Center= -4.9D-01, 3.8D-01, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.945111 6 C py 237 -4.872167 10 N s
335 4.661941 16 N s 43 4.406419 2 N s
191 -4.320886 7 N pz 287 3.897639 13 C px
130 -3.356336 5 C s 17 3.246750 1 N pz
131 -3.116371 5 C px 207 -2.915333 8 H s
Vector 95 Occ=0.000000D+00 E= 2.377231D-01
MO Center= -3.8D-01, 4.3D-01, -8.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.349571 6 C s 286 -16.348671 13 C s
160 9.785536 6 C px 43 -8.627737 2 N s
335 -6.683980 16 N s 130 -6.244417 5 C s
237 5.103267 10 N s 16 -4.910707 1 N py
305 4.825627 14 H s 289 -4.695574 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.397537D-01
MO Center= 1.5D-01, -2.3D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.312139 16 N s 286 -6.041565 13 C s
132 5.855428 5 C py 238 -4.484266 10 N px
239 4.200957 10 N py 288 3.775257 13 C py
14 3.651909 1 N s 191 3.446313 7 N pz
16 -3.011576 1 N py 188 -2.954436 7 N s
Vector 97 Occ=0.000000D+00 E= 2.431807D-01
MO Center= -2.6D-01, 8.0D-02, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.527419 5 C s 159 -17.042633 6 C s
335 -10.421783 16 N s 14 -8.160646 1 N s
132 7.176608 5 C py 131 -5.541134 5 C px
162 4.626813 6 C pz 207 4.192355 8 H s
189 -3.985885 7 N px 133 3.963857 5 C pz
Vector 98 Occ=0.000000D+00 E= 2.521452D-01
MO Center= -1.6D-01, 3.0D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.528098 6 C s 130 -23.929374 5 C s
160 8.521371 6 C px 14 -7.382047 1 N s
217 -7.195415 9 H s 15 5.770663 1 N px
188 -5.519309 7 N s 155 5.205010 6 C s
132 -4.543131 5 C py 17 -4.248272 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.593931D-01
MO Center= -2.1D-01, -2.6D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 11.630022 16 N s 188 -8.796197 7 N s
286 -8.565797 13 C s 190 6.748458 7 N py
238 -6.542250 10 N px 422 6.020716 19 O s
43 5.427206 2 N s 16 4.878550 1 N py
159 -3.233267 6 C s 160 -2.923424 6 C px
Vector 100 Occ=0.000000D+00 E= 2.616081D-01
MO Center= 1.4D-01, 5.0D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.678090 5 C s 286 -23.981101 13 C s
14 -10.685357 1 N s 335 9.233628 16 N s
188 9.046905 7 N s 159 7.879386 6 C s
288 5.480919 13 C py 132 5.310311 5 C py
238 -5.283121 10 N px 16 -4.995436 1 N py
Vector 101 Occ=0.000000D+00 E= 2.642348D-01
MO Center= 2.2D-01, 5.9D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 31.211167 13 C s 159 -17.720049 6 C s
288 -8.475572 13 C py 160 -8.164819 6 C px
335 -5.937549 16 N s 289 5.430531 13 C pz
337 -5.398924 16 N py 161 -5.253657 6 C py
132 -4.666206 5 C py 207 -4.647979 8 H s
Vector 102 Occ=0.000000D+00 E= 2.677027D-01
MO Center= 6.8D-01, 6.2D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 25.432584 13 C s 237 -13.928492 10 N s
14 9.015763 1 N s 159 -9.017042 6 C s
43 -6.917694 2 N s 335 6.795259 16 N s
289 5.097952 13 C pz 337 4.846720 16 N py
160 -4.756915 6 C px 16 -4.248982 1 N py
Vector 103 Occ=0.000000D+00 E= 2.797098D-01
MO Center= -3.1D-01, -1.5D-01, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.291068 5 C s 43 -7.331118 2 N s
237 -6.748173 10 N s 286 -6.071436 13 C s
14 5.732100 1 N s 335 -4.651811 16 N s
159 4.536808 6 C s 133 3.282115 5 C pz
239 3.279114 10 N py 45 -2.842500 2 N py
Vector 104 Occ=0.000000D+00 E= 2.824261D-01
MO Center= 7.6D-01, 4.1D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.529778 5 C s 237 -10.140546 10 N s
335 7.685891 16 N s 286 -5.495529 13 C s
133 4.853724 5 C pz 337 4.399392 16 N py
393 -3.693079 18 O s 161 3.546652 6 C py
289 -3.511463 13 C pz 238 -3.119068 10 N px
Vector 105 Occ=0.000000D+00 E= 2.832560D-01
MO Center= 3.2D-01, 4.6D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 20.019875 16 N s 237 -17.902114 10 N s
289 -8.673958 13 C pz 191 7.590306 7 N pz
14 -7.000928 1 N s 315 -6.876978 15 H s
130 6.727747 5 C s 160 -6.645885 6 C px
159 -6.122216 6 C s 286 5.949982 13 C s
Vector 106 Occ=0.000000D+00 E= 2.946951D-01
MO Center= 4.2D-02, 1.0D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.097250 13 C s 335 -21.007473 16 N s
14 -15.732306 1 N s 237 12.759855 10 N s
239 -8.992050 10 N py 43 7.875545 2 N s
188 -7.356819 7 N s 240 4.926660 10 N pz
288 -4.770549 13 C py 155 3.658414 6 C s
Vector 107 Occ=0.000000D+00 E= 2.961874D-01
MO Center= -6.2D-01, -4.7D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.859016 2 N s 130 -22.363606 5 C s
14 -16.682982 1 N s 16 9.675811 1 N py
132 -8.755912 5 C py 131 8.624656 5 C px
15 7.776035 1 N px 237 7.007384 10 N s
101 -6.737644 4 O s 44 6.644551 2 N px
Vector 108 Occ=0.000000D+00 E= 3.013840D-01
MO Center= -2.1D-01, 1.1D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -30.154023 16 N s 237 28.346838 10 N s
43 -16.567834 2 N s 159 15.621638 6 C s
286 -11.786960 13 C s 188 -9.818253 7 N s
240 8.494170 10 N pz 14 6.966500 1 N s
162 -6.822898 6 C pz 207 -6.189991 8 H s
Vector 109 Occ=0.000000D+00 E= 3.084130D-01
MO Center= 4.1D-01, 7.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.555285 7 N s 159 -16.327066 6 C s
43 -11.872227 2 N s 14 10.942126 1 N s
237 10.744527 10 N s 239 -9.138173 10 N py
337 8.124335 16 N py 130 -6.770323 5 C s
16 -5.733585 1 N py 126 -5.028254 5 C s
Vector 110 Occ=0.000000D+00 E= 3.130336D-01
MO Center= -1.4D-02, -3.3D-01, -6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.942111 2 N s 335 -24.505680 16 N s
14 -21.415414 1 N s 130 19.263917 5 C s
16 9.779908 1 N py 286 -8.081666 13 C s
188 -7.907960 7 N s 237 7.642937 10 N s
45 7.119351 2 N py 46 6.373360 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.161055D-01
MO Center= -2.2D-01, -9.7D-01, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.409632 2 N s 14 -14.788173 1 N s
15 11.103003 1 N px 335 -10.135399 16 N s
132 9.890024 5 C py 256 8.864601 11 H s
130 8.611782 5 C s 160 -7.758438 6 C px
131 -7.692821 5 C px 266 -6.522661 12 H s
Vector 112 Occ=0.000000D+00 E= 3.189675D-01
MO Center= 7.8D-01, 4.4D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.535825 2 N s 266 7.824917 12 H s
133 6.595113 5 C pz 289 6.025330 13 C pz
130 -5.320718 5 C s 16 4.924080 1 N py
131 4.779970 5 C px 237 -4.705327 10 N s
14 -4.584105 1 N s 336 -4.468593 16 N px
Vector 113 Occ=0.000000D+00 E= 3.227690D-01
MO Center= 2.7D-01, -8.9D-01, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 24.231588 16 N s 237 -17.898799 10 N s
43 17.096734 2 N s 14 -10.331615 1 N s
286 -7.331072 13 C s 188 7.157934 7 N s
45 6.468617 2 N py 336 -6.476054 16 N px
44 6.112181 2 N px 133 -6.093915 5 C pz
Vector 114 Occ=0.000000D+00 E= 3.305143D-01
MO Center= 4.0D-01, 5.1D-02, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.170274 16 N s 289 9.170253 13 C pz
237 -8.920097 10 N s 240 -7.043756 10 N pz
43 -6.753298 2 N s 315 6.623099 15 H s
14 5.418825 1 N s 131 -5.411002 5 C px
130 5.353262 5 C s 265 -4.585217 12 H s
Vector 115 Occ=0.000000D+00 E= 3.328086D-01
MO Center= 4.5D-01, -2.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.883443 16 N s 159 -14.242134 6 C s
43 13.040099 2 N s 14 -8.455464 1 N s
160 -8.298084 6 C px 237 -7.883741 10 N s
238 -6.558383 10 N px 17 5.841462 1 N pz
393 -5.866200 18 O s 289 5.749649 13 C pz
Vector 116 Occ=0.000000D+00 E= 3.393201D-01
MO Center= -2.7D-02, -4.8D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.484208 2 N s 188 -16.438434 7 N s
14 16.080593 1 N s 335 11.434659 16 N s
422 7.916881 19 O s 17 -5.822656 1 N pz
238 -5.249220 10 N px 44 -4.935633 2 N px
45 -4.869935 2 N py 338 -4.373500 16 N pz
Vector 117 Occ=0.000000D+00 E= 3.419382D-01
MO Center= -2.8D-01, 1.8D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 9.583352 19 O s 14 7.770472 1 N s
130 6.633690 5 C s 286 -6.499506 13 C s
16 5.917945 1 N py 440 -5.778955 20 H s
424 5.180758 19 O py 131 -5.137992 5 C px
191 4.701933 7 N pz 132 4.541960 5 C py
Vector 118 Occ=0.000000D+00 E= 3.469484D-01
MO Center= 1.4D-01, 5.4D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.424921 6 C s 188 -19.248751 7 N s
335 9.166222 16 N s 286 8.568387 13 C s
130 -7.763419 5 C s 162 -6.611776 6 C pz
338 -5.777477 16 N pz 14 -5.707708 1 N s
238 -5.136999 10 N px 239 -5.038282 10 N py
Vector 119 Occ=0.000000D+00 E= 3.507326D-01
MO Center= -4.1D-01, -1.1D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.611690 2 N s 16 9.661367 1 N py
101 -7.940482 4 O s 337 6.966647 16 N py
159 -6.020016 6 C s 130 -5.748384 5 C s
393 -5.161945 18 O s 237 -4.572199 10 N s
286 4.558502 13 C s 44 4.512333 2 N px
Vector 120 Occ=0.000000D+00 E= 3.568238D-01
MO Center= -6.7D-01, -6.0D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.020971 2 N s 130 19.523066 5 C s
188 19.001215 7 N s 159 -18.400440 6 C s
237 -10.960627 10 N s 14 -8.515830 1 N s
72 -8.181308 3 O s 286 -8.095678 13 C s
126 7.961035 5 C s 17 6.908732 1 N pz
Vector 121 Occ=0.000000D+00 E= 3.641095D-01
MO Center= 7.4D-01, 8.1D-02, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.642094 5 C s 237 -11.857416 10 N s
159 -8.500407 6 C s 43 -7.822532 2 N s
14 6.979189 1 N s 364 5.957385 17 O s
393 5.694955 18 O s 15 -5.487079 1 N px
238 -5.466582 10 N px 422 5.370774 19 O s
Vector 122 Occ=0.000000D+00 E= 3.716571D-01
MO Center= 4.7D-01, 3.3D-02, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 23.804994 10 N s 335 -19.833678 16 N s
43 -17.728814 2 N s 130 14.596168 5 C s
188 -13.441620 7 N s 338 9.027537 16 N pz
336 7.340406 16 N px 159 6.957623 6 C s
240 6.261502 10 N pz 393 -5.878619 18 O s
Vector 123 Occ=0.000000D+00 E= 3.801225D-01
MO Center= 1.3D-01, 6.1D-01, -4.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.770487 7 N s 237 15.573022 10 N s
335 -13.483105 16 N s 14 -12.537921 1 N s
422 -9.838156 19 O s 282 -9.308115 13 C s
286 7.858351 13 C s 336 7.096193 16 N px
191 -6.876416 7 N pz 190 -6.762003 7 N py
Vector 124 Occ=0.000000D+00 E= 3.906921D-01
MO Center= 6.7D-02, -1.1D+00, 7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.827310 1 N s 43 -27.284375 2 N s
130 -19.663806 5 C s 16 -14.328678 1 N py
286 14.352945 13 C s 335 12.667792 16 N s
45 -11.377639 2 N py 364 -11.053020 17 O s
188 -9.552048 7 N s 15 -8.727933 1 N px
Vector 125 Occ=0.000000D+00 E= 4.038234D-01
MO Center= -3.5D-01, -7.1D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.862872 6 C s 101 -12.375515 4 O s
237 12.145294 10 N s 14 -11.037223 1 N s
43 10.057996 2 N s 335 -8.273631 16 N s
44 7.503563 2 N px 188 -7.032672 7 N s
46 -6.673984 2 N pz 239 5.694773 10 N py
Vector 126 Occ=0.000000D+00 E= 4.086355D-01
MO Center= 2.1D-01, -4.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.307418 2 N s 159 -17.898881 6 C s
286 15.768941 13 C s 237 11.357184 10 N s
130 -10.772126 5 C s 14 -10.215851 1 N s
17 8.043445 1 N pz 155 -7.176832 6 C s
44 6.283516 2 N px 393 6.290351 18 O s
Vector 127 Occ=0.000000D+00 E= 4.203680D-01
MO Center= 4.2D-01, -2.9D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.250716 2 N s 237 -26.728775 10 N s
335 22.664605 16 N s 14 -14.073797 1 N s
422 -10.299360 19 O s 15 8.833062 1 N px
188 8.652300 7 N s 45 8.292923 2 N py
16 7.813318 1 N py 336 -7.651533 16 N px
Vector 128 Occ=0.000000D+00 E= 4.245496D-01
MO Center= -7.5D-01, 2.3D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.992955 2 N s 14 28.013176 1 N s
422 -18.967810 19 O s 335 18.859030 16 N s
188 18.658738 7 N s 130 14.279780 5 C s
237 -13.063911 10 N s 15 -12.517955 1 N px
286 -12.517161 13 C s 16 -9.733877 1 N py
Vector 129 Occ=0.000000D+00 E= 4.375052D-01
MO Center= -1.4D-01, 1.7D-02, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 33.975082 16 N s 188 -29.397774 7 N s
422 21.460492 19 O s 364 -11.227464 17 O s
238 -10.890110 10 N px 72 -9.083639 3 O s
14 -8.295819 1 N s 190 8.080719 7 N py
155 7.707071 6 C s 338 -7.433989 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.547244D-01
MO Center= 4.3D-01, 9.2D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 11.556264 17 O s 393 -10.919110 18 O s
337 10.207837 16 N py 422 9.098806 19 O s
159 -8.568026 6 C s 282 7.695819 13 C s
286 7.200384 13 C s 188 -6.862457 7 N s
184 -5.241470 7 N s 335 -5.140006 16 N s
Vector 131 Occ=0.000000D+00 E= 4.691221D-01
MO Center= -4.8D-01, -5.0D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.735900 3 O s 101 -15.098130 4 O s
188 -14.148155 7 N s 335 12.046661 16 N s
422 11.385268 19 O s 44 10.429996 2 N px
237 -10.108253 10 N s 46 -9.973312 2 N pz
130 9.697039 5 C s 393 -9.631282 18 O s
Vector 132 Occ=0.000000D+00 E= 4.747993D-01
MO Center= 5.7D-01, -5.0D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 16.179657 17 O s 393 -15.685016 18 O s
337 14.876861 16 N py 101 13.785560 4 O s
72 -12.345566 3 O s 286 -9.885870 13 C s
44 -7.851399 2 N px 130 7.643164 5 C s
46 7.496843 2 N pz 288 3.163336 13 C py
Vector 133 Occ=0.000000D+00 E= 4.971835D-01
MO Center= 3.1D-02, 6.2D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.794860 16 N s 286 -13.310517 13 C s
43 7.418109 2 N s 422 7.372264 19 O s
237 -7.002211 10 N s 282 -5.929331 13 C s
364 -5.486961 17 O s 240 -5.156592 10 N pz
16 4.978849 1 N py 238 -4.624379 10 N px
Vector 134 Occ=0.000000D+00 E= 5.038890D-01
MO Center= -4.4D-01, 4.3D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.533988 6 C s 155 14.825494 6 C s
188 -9.658221 7 N s 130 -8.894838 5 C s
10 -6.155901 1 N s 132 -5.972523 5 C py
393 5.220088 18 O s 126 5.077100 5 C s
184 -4.849559 7 N s 422 4.722743 19 O s
center of mass
--------------
x = 0.07053338 y = -0.07386592 z = 0.00741232
moments of inertia (a.u.)
------------------
1928.078017290446 -632.104873437658 -391.547570528351
-632.104873437658 2320.689029463931 -119.939598860930
-391.547570528351 -119.939598860930 3452.041783589076
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.732750 -2.366747 -2.366747 4.000743
1 0 1 0 1.741801 1.777037 1.777037 -1.812274
1 0 0 1 -0.436964 0.211056 0.211056 -0.859075
2 2 0 0 -62.583261 -524.536800 -524.536800 986.490339
2 1 1 0 -8.048141 -157.957615 -157.957615 307.867088
2 1 0 1 -3.536504 -98.414648 -98.414648 193.292792
2 0 2 0 -60.729945 -428.862066 -428.862066 796.994187
2 0 1 1 -3.264393 -30.573806 -30.573806 57.883220
2 0 0 2 -55.465840 -137.210984 -137.210984 218.956127
Line search:
step= 1.00 grad=-1.4D-06 hess= 1.2D-06 energy= -768.367829 mode=accept
new step= 1.00 predicted energy= -768.367829
--------
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 N 7.0000 -0.50876531 -0.83202115 0.20444261
2 N 7.0000 -1.28239911 -1.92224391 -0.15717077
3 O 8.0000 -2.33468661 -2.09524914 0.44274014
4 O 8.0000 -0.81257832 -2.65210456 -1.02211910
5 C 6.0000 0.58666808 -0.51519212 -0.73778008
6 C 6.0000 -1.20244201 0.32303563 0.80478303
7 N 7.0000 -1.10889692 1.50559123 -0.03142814
8 H 1.0000 -2.23701502 0.04563545 0.96455163
9 H 1.0000 -0.74512420 0.56621118 1.76365281
10 N 7.0000 1.18494603 0.73793389 -0.33691428
11 H 1.0000 1.32823619 -1.30100972 -0.72384451
12 H 1.0000 0.19446545 -0.39346112 -1.74617276
13 C 6.0000 0.27688871 1.90220789 -0.24986766
14 H 1.0000 0.61162333 2.51497867 0.58048832
15 H 1.0000 0.32180099 2.47972698 -1.16821666
16 N 7.0000 2.22456378 0.67017720 0.61053090
17 O 8.0000 2.73658652 -0.41891984 0.80323729
18 O 8.0000 2.56452001 1.72822820 1.11966928
19 O 8.0000 -1.70639806 1.18560152 -1.30662639
20 H 1.0000 -2.46926072 1.77208593 -1.34930587
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 918.4564419885
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
4.0007431386 -1.8122737916 -0.8590754815
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 40000.5
Time prior to 1st pass: 40000.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3678298395 -1.69D+03 7.05D-06 3.27D-07 40191.4
d= 0,ls=0.0,diis 2 -768.3678296420 1.98D-07 3.49D-06 2.38D-06 40382.2
Total DFT energy = -768.367829641970
One electron energy = -2872.975947808390
Coulomb energy = 1282.479200405104
Exchange-Corr. energy = -96.327524227190
Nuclear repulsion energy = 918.456441988506
Numeric. integr. density = 100.000054657401
Total iterative time = 381.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028266D+01
MO Center= -1.2D+00, 3.2D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452775 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277562D+00
MO Center= 2.3D+00, 6.5D-01, 7.2D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404695 16 N s 356 0.253209 17 O s
385 0.250374 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265809D+00
MO Center= -1.4D+00, -2.0D+00, -1.9D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407442 2 N s 64 0.248403 3 O s
93 0.248540 4 O s
Vector 16 Occ=2.000000D+00 E=-1.122547D+00
MO Center= -1.4D+00, 1.2D+00, -7.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422516 19 O s 180 0.288366 7 N s
418 0.282748 19 O s
Vector 17 Occ=2.000000D+00 E=-1.096907D+00
MO Center= 2.5D+00, 6.7D-01, 8.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.352860 18 O s 356 0.349012 17 O s
389 -0.252193 18 O s 360 0.250363 17 O s
329 -0.214552 16 N py 325 -0.152057 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083717D+00
MO Center= -1.5D+00, -2.2D+00, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354863 3 O s 93 -0.346211 4 O s
68 0.255335 3 O s 97 -0.250390 4 O s
36 -0.153792 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035551D+00
MO Center= 2.1D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307533 10 N s 6 0.244006 1 N s
414 -0.188091 19 O s 122 0.163057 5 C s
233 0.152275 10 N s
Vector 20 Occ=2.000000D+00 E=-9.816997D-01
MO Center= 6.2D-02, -3.0D-01, 4.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.348600 1 N s 229 -0.293009 10 N s
Vector 21 Occ=2.000000D+00 E=-9.125235D-01
MO Center= -8.0D-01, 1.0D+00, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335451 7 N s 414 -0.258794 19 O s
418 -0.198108 19 O s 151 0.168565 6 C s
278 0.166738 13 C s 184 0.156700 7 N s
Vector 22 Occ=2.000000D+00 E=-7.919932D-01
MO Center= 7.0D-01, -9.3D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.331716 5 C s 327 -0.187905 16 N s
Vector 23 Occ=2.000000D+00 E=-7.869374D-01
MO Center= -3.7D-01, 5.1D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.309518 13 C s 151 -0.280333 6 C s
Vector 24 Occ=2.000000D+00 E=-7.150201D-01
MO Center= -1.9D-01, 5.2D-01, -7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261415 7 N s 151 -0.182575 6 C s
278 -0.176137 13 C s
Vector 25 Occ=2.000000D+00 E=-6.609981D-01
MO Center= 2.3D-02, -6.5D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207519 2 N s 229 0.187572 10 N s
6 -0.181722 1 N s 327 -0.174885 16 N s
64 -0.155671 3 O s
Vector 26 Occ=2.000000D+00 E=-6.179013D-01
MO Center= -3.6D-01, 6.4D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.150862 5 C s
Vector 27 Occ=2.000000D+00 E=-6.031323D-01
MO Center= 6.6D-01, 7.2D-02, 7.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 -0.152949 16 N px
Vector 28 Occ=2.000000D+00 E=-6.005328D-01
MO Center= 1.1D+00, 4.0D-02, 3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.210732 17 O s 389 0.203262 18 O s
356 0.196393 17 O s 327 -0.186055 16 N s
385 0.182083 18 O s 330 -0.153204 16 N pz
Vector 29 Occ=2.000000D+00 E=-5.851534D-01
MO Center= -1.1D-01, -1.1D-01, 2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.140517 1 N pz 38 0.127549 2 N pz
Vector 30 Occ=2.000000D+00 E=-5.792391D-01
MO Center= -2.9D-01, -1.1D+00, 2.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.170012 3 O s 97 0.167744 4 O s
330 0.160305 16 N pz 93 0.158126 4 O s
36 0.155628 2 N px
Vector 31 Occ=2.000000D+00 E=-5.693850D-01
MO Center= 5.8D-01, -1.3D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.150156 16 N px
Vector 32 Occ=2.000000D+00 E=-5.575448D-01
MO Center= -2.0D-01, 1.7D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.140806 2 N py 237 0.127366 10 N s
Vector 33 Occ=2.000000D+00 E=-5.418172D-01
MO Center= 5.8D-01, -4.4D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.188469 17 O s 329 0.179538 16 N py
389 -0.172458 18 O s 97 0.163490 4 O s
Vector 34 Occ=2.000000D+00 E=-5.280644D-01
MO Center= -3.6D-01, -6.4D-01, 9.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.174511 3 O s 38 0.165989 2 N pz
97 0.163849 4 O s 65 0.155630 3 O px
Vector 35 Occ=2.000000D+00 E=-5.115060D-01
MO Center= -8.4D-01, 8.0D-01, -6.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181161 19 O s 414 0.157340 19 O s
181 0.153530 7 N px
Vector 36 Occ=2.000000D+00 E=-4.873997D-01
MO Center= -5.8D-01, -1.4D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177439 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.752420D-01
MO Center= 1.1D-02, 6.6D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164810 19 O py 123 0.151593 5 C px
Vector 38 Occ=2.000000D+00 E=-4.610435D-01
MO Center= -1.6D-01, 1.3D+00, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.198659 13 C pz 313 -0.171809 15 H s
285 0.152163 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.556590D-01
MO Center= 2.1D-01, 6.3D-04, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.166359 5 C py 254 0.166484 11 H s
123 0.154396 5 C px
Vector 40 Occ=2.000000D+00 E=-4.456745D-01
MO Center= -8.1D-01, 5.5D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.209192 6 C px 205 -0.183301 8 H s
156 0.163417 6 C px
Vector 41 Occ=2.000000D+00 E=-3.744053D-01
MO Center= 5.4D-01, 6.3D-02, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.166537 17 O pz 229 0.164794 10 N s
Vector 42 Occ=2.000000D+00 E=-3.577745D-01
MO Center= 8.0D-01, -4.2D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.217389 10 N s 14 -0.173615 1 N s
386 0.168179 18 O px 357 0.163824 17 O px
390 0.152690 18 O px
Vector 43 Occ=2.000000D+00 E=-3.543890D-01
MO Center= -1.2D+00, 1.2D+00, -9.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.270327 19 O py 420 0.259266 19 O py
415 0.226482 19 O px 419 0.212347 19 O px
412 0.187455 19 O py 417 -0.179378 19 O pz
421 -0.171917 19 O pz 411 0.157029 19 O px
Vector 44 Occ=2.000000D+00 E=-3.461757D-01
MO Center= 2.4D+00, 6.3D-01, 8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.254854 18 O pz 359 0.239334 17 O pz
392 -0.230724 18 O pz 363 0.215368 17 O pz
43 0.189491 2 N s 237 -0.188038 10 N s
357 -0.186622 17 O px 384 -0.175227 18 O pz
361 -0.169398 17 O px 355 0.164229 17 O pz
Vector 45 Occ=2.000000D+00 E=-3.343345D-01
MO Center= -1.2D+00, -2.0D+00, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208997 4 O pz 67 -0.198121 3 O pz
66 0.191266 3 O py 100 0.187583 4 O pz
94 0.179096 4 O px 71 -0.176493 3 O pz
70 0.174004 3 O py 335 0.163567 16 N s
98 0.161838 4 O px 159 0.152172 6 C s
Vector 46 Occ=2.000000D+00 E=-3.321468D-01
MO Center= -1.3D-01, -5.2D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.187560 18 O px 390 0.179913 18 O px
95 -0.167461 4 O py 126 -0.150871 5 C s
Vector 47 Occ=2.000000D+00 E=-3.218719D-01
MO Center= 1.5D+00, 2.6D-01, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.184912 17 O px 357 0.182486 17 O px
359 0.168945 17 O pz 387 0.169320 18 O py
363 0.162596 17 O pz 358 0.159083 17 O py
Vector 48 Occ=2.000000D+00 E=-3.179798D-01
MO Center= -6.3D-01, -1.4D+00, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237460 4 O px 98 0.213453 4 O px
66 -0.211994 3 O py 70 -0.204029 3 O py
237 -0.187221 10 N s 90 0.165830 4 O px
232 -0.151220 10 N pz 99 0.150014 4 O py
Vector 49 Occ=2.000000D+00 E=-3.076959D-01
MO Center= -4.2D-01, -7.5D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.214401 1 N pz 13 0.179408 1 N pz
67 -0.171555 3 O pz 335 0.164107 16 N s
236 0.159244 10 N pz 237 -0.155867 10 N s
71 -0.154112 3 O pz
Vector 50 Occ=2.000000D+00 E=-2.891284D-01
MO Center= -6.5D-01, 6.3D-01, -4.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.241910 7 N py 182 0.232441 7 N py
185 -0.168330 7 N px 178 0.158948 7 N py
Vector 51 Occ=0.000000D+00 E=-8.564329D-02
MO Center= 2.2D+00, 6.5D-01, 6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.478812 6 C s 334 0.343223 16 N pz
330 0.291741 16 N pz 332 -0.280241 16 N px
328 -0.235781 16 N px 363 -0.212228 17 O pz
286 -0.210501 13 C s 130 -0.209125 5 C s
392 -0.203820 18 O pz 326 0.193164 16 N pz
Vector 52 Occ=0.000000D+00 E=-7.374157D-02
MO Center= -1.3D+00, -1.9D+00, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.604957 5 C s 159 -0.513237 6 C s
43 0.423911 2 N s 237 -0.319451 10 N s
42 -0.310097 2 N pz 38 -0.267710 2 N pz
16 0.265682 1 N py 41 0.228441 2 N py
40 -0.226452 2 N px 286 0.222389 13 C s
Vector 53 Occ=0.000000D+00 E=-3.203580D-02
MO Center= -2.0D+00, 1.9D+00, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.901678 13 C s 159 2.356491 6 C s
441 -0.881341 20 H s 43 -0.787321 2 N s
315 -0.732142 15 H s 335 -0.692635 16 N s
207 -0.673118 8 H s 217 -0.551108 9 H s
305 -0.533857 14 H s 282 0.521264 13 C s
Vector 54 Occ=0.000000D+00 E=-5.025421D-03
MO Center= -4.2D-01, 1.5D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.042455 13 C s 217 -2.178123 9 H s
159 1.991018 6 C s 305 -1.494167 14 H s
256 -1.043889 11 H s 441 0.954281 20 H s
14 -0.902620 1 N s 237 -0.840905 10 N s
160 0.731620 6 C px 132 -0.721115 5 C py
Vector 55 Occ=0.000000D+00 E=-1.073062D-03
MO Center= 1.9D-01, 1.6D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.236896 6 C s 130 -3.650351 5 C s
315 3.407924 15 H s 286 -3.383329 13 C s
266 1.747033 12 H s 289 1.712928 13 C pz
217 -1.415255 9 H s 207 -1.119771 8 H s
305 -0.902106 14 H s 131 0.868129 5 C px
Vector 56 Occ=0.000000D+00 E= 8.049657D-03
MO Center= 1.8D-01, 8.9D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.014371 5 C s 286 -5.968247 13 C s
266 -2.589888 12 H s 315 1.787796 15 H s
305 1.575667 14 H s 14 -1.558638 1 N s
126 1.435261 5 C s 256 -1.427401 11 H s
239 1.103930 10 N py 207 -1.011468 8 H s
Vector 57 Occ=0.000000D+00 E= 1.733229D-02
MO Center= -1.9D+00, 7.4D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.959660 8 H s 159 -2.067841 6 C s
160 1.730436 6 C px 188 -1.627172 7 N s
217 -1.624976 9 H s 161 1.499685 6 C py
130 1.242379 5 C s 335 -0.861541 16 N s
422 0.839243 19 O s 206 0.689736 8 H s
Vector 58 Occ=0.000000D+00 E= 2.739891D-02
MO Center= 4.5D-01, 7.0D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.203821 6 C s 256 3.626995 11 H s
188 -3.120385 7 N s 217 -3.013314 9 H s
130 -2.906456 5 C s 315 -2.392601 15 H s
305 2.283112 14 H s 286 -2.238720 13 C s
266 -2.095751 12 H s 160 1.874188 6 C px
Vector 59 Occ=0.000000D+00 E= 3.197344D-02
MO Center= -3.8D-01, -1.0D-01, 2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.929316 13 C s 256 -3.675620 11 H s
207 -3.348898 8 H s 266 3.189622 12 H s
130 -2.972399 5 C s 131 2.668317 5 C px
160 -2.492324 6 C px 288 -2.309520 13 C py
132 -2.104455 5 C py 188 -2.057155 7 N s
Vector 60 Occ=0.000000D+00 E= 3.766188D-02
MO Center= 2.1D-01, 1.1D+00, -5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.561329 5 C s 305 -4.991409 14 H s
266 -4.772653 12 H s 159 -3.923158 6 C s
286 3.892408 13 C s 315 3.658927 15 H s
289 3.421325 13 C pz 256 3.028079 11 H s
132 2.655731 5 C py 237 -2.497704 10 N s
Vector 61 Occ=0.000000D+00 E= 4.100698D-02
MO Center= 8.3D-01, 1.2D+00, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.003082 6 C s 286 -4.404989 13 C s
305 2.622723 14 H s 160 2.226242 6 C px
217 -2.186479 9 H s 207 2.131469 8 H s
289 -2.003122 13 C pz 287 1.989860 13 C px
43 -1.809232 2 N s 188 1.316936 7 N s
Vector 62 Occ=0.000000D+00 E= 5.292609D-02
MO Center= -5.3D-01, -9.1D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.900378 6 C s 188 -3.812276 7 N s
286 3.224602 13 C s 162 -2.358103 6 C pz
256 -2.193230 11 H s 43 -2.044998 2 N s
160 2.004231 6 C px 14 -1.907178 1 N s
315 -1.353651 15 H s 45 -1.249300 2 N py
Vector 63 Occ=0.000000D+00 E= 6.924013D-02
MO Center= -3.8D-01, 5.7D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.447292 6 C s 130 4.604555 5 C s
266 -4.266743 12 H s 14 -3.084168 1 N s
188 -2.880183 7 N s 162 -2.504309 6 C pz
133 -2.384356 5 C pz 132 1.915674 5 C py
155 1.446149 6 C s 72 1.434945 3 O s
Vector 64 Occ=0.000000D+00 E= 7.242871D-02
MO Center= -5.6D-01, 1.5D+00, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -5.394652 13 C s 237 5.014395 10 N s
217 4.181978 9 H s 315 -3.669049 15 H s
130 -3.470139 5 C s 289 -3.403674 13 C pz
305 3.248638 14 H s 14 3.006957 1 N s
422 2.655366 19 O s 191 2.127183 7 N pz
Vector 65 Occ=0.000000D+00 E= 8.503305D-02
MO Center= -5.0D-01, 3.6D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.243985 5 C s 207 -5.118834 8 H s
160 -4.195676 6 C px 131 -3.795153 5 C px
237 -3.801394 10 N s 159 2.966998 6 C s
287 2.763039 13 C px 188 -2.735219 7 N s
256 2.231585 11 H s 315 2.118290 15 H s
Vector 66 Occ=0.000000D+00 E= 8.878907D-02
MO Center= -4.6D-01, 2.8D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.053477 5 C s 159 -12.015616 6 C s
160 -5.640786 6 C px 43 4.666375 2 N s
207 -4.358056 8 H s 133 3.656023 5 C pz
217 3.407612 9 H s 256 -2.435734 11 H s
287 -2.246178 13 C px 132 2.182078 5 C py
Vector 67 Occ=0.000000D+00 E= 9.106214D-02
MO Center= 8.5D-02, 1.1D+00, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.831237 13 C s 159 8.524292 6 C s
237 -7.088504 10 N s 188 -6.493395 7 N s
315 -6.416124 15 H s 217 -4.788293 9 H s
14 -3.762886 1 N s 289 -3.732871 13 C pz
160 3.613840 6 C px 305 3.049147 14 H s
Vector 68 Occ=0.000000D+00 E= 9.640222D-02
MO Center= 2.4D-01, -6.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.507233 5 C s 159 -8.933598 6 C s
335 -7.119594 16 N s 43 -4.955261 2 N s
131 -4.793179 5 C px 256 4.199159 11 H s
207 4.136171 8 H s 132 3.987770 5 C py
237 3.943444 10 N s 240 3.193097 10 N pz
Vector 69 Occ=0.000000D+00 E= 9.777994D-02
MO Center= 3.3D-01, 8.5D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.007400 6 C s 266 6.109587 12 H s
286 -5.806565 13 C s 188 -5.629225 7 N s
305 -4.693561 14 H s 288 4.484141 13 C py
335 3.829109 16 N s 160 3.517152 6 C px
256 -3.339119 11 H s 237 2.985456 10 N s
Vector 70 Occ=0.000000D+00 E= 1.026830D-01
MO Center= -2.6D-01, -8.0D-01, -5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.262477 1 N s 188 -5.428430 7 N s
132 4.518951 5 C py 256 4.199612 11 H s
335 -3.963861 16 N s 45 -3.801071 2 N py
44 -3.280978 2 N px 159 -3.221278 6 C s
72 -2.902752 3 O s 43 -2.479047 2 N s
Vector 71 Occ=0.000000D+00 E= 1.045642D-01
MO Center= 4.4D-01, 1.2D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.430508 13 C s 130 -17.873573 5 C s
14 6.879053 1 N s 132 -5.319697 5 C py
237 4.811029 10 N s 315 -4.523004 15 H s
239 -4.214341 10 N py 288 -3.771502 13 C py
159 -3.731742 6 C s 393 -3.393074 18 O s
Vector 72 Occ=0.000000D+00 E= 1.116642D-01
MO Center= -7.7D-01, 1.2D+00, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.941743 6 C s 286 -13.081743 13 C s
237 11.912092 10 N s 130 -10.143416 5 C s
43 -7.949457 2 N s 162 -4.817480 6 C pz
335 -4.560007 16 N s 133 -3.880568 5 C pz
14 3.805446 1 N s 16 -3.781578 1 N py
Vector 73 Occ=0.000000D+00 E= 1.143306D-01
MO Center= -1.7D-01, 7.6D-01, 9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.769641 9 H s 159 -7.362514 6 C s
14 5.986291 1 N s 43 -5.860028 2 N s
162 -5.431975 6 C pz 237 -4.430418 10 N s
266 3.967235 12 H s 131 3.723587 5 C px
130 -3.303578 5 C s 238 -3.070725 10 N px
Vector 74 Occ=0.000000D+00 E= 1.186332D-01
MO Center= 5.3D-01, 1.9D-01, 5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.669443 5 C s 286 -8.351568 13 C s
256 -5.748482 11 H s 159 -4.950832 6 C s
207 4.070799 8 H s 337 3.633405 16 N py
393 -3.472525 18 O s 305 3.138184 14 H s
133 3.068685 5 C pz 43 2.909249 2 N s
Vector 75 Occ=0.000000D+00 E= 1.209933D-01
MO Center= -5.6D-01, 8.1D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.112706 5 C s 207 -5.745328 8 H s
160 -5.257781 6 C px 188 5.131120 7 N s
217 4.221589 9 H s 256 -2.456884 11 H s
315 -2.312447 15 H s 72 -2.269368 3 O s
189 2.169764 7 N px 133 2.092652 5 C pz
Vector 76 Occ=0.000000D+00 E= 1.227937D-01
MO Center= -8.0D-02, 3.9D-01, -9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.377082 5 C s 266 -6.167180 12 H s
43 -5.732286 2 N s 159 -5.051925 6 C s
207 4.531062 8 H s 288 4.486239 13 C py
335 4.082220 16 N s 286 -3.829413 13 C s
160 3.724020 6 C px 14 3.548093 1 N s
Vector 77 Occ=0.000000D+00 E= 1.287537D-01
MO Center= -5.7D-02, 6.8D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.502788 6 C s 130 -11.879559 5 C s
289 -8.670654 13 C pz 315 -8.153577 15 H s
266 8.080176 12 H s 160 7.118926 6 C px
237 6.769944 10 N s 305 6.356903 14 H s
43 -5.634965 2 N s 286 -5.289748 13 C s
Vector 78 Occ=0.000000D+00 E= 1.304693D-01
MO Center= -8.6D-01, -4.5D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.615166 7 N s 286 -4.481917 13 C s
207 4.386736 8 H s 160 4.111953 6 C px
237 4.001314 10 N s 422 -3.621205 19 O s
335 -3.358740 16 N s 101 3.091694 4 O s
44 -2.455092 2 N px 72 -2.457868 3 O s
Vector 79 Occ=0.000000D+00 E= 1.370895D-01
MO Center= 9.4D-02, -1.7D-02, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.896907 6 C s 256 -6.287118 11 H s
305 5.130572 14 H s 188 -4.841409 7 N s
131 4.464349 5 C px 132 -4.050811 5 C py
126 3.609512 5 C s 337 -3.482079 16 N py
239 3.156269 10 N py 364 -2.906518 17 O s
Vector 80 Occ=0.000000D+00 E= 1.418772D-01
MO Center= 5.3D-01, 1.6D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.320977 13 C s 159 -9.984551 6 C s
256 -6.444046 11 H s 132 -5.157928 5 C py
289 4.646310 13 C pz 305 -4.578878 14 H s
160 -4.184427 6 C px 14 4.098877 1 N s
72 -4.004818 3 O s 364 -3.854191 17 O s
Vector 81 Occ=0.000000D+00 E= 1.519720D-01
MO Center= -3.3D-01, 4.9D-01, -3.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.675817 7 N s 14 9.169430 1 N s
159 -8.832881 6 C s 422 -7.484749 19 O s
237 -6.366090 10 N s 335 5.994485 16 N s
337 -4.867906 16 N py 266 4.621634 12 H s
364 -4.464990 17 O s 162 4.279288 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.624835D-01
MO Center= -3.0D-02, -3.3D-02, 2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.743960 2 N s 14 -10.982777 1 N s
159 -9.586864 6 C s 286 8.452327 13 C s
16 6.222815 1 N py 44 6.054471 2 N px
130 -5.201650 5 C s 101 -3.603177 4 O s
45 3.239972 2 N py 72 3.170105 3 O s
Vector 83 Occ=0.000000D+00 E= 1.665781D-01
MO Center= -3.5D-01, -6.2D-01, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.912865 2 N s 14 -9.597743 1 N s
46 7.350434 2 N pz 72 -6.959967 3 O s
101 6.718468 4 O s 45 6.252784 2 N py
132 -5.847906 5 C py 130 -4.618736 5 C s
16 4.168799 1 N py 289 -3.723078 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.686388D-01
MO Center= 6.3D-01, 1.2D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.420552 5 C s 159 -15.953453 6 C s
237 -11.972275 10 N s 335 10.461600 16 N s
337 7.071634 16 N py 14 6.661948 1 N s
393 -6.467284 18 O s 364 5.443728 17 O s
160 -5.323686 6 C px 336 -5.032801 16 N px
Vector 85 Occ=0.000000D+00 E= 1.770676D-01
MO Center= -8.3D-01, -4.0D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.848419 13 C s 188 -11.181000 7 N s
130 -10.413178 5 C s 422 6.946747 19 O s
288 -6.285503 13 C py 155 5.880208 6 C s
190 4.770939 7 N py 159 -4.707471 6 C s
282 3.571342 13 C s 191 3.187132 7 N pz
Vector 86 Occ=0.000000D+00 E= 1.786933D-01
MO Center= -3.1D-01, 5.4D-01, 4.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.523466 5 C s 335 -6.564532 16 N s
43 5.914303 2 N s 159 -4.236836 6 C s
14 -3.666024 1 N s 238 2.297646 10 N px
162 2.008762 6 C pz 286 1.928808 13 C s
16 1.855615 1 N py 15 1.820089 1 N px
Vector 87 Occ=0.000000D+00 E= 1.865485D-01
MO Center= 3.0D-01, 4.2D-01, -6.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.024722 10 N s 335 -10.674965 16 N s
188 6.617390 7 N s 286 -5.005744 13 C s
282 -4.834853 13 C s 43 4.576646 2 N s
131 3.478156 5 C px 240 3.411193 10 N pz
266 3.185426 12 H s 161 3.009249 6 C py
Vector 88 Occ=0.000000D+00 E= 1.924270D-01
MO Center= 4.2D-01, 1.9D-02, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.798296 2 N s 14 -10.655040 1 N s
188 9.331929 7 N s 130 7.353941 5 C s
286 -6.050507 13 C s 238 5.875846 10 N px
237 -4.089398 10 N s 126 3.894034 5 C s
335 -3.897411 16 N s 217 -3.723062 9 H s
Vector 89 Occ=0.000000D+00 E= 2.049034D-01
MO Center= 1.1D+00, 4.1D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.913042 10 N s 159 -7.716350 6 C s
188 7.597765 7 N s 286 -6.537931 13 C s
335 -6.206541 16 N s 337 4.537615 16 N py
266 3.759407 12 H s 393 -3.610246 18 O s
288 3.512522 13 C py 364 3.324513 17 O s
Vector 90 Occ=0.000000D+00 E= 2.067199D-01
MO Center= -3.2D-01, 5.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.692145 2 N s 286 14.862317 13 C s
130 -13.911284 5 C s 159 -10.274416 6 C s
16 5.750102 1 N py 15 5.259802 1 N px
160 -4.021199 6 C px 131 3.766107 5 C px
238 3.550083 10 N px 315 -3.376768 15 H s
Vector 91 Occ=0.000000D+00 E= 2.091379D-01
MO Center= 5.3D-02, -8.2D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.359584 5 C px 159 4.288879 6 C s
337 3.580311 16 N py 289 -3.293453 13 C pz
335 3.270801 16 N s 43 3.099387 2 N s
256 -3.023417 11 H s 188 3.007808 7 N s
393 -3.013303 18 O s 286 -2.891925 13 C s
Vector 92 Occ=0.000000D+00 E= 2.219459D-01
MO Center= -2.6D-01, 1.1D+00, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.157022 16 N s 286 -8.787312 13 C s
159 -8.231615 6 C s 160 -6.234185 6 C px
188 5.146369 7 N s 207 -4.742705 8 H s
282 -4.346531 13 C s 238 -3.679585 10 N px
43 3.607056 2 N s 289 3.481121 13 C pz
Vector 93 Occ=0.000000D+00 E= 2.230929D-01
MO Center= -1.1D-01, -5.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.893648 5 C s 159 5.402012 6 C s
14 -5.315159 1 N s 133 4.902249 5 C pz
44 4.337765 2 N px 15 -4.111095 1 N px
286 -4.123444 13 C s 337 4.073970 16 N py
72 3.890677 3 O s 188 -3.535866 7 N s
Vector 94 Occ=0.000000D+00 E= 2.310375D-01
MO Center= -4.9D-01, 3.8D-01, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.944765 6 C py 237 -4.874062 10 N s
335 4.662734 16 N s 43 4.408647 2 N s
191 -4.320341 7 N pz 287 3.897177 13 C px
130 -3.349299 5 C s 17 3.248553 1 N pz
131 -3.117766 5 C px 207 -2.916681 8 H s
Vector 95 Occ=0.000000D+00 E= 2.377167D-01
MO Center= -3.8D-01, 4.3D-01, -8.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.374117 6 C s 286 -16.357935 13 C s
160 9.791233 6 C px 43 -8.630985 2 N s
335 -6.679339 16 N s 130 -6.263968 5 C s
237 5.104637 10 N s 16 -4.912550 1 N py
305 4.828369 14 H s 289 -4.699977 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.397555D-01
MO Center= 1.5D-01, -2.3D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.311513 16 N s 286 -6.039155 13 C s
132 5.855891 5 C py 238 -4.483658 10 N px
239 4.201077 10 N py 288 3.775230 13 C py
14 3.649526 1 N s 191 3.446371 7 N pz
16 -3.010924 1 N py 188 -2.954929 7 N s
Vector 97 Occ=0.000000D+00 E= 2.431815D-01
MO Center= -2.6D-01, 8.0D-02, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.518129 5 C s 159 -17.035187 6 C s
335 -10.410561 16 N s 14 -8.165173 1 N s
132 7.173550 5 C py 131 -5.538520 5 C px
162 4.626837 6 C pz 207 4.193268 8 H s
189 -3.986473 7 N px 133 3.962893 5 C pz
Vector 98 Occ=0.000000D+00 E= 2.521440D-01
MO Center= -1.6D-01, 3.0D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.534658 6 C s 130 -23.929532 5 C s
160 8.521334 6 C px 14 -7.375659 1 N s
217 -7.194286 9 H s 15 5.770971 1 N px
188 -5.512409 7 N s 155 5.203483 6 C s
132 -4.540071 5 C py 17 -4.248581 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.593939D-01
MO Center= -2.1D-01, -2.6D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 11.638673 16 N s 188 -8.791321 7 N s
286 -8.582201 13 C s 190 6.749037 7 N py
238 -6.546235 10 N px 422 6.019400 19 O s
43 5.431362 2 N s 16 4.877359 1 N py
159 -3.223315 6 C s 160 -2.921790 6 C px
Vector 100 Occ=0.000000D+00 E= 2.616052D-01
MO Center= 1.4D-01, 5.0D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.684387 5 C s 286 -23.960211 13 C s
14 -10.686465 1 N s 335 9.242595 16 N s
188 9.049303 7 N s 159 7.868421 6 C s
288 5.477819 13 C py 132 5.308108 5 C py
238 -5.282898 10 N px 16 -4.997425 1 N py
Vector 101 Occ=0.000000D+00 E= 2.642261D-01
MO Center= 2.2D-01, 5.9D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 31.224575 13 C s 159 -17.694352 6 C s
288 -8.478255 13 C py 160 -8.156429 6 C px
335 -5.941766 16 N s 289 5.429342 13 C pz
337 -5.404169 16 N py 161 -5.254215 6 C py
132 -4.671890 5 C py 207 -4.644611 8 H s
Vector 102 Occ=0.000000D+00 E= 2.677095D-01
MO Center= 6.8D-01, 6.2D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 25.438001 13 C s 237 -13.920711 10 N s
14 9.019426 1 N s 159 -9.012414 6 C s
43 -6.920051 2 N s 335 6.784130 16 N s
289 5.098248 13 C pz 337 4.843349 16 N py
160 -4.754200 6 C px 16 -4.249804 1 N py
Vector 103 Occ=0.000000D+00 E= 2.797108D-01
MO Center= -3.1D-01, -1.5D-01, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.292031 5 C s 43 -7.325717 2 N s
237 -6.762727 10 N s 286 -6.063009 13 C s
14 5.730160 1 N s 335 -4.631016 16 N s
159 4.524281 6 C s 133 3.283896 5 C pz
239 3.278590 10 N py 45 -2.841564 2 N py
Vector 104 Occ=0.000000D+00 E= 2.824266D-01
MO Center= 7.6D-01, 4.1D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.542942 5 C s 237 -10.188935 10 N s
335 7.740388 16 N s 286 -5.474965 13 C s
133 4.863772 5 C pz 337 4.405224 16 N py
393 -3.702607 18 O s 161 3.537524 6 C py
289 -3.530449 13 C pz 238 -3.126043 10 N px
Vector 105 Occ=0.000000D+00 E= 2.832538D-01
MO Center= 3.1D-01, 4.6D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 20.017654 16 N s 237 -17.892501 10 N s
289 -8.664550 13 C pz 191 7.597146 7 N pz
14 -6.993308 1 N s 315 -6.871593 15 H s
130 6.687351 5 C s 160 -6.641006 6 C px
159 -6.125785 6 C s 286 5.970663 13 C s
Vector 106 Occ=0.000000D+00 E= 2.946943D-01
MO Center= 4.2D-02, 1.0D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.088657 13 C s 335 -21.006649 16 N s
14 -15.735457 1 N s 237 12.760181 10 N s
239 -8.992663 10 N py 43 7.873716 2 N s
188 -7.360575 7 N s 240 4.926723 10 N pz
288 -4.768853 13 C py 155 3.660166 6 C s
Vector 107 Occ=0.000000D+00 E= 2.961905D-01
MO Center= -6.2D-01, -4.7D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.846649 2 N s 130 -22.360898 5 C s
14 -16.677695 1 N s 16 9.672315 1 N py
132 -8.752326 5 C py 131 8.624401 5 C px
15 7.774096 1 N px 237 7.037587 10 N s
101 -6.737748 4 O s 44 6.644211 2 N px
Vector 108 Occ=0.000000D+00 E= 3.013856D-01
MO Center= -2.1D-01, 1.1D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -30.128135 16 N s 237 28.327766 10 N s
43 -16.614083 2 N s 159 15.610776 6 C s
286 -11.782168 13 C s 188 -9.824541 7 N s
240 8.492919 10 N pz 14 6.996225 1 N s
162 -6.822324 6 C pz 207 -6.194033 8 H s
Vector 109 Occ=0.000000D+00 E= 3.084102D-01
MO Center= 4.0D-01, 7.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.546649 7 N s 159 -16.331446 6 C s
43 -11.910972 2 N s 14 10.967552 1 N s
237 10.739668 10 N s 239 -9.140078 10 N py
337 8.125533 16 N py 130 -6.763432 5 C s
16 -5.743687 1 N py 126 -5.024952 5 C s
Vector 110 Occ=0.000000D+00 E= 3.130376D-01
MO Center= -1.4D-02, -3.3D-01, -6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.925538 2 N s 335 -24.495876 16 N s
14 -21.403740 1 N s 130 19.260278 5 C s
16 9.778163 1 N py 286 -8.087504 13 C s
188 -7.921774 7 N s 237 7.641708 10 N s
45 7.115644 2 N py 46 6.368006 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.161093D-01
MO Center= -2.1D-01, -9.7D-01, -5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.411478 2 N s 14 -14.789405 1 N s
15 11.096738 1 N px 335 -10.168848 16 N s
132 9.893812 5 C py 256 8.861778 11 H s
130 8.619440 5 C s 160 -7.757959 6 C px
131 -7.685353 5 C px 266 -6.508167 12 H s
Vector 112 Occ=0.000000D+00 E= 3.189720D-01
MO Center= 7.8D-01, 4.4D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.484898 2 N s 266 7.835304 12 H s
133 6.599010 5 C pz 289 6.022755 13 C pz
130 -5.344393 5 C s 16 4.908228 1 N py
131 4.791500 5 C px 237 -4.694974 10 N s
14 -4.548567 1 N s 336 -4.470430 16 N px
Vector 113 Occ=0.000000D+00 E= 3.227726D-01
MO Center= 2.8D-01, -8.9D-01, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 24.231188 16 N s 237 -17.901346 10 N s
43 17.098089 2 N s 14 -10.329811 1 N s
286 -7.322257 13 C s 188 7.155215 7 N s
45 6.467341 2 N py 336 -6.480185 16 N px
44 6.108332 2 N px 133 -6.094855 5 C pz
Vector 114 Occ=0.000000D+00 E= 3.305178D-01
MO Center= 4.0D-01, 5.1D-02, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.183306 16 N s 289 9.171310 13 C pz
237 -8.923574 10 N s 240 -7.045480 10 N pz
43 -6.755044 2 N s 315 6.624405 15 H s
14 5.420599 1 N s 131 -5.411141 5 C px
130 5.348512 5 C s 265 -4.585124 12 H s
Vector 115 Occ=0.000000D+00 E= 3.328159D-01
MO Center= 4.5D-01, -2.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.892219 16 N s 159 -14.255084 6 C s
43 13.045442 2 N s 14 -8.462185 1 N s
160 -8.301691 6 C px 237 -7.889421 10 N s
238 -6.560173 10 N px 17 5.842760 1 N pz
393 -5.857513 18 O s 289 5.751220 13 C pz
Vector 116 Occ=0.000000D+00 E= 3.393205D-01
MO Center= -2.8D-02, -4.8D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.483770 2 N s 188 -16.439271 7 N s
14 16.085400 1 N s 335 11.434821 16 N s
422 7.918589 19 O s 17 -5.821510 1 N pz
238 -5.247315 10 N px 44 -4.937180 2 N px
45 -4.872453 2 N py 338 -4.370110 16 N pz
Vector 117 Occ=0.000000D+00 E= 3.419393D-01
MO Center= -2.8D-01, 1.9D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 9.583868 19 O s 14 7.762394 1 N s
130 6.632910 5 C s 286 -6.492994 13 C s
16 5.922179 1 N py 440 -5.778027 20 H s
424 5.180426 19 O py 131 -5.136318 5 C px
191 4.702434 7 N pz 132 4.543248 5 C py
Vector 118 Occ=0.000000D+00 E= 3.469506D-01
MO Center= 1.4D-01, 5.4D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.425598 6 C s 188 -19.249966 7 N s
335 9.171612 16 N s 286 8.567447 13 C s
130 -7.760932 5 C s 162 -6.613389 6 C pz
338 -5.777085 16 N pz 14 -5.710025 1 N s
238 -5.140513 10 N px 239 -5.036096 10 N py
Vector 119 Occ=0.000000D+00 E= 3.507351D-01
MO Center= -4.1D-01, -1.1D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.600770 2 N s 16 9.661064 1 N py
101 -7.938693 4 O s 337 6.967819 16 N py
159 -6.004988 6 C s 130 -5.773760 5 C s
393 -5.161969 18 O s 237 -4.575248 10 N s
286 4.575555 13 C s 44 4.522192 2 N px
Vector 120 Occ=0.000000D+00 E= 3.568287D-01
MO Center= -6.7D-01, -6.0D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.051855 2 N s 130 19.514680 5 C s
188 19.005366 7 N s 159 -18.420244 6 C s
237 -10.981372 10 N s 14 -8.515941 1 N s
72 -8.185632 3 O s 286 -8.092463 13 C s
126 7.964008 5 C s 17 6.915774 1 N pz
Vector 121 Occ=0.000000D+00 E= 3.641049D-01
MO Center= 7.4D-01, 8.3D-02, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.615136 5 C s 237 -11.872334 10 N s
159 -8.500076 6 C s 43 -7.803156 2 N s
14 6.971581 1 N s 364 5.952657 17 O s
393 5.706725 18 O s 15 -5.487512 1 N px
238 -5.473985 10 N px 422 5.373826 19 O s
Vector 122 Occ=0.000000D+00 E= 3.716609D-01
MO Center= 4.6D-01, 3.1D-02, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 23.772499 10 N s 335 -19.817727 16 N s
43 -17.738342 2 N s 130 14.624546 5 C s
188 -13.452807 7 N s 338 9.021276 16 N pz
336 7.327484 16 N px 159 6.932106 6 C s
240 6.253766 10 N pz 393 -5.873482 18 O s
Vector 123 Occ=0.000000D+00 E= 3.801267D-01
MO Center= 1.3D-01, 6.1D-01, -4.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.761258 7 N s 237 15.597485 10 N s
335 -13.494874 16 N s 14 -12.526047 1 N s
422 -9.835899 19 O s 282 -9.305926 13 C s
286 7.865570 13 C s 336 7.104571 16 N px
191 -6.873956 7 N pz 190 -6.759506 7 N py
Vector 124 Occ=0.000000D+00 E= 3.906957D-01
MO Center= 6.7D-02, -1.1D+00, 7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.833510 1 N s 43 -27.282080 2 N s
130 -19.674804 5 C s 16 -14.326007 1 N py
286 14.350001 13 C s 335 12.676406 16 N s
45 -11.378589 2 N py 364 -11.048555 17 O s
188 -9.551903 7 N s 15 -8.726284 1 N px
Vector 125 Occ=0.000000D+00 E= 4.038257D-01
MO Center= -3.5D-01, -7.1D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.872624 6 C s 101 -12.372947 4 O s
237 12.147038 10 N s 14 -11.031490 1 N s
43 10.041865 2 N s 335 -8.271104 16 N s
44 7.501048 2 N px 188 -7.041956 7 N s
46 -6.674200 2 N pz 239 5.695331 10 N py
Vector 126 Occ=0.000000D+00 E= 4.086221D-01
MO Center= 2.1D-01, -4.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.328939 2 N s 159 -17.889526 6 C s
286 15.776837 13 C s 237 11.388172 10 N s
130 -10.792597 5 C s 14 -10.239925 1 N s
17 8.045711 1 N pz 155 -7.172040 6 C s
44 6.289790 2 N px 393 6.300737 18 O s
Vector 127 Occ=0.000000D+00 E= 4.203715D-01
MO Center= 4.2D-01, -2.8D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.217735 2 N s 237 -26.740585 10 N s
335 22.688822 16 N s 14 -14.040611 1 N s
422 -10.324957 19 O s 15 8.815035 1 N px
188 8.675567 7 N s 45 8.281764 2 N py
16 7.800562 1 N py 336 -7.656614 16 N px
Vector 128 Occ=0.000000D+00 E= 4.245346D-01
MO Center= -7.5D-01, 2.3D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.005910 2 N s 14 28.019173 1 N s
422 -18.951164 19 O s 335 18.829211 16 N s
188 18.645564 7 N s 130 14.290061 5 C s
237 -13.021586 10 N s 15 -12.536585 1 N px
286 -12.506436 13 C s 16 -9.741557 1 N py
Vector 129 Occ=0.000000D+00 E= 4.375127D-01
MO Center= -1.4D-01, 1.7D-02, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 33.976899 16 N s 188 -29.398252 7 N s
422 21.460363 19 O s 364 -11.236473 17 O s
238 -10.891706 10 N px 72 -9.086519 3 O s
14 -8.289742 1 N s 190 8.081160 7 N py
155 7.707002 6 C s 338 -7.434998 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.547364D-01
MO Center= 4.3D-01, 9.2D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 11.543497 17 O s 393 -10.908771 18 O s
337 10.198010 16 N py 422 9.097451 19 O s
159 -8.570570 6 C s 282 7.693575 13 C s
286 7.204539 13 C s 188 -6.859376 7 N s
184 -5.244060 7 N s 335 -5.139909 16 N s
Vector 131 Occ=0.000000D+00 E= 4.691251D-01
MO Center= -4.8D-01, -5.1D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.740114 3 O s 101 -15.104659 4 O s
188 -14.159656 7 N s 335 12.050653 16 N s
422 11.398680 19 O s 44 10.436289 2 N px
237 -10.102476 10 N s 46 -9.977249 2 N pz
130 9.686165 5 C s 393 -9.635071 18 O s
Vector 132 Occ=0.000000D+00 E= 4.748027D-01
MO Center= 5.8D-01, -5.0D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 16.182652 17 O s 393 -15.688428 18 O s
337 14.880713 16 N py 101 13.778557 4 O s
72 -12.339149 3 O s 286 -9.890823 13 C s
44 -7.843096 2 N px 130 7.638165 5 C s
46 7.491862 2 N pz 288 3.163400 13 C py
Vector 133 Occ=0.000000D+00 E= 4.971879D-01
MO Center= 3.1D-02, 6.2D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.795006 16 N s 286 -13.312982 13 C s
43 7.418048 2 N s 422 7.368669 19 O s
237 -7.000167 10 N s 282 -5.933799 13 C s
364 -5.491315 17 O s 240 -5.155521 10 N pz
16 4.977767 1 N py 238 -4.625522 10 N px
Vector 134 Occ=0.000000D+00 E= 5.038935D-01
MO Center= -4.4D-01, 4.4D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.548802 6 C s 155 14.827106 6 C s
188 -9.657132 7 N s 130 -8.897687 5 C s
10 -6.158797 1 N s 132 -5.968680 5 C py
393 5.221842 18 O s 126 5.076319 5 C s
184 -4.847166 7 N s 422 4.723962 19 O s
center of mass
--------------
x = 0.07053338 y = -0.07386592 z = 0.00741232
moments of inertia (a.u.)
------------------
1928.078017290446 -632.104873437658 -391.547570528351
-632.104873437658 2320.689029463931 -119.939598860930
-391.547570528351 -119.939598860930 3452.041783589076
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.732662 -2.366702 -2.366702 4.000743
1 0 1 0 1.742277 1.777276 1.777276 -1.812274
1 0 0 1 -0.437209 0.210933 0.210933 -0.859075
2 2 0 0 -62.584086 -524.537213 -524.537213 986.490339
2 1 1 0 -8.044835 -157.955961 -157.955961 307.867088
2 1 0 1 -3.535983 -98.414388 -98.414388 193.292792
2 0 2 0 -60.727530 -428.860859 -428.860859 796.994187
2 0 1 1 -3.263029 -30.573124 -30.573124 57.883220
2 0 0 2 -55.465063 -137.210595 -137.210595 218.956127
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961427 -1.572292 0.386341 0.000057 -0.000074 0.000098
2 N -2.423383 -3.632514 -0.297010 0.000080 0.000113 -0.000046
3 O -4.411918 -3.959447 0.836658 -0.000030 -0.000028 0.000029
4 O -1.535550 -5.011751 -1.931525 -0.000008 -0.000022 -0.000015
5 C 1.108642 -0.973572 -1.394202 -0.000098 -0.000036 0.000010
6 C -2.272286 0.610449 1.520819 -0.000119 0.000099 -0.000044
7 N -2.095511 2.845155 -0.059391 0.000108 -0.000077 0.000092
8 H -4.227345 0.086239 1.822738 -0.000005 0.000005 0.000008
9 H -1.408081 1.069984 3.332821 0.000025 -0.000027 0.000003
10 N 2.239223 1.394493 -0.636676 0.000066 -0.000004 -0.000100
11 H 2.510002 -2.458552 -1.367868 0.000026 0.000011 -0.000014
12 H 0.367486 -0.743534 -3.299788 0.000007 -0.000008 0.000013
13 C 0.523244 3.594652 -0.472181 -0.000050 -0.000034 -0.000021
14 H 1.155801 4.752621 1.096964 -0.000025 0.000013 0.000019
15 H 0.608116 4.686005 -2.207609 0.000040 0.000002 -0.000002
16 N 4.203816 1.266451 1.153736 -0.000002 0.000020 0.000082
17 O 5.171399 -0.791644 1.517898 0.000005 0.000041 -0.000049
18 O 4.846240 3.265878 2.115868 -0.000042 -0.000025 0.000016
19 O -3.224625 2.240462 -2.469166 0.000001 0.000036 -0.000079
20 H -4.666226 3.348757 -2.549818 -0.000037 -0.000005 0.000002
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.47 | 506.71 |
----------------------------------------
| WALL | 0.47 | 506.47 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -768.36782964 -6.3D-07 0.00007 0.00002 0.00271 0.00757 40961.2
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38487 -0.00006
2 Stretch 1 5 1.47924 -0.00001
3 Stretch 1 6 1.47504 0.00004
4 Stretch 2 3 1.22357 0.00005
5 Stretch 2 4 1.22538 0.00002
6 Stretch 5 10 1.44532 0.00001
7 Stretch 5 11 1.08057 0.00001
8 Stretch 5 12 1.08881 -0.00001
9 Stretch 6 7 1.45136 -0.00003
10 Stretch 6 8 1.08297 0.00000
11 Stretch 6 9 1.08982 0.00001
12 Stretch 7 13 1.45788 -0.00003
13 Stretch 7 19 1.44414 0.00007
14 Stretch 10 13 1.47908 -0.00001
15 Stretch 10 16 1.40821 -0.00000
16 Stretch 13 14 1.08491 0.00001
17 Stretch 13 15 1.08578 0.00000
18 Stretch 16 17 1.21878 -0.00004
19 Stretch 16 18 1.22240 -0.00003
20 Stretch 19 20 0.96320 0.00003
21 Bend 1 2 3 117.62724 -0.00000
22 Bend 1 2 4 116.04153 0.00001
23 Bend 1 5 10 108.39567 -0.00002
24 Bend 1 5 11 110.13541 0.00002
25 Bend 1 5 12 110.31108 0.00000
26 Bend 1 6 7 111.91500 -0.00000
27 Bend 1 6 8 107.98231 0.00001
28 Bend 1 6 9 109.60192 -0.00002
29 Bend 2 1 5 114.58117 -0.00001
30 Bend 2 1 6 117.38863 0.00000
31 Bend 3 2 4 126.27041 -0.00001
32 Bend 5 1 6 116.08994 -0.00000
33 Bend 5 10 13 116.40263 0.00000
34 Bend 5 10 16 116.77459 0.00001
35 Bend 6 7 13 111.66987 0.00001
36 Bend 6 7 19 107.55072 0.00002
37 Bend 7 6 8 110.81066 0.00000
38 Bend 7 6 9 107.34198 0.00001
39 Bend 7 13 10 112.22493 0.00002
40 Bend 7 13 14 109.40591 -0.00002
41 Bend 7 13 15 108.10441 0.00001
42 Bend 7 19 20 103.40885 0.00001
43 Bend 8 6 9 109.16131 0.00000
44 Bend 10 5 11 110.05163 -0.00000
45 Bend 10 5 12 108.00153 0.00001
46 Bend 10 13 14 107.47087 0.00000
47 Bend 10 13 15 110.09118 -0.00002
48 Bend 10 16 17 117.35634 -0.00001
49 Bend 10 16 18 116.35255 0.00000
50 Bend 11 5 12 109.90465 -0.00001
51 Bend 13 7 19 108.73894 -0.00001
52 Bend 13 10 16 116.84120 -0.00002
53 Bend 14 13 15 109.52179 0.00000
54 Bend 17 16 18 126.21100 0.00001
55 Torsion 1 5 10 13 -56.92271 0.00001
56 Torsion 1 5 10 16 87.67881 -0.00001
57 Torsion 1 6 7 13 -59.86947 0.00001
58 Torsion 1 6 7 19 59.35498 0.00001
59 Torsion 2 1 5 10 172.21127 -0.00001
60 Torsion 2 1 5 11 -67.33851 -0.00001
61 Torsion 2 1 5 12 54.15274 -0.00000
62 Torsion 2 1 6 7 -115.55178 -0.00000
63 Torsion 2 1 6 8 6.67009 0.00001
64 Torsion 2 1 6 9 125.47995 0.00000
65 Torsion 3 2 1 5 -167.48970 -0.00000
66 Torsion 3 2 1 6 -26.07679 -0.00002
67 Torsion 4 2 1 5 15.16689 0.00000
68 Torsion 4 2 1 6 156.57981 -0.00001
69 Torsion 5 1 6 7 25.28522 -0.00002
70 Torsion 5 1 6 8 147.50709 -0.00001
71 Torsion 5 1 6 9 -93.68305 -0.00001
72 Torsion 5 10 13 7 24.25036 0.00000
73 Torsion 5 10 13 14 144.57409 -0.00001
74 Torsion 5 10 13 15 -96.20690 -0.00002
75 Torsion 5 10 16 17 15.52298 0.00003
76 Torsion 5 10 16 18 -167.52716 0.00003
77 Torsion 6 1 5 10 30.28109 0.00000
78 Torsion 6 1 5 11 150.73130 -0.00000
79 Torsion 6 1 5 12 -87.77744 0.00000
80 Torsion 6 7 13 10 34.66637 0.00001
81 Torsion 6 7 13 14 -84.52896 0.00001
82 Torsion 6 7 13 15 156.26725 0.00001
83 Torsion 6 7 19 20 115.59548 -0.00002
84 Torsion 7 13 10 16 -120.32723 0.00001
85 Torsion 8 6 7 13 179.53991 -0.00001
86 Torsion 8 6 7 19 -61.23565 -0.00000
87 Torsion 9 6 7 13 60.42612 -0.00001
88 Torsion 9 6 7 19 179.65056 -0.00001
89 Torsion 10 13 7 19 -83.85183 -0.00001
90 Torsion 11 5 10 13 -177.42501 0.00000
91 Torsion 11 5 10 16 -32.82348 -0.00001
92 Torsion 12 5 10 13 62.59599 0.00001
93 Torsion 12 5 10 16 -152.80249 -0.00001
94 Torsion 13 7 19 20 -123.32306 -0.00000
95 Torsion 13 10 16 17 159.96784 0.00002
96 Torsion 13 10 16 18 -23.08230 0.00002
97 Torsion 14 13 7 19 156.95284 -0.00002
98 Torsion 14 13 10 16 -0.00350 0.00000
99 Torsion 15 13 7 19 37.74905 -0.00001
100 Torsion 15 13 10 16 119.21550 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 40960.7
Time prior to 1st pass: 40960.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3678293846 -1.69D+03 1.08D-05 4.38D-06 41151.6
d= 0,ls=0.0,diis 2 -768.3678301269 -7.42D-07 9.48D-06 1.36D-07 41342.4
Total DFT energy = -768.367830126918
One electron energy = -2872.949975487234
Coulomb energy = 1282.465640079764
Exchange-Corr. energy = -96.327563368832
Nuclear repulsion energy = 918.444068649385
Numeric. integr. density = 100.000054526277
Total iterative time = 381.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028267D+01
MO Center= -1.2D+00, 3.2D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452775 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277525D+00
MO Center= 2.3D+00, 6.5D-01, 7.2D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404714 16 N s 356 0.253114 17 O s
385 0.250396 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265831D+00
MO Center= -1.4D+00, -2.0D+00, -1.9D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407439 2 N s 64 0.248420 3 O s
93 0.248534 4 O s
Vector 16 Occ=2.000000D+00 E=-1.122581D+00
MO Center= -1.4D+00, 1.2D+00, -7.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422503 19 O s 180 0.288372 7 N s
418 0.282728 19 O s
Vector 17 Occ=2.000000D+00 E=-1.096853D+00
MO Center= 2.5D+00, 6.7D-01, 8.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.352840 18 O s 356 0.349033 17 O s
389 -0.252191 18 O s 360 0.250383 17 O s
329 -0.214554 16 N py 325 -0.152052 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083745D+00
MO Center= -1.5D+00, -2.2D+00, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354838 3 O s 93 -0.346218 4 O s
68 0.255312 3 O s 97 -0.250393 4 O s
36 -0.153793 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035567D+00
MO Center= 2.1D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307658 10 N s 6 0.243899 1 N s
414 -0.188042 19 O s 122 0.163055 5 C s
233 0.152340 10 N s
Vector 20 Occ=2.000000D+00 E=-9.817126D-01
MO Center= 6.2D-02, -3.0D-01, 4.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.348703 1 N s 229 -0.292890 10 N s
Vector 21 Occ=2.000000D+00 E=-9.125192D-01
MO Center= -8.0D-01, 1.0D+00, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335429 7 N s 414 -0.258809 19 O s
418 -0.198130 19 O s 151 0.168502 6 C s
278 0.166833 13 C s 184 0.156709 7 N s
Vector 22 Occ=2.000000D+00 E=-7.920361D-01
MO Center= 7.0D-01, -9.1D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.331575 5 C s 327 -0.188043 16 N s
Vector 23 Occ=2.000000D+00 E=-7.869470D-01
MO Center= -3.7D-01, 5.1D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.309516 13 C s 151 -0.280143 6 C s
Vector 24 Occ=2.000000D+00 E=-7.150326D-01
MO Center= -1.9D-01, 5.2D-01, -7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261447 7 N s 151 -0.182637 6 C s
278 -0.176063 13 C s
Vector 25 Occ=2.000000D+00 E=-6.610091D-01
MO Center= 2.3D-02, -6.5D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207537 2 N s 229 0.187585 10 N s
6 -0.181701 1 N s 327 -0.174869 16 N s
64 -0.155677 3 O s
Vector 26 Occ=2.000000D+00 E=-6.179172D-01
MO Center= -3.6D-01, 6.4D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.150659 5 C s
Vector 27 Occ=2.000000D+00 E=-6.031328D-01
MO Center= 6.5D-01, 7.1D-02, 7.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 -0.152771 16 N px
Vector 28 Occ=2.000000D+00 E=-6.005227D-01
MO Center= 1.1D+00, 4.2D-02, 3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.210991 17 O s 389 0.203607 18 O s
356 0.196642 17 O s 327 -0.186401 16 N s
385 0.182415 18 O s 330 -0.152961 16 N pz
Vector 29 Occ=2.000000D+00 E=-5.851677D-01
MO Center= -1.1D-01, -1.1D-01, 2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.140506 1 N pz 38 0.127526 2 N pz
Vector 30 Occ=2.000000D+00 E=-5.792394D-01
MO Center= -2.9D-01, -1.1D+00, 2.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.170099 3 O s 97 0.167744 4 O s
330 0.160227 16 N pz 93 0.158119 4 O s
36 0.155702 2 N px
Vector 31 Occ=2.000000D+00 E=-5.693807D-01
MO Center= 5.8D-01, -1.3D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.150023 16 N px
Vector 32 Occ=2.000000D+00 E=-5.575514D-01
MO Center= -2.0D-01, 1.7D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.140759 2 N py 237 0.127364 10 N s
Vector 33 Occ=2.000000D+00 E=-5.418064D-01
MO Center= 5.8D-01, -4.4D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.188548 17 O s 329 0.179557 16 N py
389 -0.172405 18 O s 97 0.163501 4 O s
Vector 34 Occ=2.000000D+00 E=-5.280706D-01
MO Center= -3.6D-01, -6.4D-01, 9.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.174391 3 O s 38 0.165936 2 N pz
97 0.163846 4 O s 65 0.155526 3 O px
Vector 35 Occ=2.000000D+00 E=-5.115164D-01
MO Center= -8.4D-01, 8.0D-01, -6.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181103 19 O s 414 0.157288 19 O s
181 0.153638 7 N px
Vector 36 Occ=2.000000D+00 E=-4.874163D-01
MO Center= -5.8D-01, -1.4D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177459 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.752831D-01
MO Center= 1.2D-02, 6.7D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164784 19 O py 123 0.151572 5 C px
Vector 38 Occ=2.000000D+00 E=-4.610528D-01
MO Center= -1.6D-01, 1.3D+00, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.198356 13 C pz 313 -0.171711 15 H s
285 0.151931 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.556629D-01
MO Center= 2.1D-01, 2.9D-03, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.166373 5 C py 254 0.166460 11 H s
123 0.154376 5 C px
Vector 40 Occ=2.000000D+00 E=-4.456879D-01
MO Center= -8.2D-01, 5.5D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.209345 6 C px 205 -0.183428 8 H s
156 0.163499 6 C px
Vector 41 Occ=2.000000D+00 E=-3.743903D-01
MO Center= 5.4D-01, 6.1D-02, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.166344 17 O pz 229 0.164710 10 N s
Vector 42 Occ=2.000000D+00 E=-3.577705D-01
MO Center= 8.0D-01, -4.2D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.217726 10 N s 14 -0.173526 1 N s
386 0.168451 18 O px 357 0.163910 17 O px
390 0.152942 18 O px
Vector 43 Occ=2.000000D+00 E=-3.543777D-01
MO Center= -1.2D+00, 1.2D+00, -9.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.270152 19 O py 420 0.259116 19 O py
415 0.226754 19 O px 419 0.212603 19 O px
412 0.187334 19 O py 417 -0.179421 19 O pz
421 -0.171974 19 O pz 411 0.157215 19 O px
Vector 44 Occ=2.000000D+00 E=-3.461463D-01
MO Center= 2.4D+00, 6.3D-01, 8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.254897 18 O pz 359 0.239477 17 O pz
392 -0.230774 18 O pz 363 0.215507 17 O pz
43 0.189521 2 N s 237 -0.188195 10 N s
357 -0.186450 17 O px 384 -0.175258 18 O pz
361 -0.169237 17 O px 355 0.164329 17 O pz
Vector 45 Occ=2.000000D+00 E=-3.343376D-01
MO Center= -1.2D+00, -2.0D+00, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208957 4 O pz 67 -0.197989 3 O pz
66 0.191454 3 O py 100 0.187538 4 O pz
94 0.179169 4 O px 71 -0.176367 3 O pz
70 0.174175 3 O py 335 0.163689 16 N s
98 0.161912 4 O px 159 0.152093 6 C s
Vector 46 Occ=2.000000D+00 E=-3.321519D-01
MO Center= -1.3D-01, -5.3D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.187406 18 O px 390 0.179763 18 O px
95 -0.167633 4 O py 126 -0.150839 5 C s
Vector 47 Occ=2.000000D+00 E=-3.218441D-01
MO Center= 1.5D+00, 2.6D-01, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.184926 17 O px 357 0.182502 17 O px
359 0.168921 17 O pz 387 0.169306 18 O py
363 0.162575 17 O pz 358 0.159117 17 O py
Vector 48 Occ=2.000000D+00 E=-3.179884D-01
MO Center= -6.2D-01, -1.4D+00, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237462 4 O px 98 0.213456 4 O px
66 -0.211775 3 O py 70 -0.203822 3 O py
237 -0.187565 10 N s 90 0.165830 4 O px
232 -0.151312 10 N pz 99 0.150053 4 O py
Vector 49 Occ=2.000000D+00 E=-3.076982D-01
MO Center= -4.2D-01, -7.5D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.214368 1 N pz 13 0.179359 1 N pz
67 -0.171492 3 O pz 335 0.164221 16 N s
236 0.159262 10 N pz 237 -0.155998 10 N s
71 -0.154048 3 O pz
Vector 50 Occ=2.000000D+00 E=-2.891545D-01
MO Center= -6.5D-01, 6.3D-01, -4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.241846 7 N py 182 0.232354 7 N py
185 -0.168350 7 N px 178 0.158888 7 N py
Vector 51 Occ=0.000000D+00 E=-8.564766D-02
MO Center= 2.2D+00, 6.5D-01, 6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.478669 6 C s 334 0.343363 16 N pz
330 0.291875 16 N pz 332 -0.280071 16 N px
328 -0.235646 16 N px 363 -0.212326 17 O pz
130 -0.209472 5 C s 286 -0.210102 13 C s
392 -0.203883 18 O pz 326 0.193256 16 N pz
Vector 52 Occ=0.000000D+00 E=-7.373955D-02
MO Center= -1.3D+00, -1.9D+00, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.604616 5 C s 159 -0.511932 6 C s
43 0.422969 2 N s 237 -0.319110 10 N s
42 -0.310111 2 N pz 38 -0.267724 2 N pz
16 0.265542 1 N py 41 0.228360 2 N py
40 -0.226531 2 N px 286 0.222137 13 C s
Vector 53 Occ=0.000000D+00 E=-3.203779D-02
MO Center= -2.0D+00, 1.9D+00, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.902901 13 C s 159 2.352874 6 C s
441 -0.881187 20 H s 43 -0.783375 2 N s
315 -0.733512 15 H s 335 -0.692926 16 N s
207 -0.672692 8 H s 217 -0.550933 9 H s
305 -0.533633 14 H s 282 0.521231 13 C s
Vector 54 Occ=0.000000D+00 E=-5.029040D-03
MO Center= -4.2D-01, 1.5D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.036681 13 C s 217 -2.179349 9 H s
159 1.993915 6 C s 305 -1.495401 14 H s
256 -1.042709 11 H s 441 0.954404 20 H s
14 -0.903833 1 N s 237 -0.839789 10 N s
160 0.731290 6 C px 132 -0.720221 5 C py
Vector 55 Occ=0.000000D+00 E=-1.075049D-03
MO Center= 1.9D-01, 1.7D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.239231 6 C s 130 -3.650626 5 C s
315 3.408212 15 H s 286 -3.386064 13 C s
266 1.746860 12 H s 289 1.711485 13 C pz
217 -1.413525 9 H s 207 -1.121128 8 H s
305 -0.899922 14 H s 131 0.868911 5 C px
Vector 56 Occ=0.000000D+00 E= 8.038855D-03
MO Center= 1.8D-01, 8.9D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.015492 5 C s 286 -5.966746 13 C s
266 -2.591994 12 H s 315 1.787585 15 H s
305 1.574176 14 H s 14 -1.559589 1 N s
126 1.436073 5 C s 256 -1.425641 11 H s
239 1.104451 10 N py 207 -1.011529 8 H s
Vector 57 Occ=0.000000D+00 E= 1.734832D-02
MO Center= -1.9D+00, 7.4D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.959553 8 H s 159 -2.074824 6 C s
160 1.728390 6 C px 188 -1.626019 7 N s
217 -1.624428 9 H s 161 1.499489 6 C py
130 1.244997 5 C s 335 -0.860237 16 N s
422 0.840577 19 O s 206 0.689837 8 H s
Vector 58 Occ=0.000000D+00 E= 2.740602D-02
MO Center= 4.5D-01, 6.9D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.202880 6 C s 256 3.629933 11 H s
188 -3.110832 7 N s 217 -3.018899 9 H s
130 -2.909626 5 C s 315 -2.393516 15 H s
305 2.286166 14 H s 286 -2.250893 13 C s
266 -2.097617 12 H s 160 1.879839 6 C px
Vector 59 Occ=0.000000D+00 E= 3.196730D-02
MO Center= -3.8D-01, -1.0D-01, 2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.924547 13 C s 256 -3.668640 11 H s
207 -3.347389 8 H s 266 3.185107 12 H s
130 -2.975101 5 C s 131 2.665841 5 C px
160 -2.487569 6 C px 288 -2.307945 13 C py
132 -2.101290 5 C py 188 -2.065281 7 N s
Vector 60 Occ=0.000000D+00 E= 3.765539D-02
MO Center= 2.1D-01, 1.1D+00, -5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.555129 5 C s 305 -4.992767 14 H s
266 -4.771963 12 H s 159 -3.931858 6 C s
286 3.898101 13 C s 315 3.657603 15 H s
289 3.421456 13 C pz 256 3.032926 11 H s
132 2.655276 5 C py 237 -2.499291 10 N s
Vector 61 Occ=0.000000D+00 E= 4.099865D-02
MO Center= 8.3D-01, 1.2D+00, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.985386 6 C s 286 -4.402229 13 C s
305 2.615084 14 H s 160 2.219811 6 C px
217 -2.181971 9 H s 207 2.126684 8 H s
287 1.989450 13 C px 289 -1.996325 13 C pz
43 -1.806722 2 N s 188 1.320141 7 N s
Vector 62 Occ=0.000000D+00 E= 5.292453D-02
MO Center= -5.3D-01, -9.0D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.892608 6 C s 188 -3.803293 7 N s
286 3.231414 13 C s 162 -2.354629 6 C pz
256 -2.193352 11 H s 43 -2.019036 2 N s
160 2.003334 6 C px 14 -1.925386 1 N s
315 -1.351530 15 H s 132 -1.251142 5 C py
Vector 63 Occ=0.000000D+00 E= 6.923539D-02
MO Center= -3.8D-01, 5.7D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.424399 6 C s 130 4.607174 5 C s
266 -4.262768 12 H s 14 -3.097319 1 N s
188 -2.861238 7 N s 162 -2.496242 6 C pz
133 -2.382741 5 C pz 132 1.915239 5 C py
155 1.443148 6 C s 72 1.431441 3 O s
Vector 64 Occ=0.000000D+00 E= 7.244445D-02
MO Center= -5.6D-01, 1.5D+00, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -5.398884 13 C s 237 5.018801 10 N s
217 4.178889 9 H s 315 -3.669996 15 H s
130 -3.474118 5 C s 289 -3.403472 13 C pz
305 3.248120 14 H s 14 3.006827 1 N s
422 2.651993 19 O s 191 2.125115 7 N pz
Vector 65 Occ=0.000000D+00 E= 8.503758D-02
MO Center= -5.1D-01, 3.6D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.259418 5 C s 207 -5.126740 8 H s
160 -4.204586 6 C px 131 -3.796140 5 C px
237 -3.797299 10 N s 159 2.947648 6 C s
287 2.763032 13 C px 188 -2.728364 7 N s
256 2.231832 11 H s 315 2.122078 15 H s
Vector 66 Occ=0.000000D+00 E= 8.877480D-02
MO Center= -4.6D-01, 2.8D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.013109 5 C s 159 -12.011223 6 C s
160 -5.640331 6 C px 43 4.653958 2 N s
207 -4.360414 8 H s 133 3.653462 5 C pz
217 3.416676 9 H s 256 -2.439117 11 H s
287 -2.246337 13 C px 132 2.176038 5 C py
Vector 67 Occ=0.000000D+00 E= 9.105845D-02
MO Center= 8.4D-02, 1.1D+00, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.838976 13 C s 159 8.508172 6 C s
237 -7.086939 10 N s 188 -6.497248 7 N s
315 -6.420709 15 H s 217 -4.783633 9 H s
14 -3.787979 1 N s 289 -3.735633 13 C pz
160 3.598992 6 C px 305 3.048743 14 H s
Vector 68 Occ=0.000000D+00 E= 9.639593D-02
MO Center= 2.5D-01, -6.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.542614 5 C s 159 -8.958724 6 C s
335 -7.107064 16 N s 43 -4.948852 2 N s
131 -4.795916 5 C px 256 4.192386 11 H s
207 4.121872 8 H s 132 3.989221 5 C py
237 3.940895 10 N s 240 3.192239 10 N pz
Vector 69 Occ=0.000000D+00 E= 9.777354D-02
MO Center= 3.3D-01, 8.5D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.989021 6 C s 266 6.111408 12 H s
286 -5.823618 13 C s 188 -5.610435 7 N s
305 -4.695863 14 H s 288 4.485885 13 C py
335 3.833738 16 N s 160 3.507478 6 C px
256 -3.348368 11 H s 237 2.976483 10 N s
Vector 70 Occ=0.000000D+00 E= 1.026907D-01
MO Center= -2.6D-01, -8.0D-01, -5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.266123 1 N s 188 -5.434164 7 N s
132 4.510895 5 C py 256 4.201103 11 H s
335 -3.962387 16 N s 45 -3.798727 2 N py
44 -3.275969 2 N px 159 -3.229429 6 C s
72 -2.896211 3 O s 43 -2.479915 2 N s
Vector 71 Occ=0.000000D+00 E= 1.045453D-01
MO Center= 4.4D-01, 1.2D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.430888 13 C s 130 -17.869754 5 C s
14 6.854316 1 N s 132 -5.330306 5 C py
237 4.799452 10 N s 315 -4.523357 15 H s
239 -4.218385 10 N py 288 -3.768157 13 C py
159 -3.748441 6 C s 393 -3.392783 18 O s
Vector 72 Occ=0.000000D+00 E= 1.116614D-01
MO Center= -7.6D-01, 1.2D+00, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.955826 6 C s 286 -13.053069 13 C s
237 11.928146 10 N s 130 -10.114447 5 C s
43 -7.870311 2 N s 162 -4.778787 6 C pz
335 -4.562439 16 N s 133 -3.894723 5 C pz
14 3.748482 1 N s 16 -3.765308 1 N py
Vector 73 Occ=0.000000D+00 E= 1.143305D-01
MO Center= -1.8D-01, 7.6D-01, 9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.774664 9 H s 159 -7.250811 6 C s
14 5.999870 1 N s 43 -5.908056 2 N s
162 -5.462316 6 C pz 237 -4.372100 10 N s
266 3.956835 12 H s 131 3.727694 5 C px
130 -3.364241 5 C s 238 -3.071041 10 N px
Vector 74 Occ=0.000000D+00 E= 1.186303D-01
MO Center= 5.3D-01, 1.9D-01, 5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.692032 5 C s 286 -8.333492 13 C s
256 -5.749366 11 H s 159 -4.974665 6 C s
207 4.059576 8 H s 337 3.638397 16 N py
393 -3.474645 18 O s 305 3.134905 14 H s
133 3.078043 5 C pz 43 2.901507 2 N s
Vector 75 Occ=0.000000D+00 E= 1.209823D-01
MO Center= -5.6D-01, 8.2D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.131821 5 C s 207 -5.734469 8 H s
160 -5.241397 6 C px 188 5.130111 7 N s
217 4.222973 9 H s 256 -2.442227 11 H s
315 -2.328646 15 H s 72 -2.266944 3 O s
189 2.171884 7 N px 133 2.083128 5 C pz
Vector 76 Occ=0.000000D+00 E= 1.227820D-01
MO Center= -8.1D-02, 3.9D-01, -9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.393108 5 C s 266 -6.167394 12 H s
43 -5.722537 2 N s 159 -5.135514 6 C s
207 4.538297 8 H s 288 4.477263 13 C py
335 4.124816 16 N s 286 -3.792380 13 C s
160 3.714108 6 C px 14 3.556177 1 N s
Vector 77 Occ=0.000000D+00 E= 1.287485D-01
MO Center= -5.8D-02, 6.8D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.475533 6 C s 130 -11.882352 5 C s
289 -8.668617 13 C pz 315 -8.152723 15 H s
266 8.070569 12 H s 160 7.130820 6 C px
237 6.771974 10 N s 305 6.353185 14 H s
43 -5.605268 2 N s 286 -5.292818 13 C s
Vector 78 Occ=0.000000D+00 E= 1.304644D-01
MO Center= -8.6D-01, -4.5D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.617563 7 N s 286 -4.503427 13 C s
207 4.389122 8 H s 160 4.114249 6 C px
237 3.997097 10 N s 422 -3.619365 19 O s
335 -3.350433 16 N s 101 3.088493 4 O s
44 -2.456021 2 N px 72 -2.451481 3 O s
Vector 79 Occ=0.000000D+00 E= 1.370781D-01
MO Center= 9.2D-02, -1.5D-02, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.918180 6 C s 256 -6.280114 11 H s
305 5.140151 14 H s 188 -4.849735 7 N s
131 4.462554 5 C px 132 -4.042188 5 C py
126 3.610556 5 C s 337 -3.470238 16 N py
239 3.154949 10 N py 364 -2.894359 17 O s
Vector 80 Occ=0.000000D+00 E= 1.418805D-01
MO Center= 5.3D-01, 1.6D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.318232 13 C s 159 -9.991020 6 C s
256 -6.451462 11 H s 132 -5.160493 5 C py
289 4.643049 13 C pz 305 -4.575433 14 H s
160 -4.192559 6 C px 14 4.093378 1 N s
72 -4.006444 3 O s 364 -3.846317 17 O s
Vector 81 Occ=0.000000D+00 E= 1.519597D-01
MO Center= -3.2D-01, 4.8D-01, -2.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.663469 7 N s 14 9.244779 1 N s
159 -8.799126 6 C s 422 -7.481058 19 O s
237 -6.370853 10 N s 335 6.007470 16 N s
337 -4.873823 16 N py 266 4.610869 12 H s
364 -4.471689 17 O s 162 4.278936 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.624797D-01
MO Center= -3.2D-02, -3.2D-02, 2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.696722 2 N s 14 -10.937714 1 N s
159 -9.600938 6 C s 286 8.468495 13 C s
16 6.207589 1 N py 44 6.051657 2 N px
130 -5.204147 5 C s 101 -3.612441 4 O s
45 3.229517 2 N py 72 3.180004 3 O s
Vector 83 Occ=0.000000D+00 E= 1.665661D-01
MO Center= -3.5D-01, -6.2D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.909586 2 N s 14 -9.600877 1 N s
46 7.339716 2 N pz 72 -6.949559 3 O s
101 6.707707 4 O s 45 6.252836 2 N py
132 -5.857464 5 C py 130 -4.654408 5 C s
16 4.165063 1 N py 289 -3.725101 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.686197D-01
MO Center= 6.3D-01, 1.2D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.415551 5 C s 159 -15.944822 6 C s
237 -11.978449 10 N s 335 10.470988 16 N s
337 7.074345 16 N py 14 6.673679 1 N s
393 -6.468648 18 O s 364 5.444786 17 O s
160 -5.323422 6 C px 336 -5.035471 16 N px
Vector 85 Occ=0.000000D+00 E= 1.770604D-01
MO Center= -8.2D-01, -4.0D-02, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.860052 13 C s 188 -11.161300 7 N s
130 -10.352784 5 C s 422 6.944204 19 O s
288 -6.297322 13 C py 155 5.885491 6 C s
159 -4.752632 6 C s 190 4.773662 7 N py
282 3.568620 13 C s 191 3.177959 7 N pz
Vector 86 Occ=0.000000D+00 E= 1.787042D-01
MO Center= -3.1D-01, 5.4D-01, 4.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.578377 5 C s 335 -6.554399 16 N s
43 5.911778 2 N s 159 -4.172191 6 C s
14 -3.661745 1 N s 238 2.303085 10 N px
162 1.989596 6 C pz 16 1.875498 1 N py
15 1.826590 1 N px 286 1.823382 13 C s
Vector 87 Occ=0.000000D+00 E= 1.865439D-01
MO Center= 3.0D-01, 4.2D-01, -5.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.035393 10 N s 335 -10.678430 16 N s
188 6.585388 7 N s 286 -4.991199 13 C s
282 -4.835487 13 C s 43 4.502860 2 N s
131 3.486568 5 C px 240 3.414324 10 N pz
266 3.191410 12 H s 161 3.003717 6 C py
Vector 88 Occ=0.000000D+00 E= 1.924273D-01
MO Center= 4.1D-01, 1.9D-02, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.750048 2 N s 14 -10.644300 1 N s
188 9.305986 7 N s 130 7.381793 5 C s
286 -6.084040 13 C s 238 5.868084 10 N px
237 -4.072841 10 N s 335 -3.913749 16 N s
126 3.890026 5 C s 217 -3.724416 9 H s
Vector 89 Occ=0.000000D+00 E= 2.049071D-01
MO Center= 1.1D+00, 4.1D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.911999 10 N s 159 -7.643976 6 C s
188 7.583722 7 N s 286 -6.626402 13 C s
335 -6.187690 16 N s 337 4.558485 16 N py
266 3.742496 12 H s 393 -3.630214 18 O s
288 3.536227 13 C py 364 3.336265 17 O s
Vector 90 Occ=0.000000D+00 E= 2.067186D-01
MO Center= -3.2D-01, 5.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.680660 2 N s 286 14.783134 13 C s
130 -13.936102 5 C s 159 -10.227823 6 C s
16 5.745375 1 N py 15 5.260432 1 N px
160 -3.997782 6 C px 131 3.776105 5 C px
238 3.564560 10 N px 315 -3.398919 15 H s
Vector 91 Occ=0.000000D+00 E= 2.091303D-01
MO Center= 5.3D-02, -8.1D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.354201 5 C px 159 4.340261 6 C s
337 3.577995 16 N py 289 -3.301303 13 C pz
335 3.267422 16 N s 43 3.066806 2 N s
256 -3.020282 11 H s 393 -3.010020 18 O s
188 2.981271 7 N s 286 -2.904692 13 C s
Vector 92 Occ=0.000000D+00 E= 2.219593D-01
MO Center= -2.6D-01, 1.1D+00, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.123206 16 N s 286 -8.802471 13 C s
159 -8.164949 6 C s 160 -6.225604 6 C px
188 5.133323 7 N s 207 -4.744593 8 H s
282 -4.350288 13 C s 238 -3.678405 10 N px
43 3.552535 2 N s 289 3.482873 13 C pz
Vector 93 Occ=0.000000D+00 E= 2.230930D-01
MO Center= -1.1D-01, -5.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.891216 5 C s 159 5.355527 6 C s
14 -5.321751 1 N s 133 4.900471 5 C pz
44 4.343851 2 N px 15 -4.115653 1 N px
286 -4.047814 13 C s 337 4.064301 16 N py
72 3.889286 3 O s 188 -3.536143 7 N s
Vector 94 Occ=0.000000D+00 E= 2.310210D-01
MO Center= -5.0D-01, 3.8D-01, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.946782 6 C py 237 -4.856309 10 N s
335 4.637101 16 N s 43 4.373434 2 N s
191 -4.318924 7 N pz 287 3.904920 13 C px
130 -3.342079 5 C s 17 3.238756 1 N pz
131 -3.112986 5 C px 207 -2.910204 8 H s
Vector 95 Occ=0.000000D+00 E= 2.377156D-01
MO Center= -3.8D-01, 4.3D-01, -5.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.373273 6 C s 286 -16.341384 13 C s
160 9.784719 6 C px 43 -8.591799 2 N s
335 -6.723616 16 N s 130 -6.229889 5 C s
237 5.108312 10 N s 16 -4.882598 1 N py
305 4.835355 14 H s 289 -4.691742 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.397446D-01
MO Center= 1.5D-01, -2.3D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.302174 16 N s 286 -6.160479 13 C s
132 5.844800 5 C py 238 -4.499895 10 N px
239 4.199286 10 N py 288 3.783002 13 C py
14 3.679674 1 N s 191 3.450596 7 N pz
16 -3.036632 1 N py 188 -2.971799 7 N s
Vector 97 Occ=0.000000D+00 E= 2.431685D-01
MO Center= -2.6D-01, 8.3D-02, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.537207 5 C s 159 -17.072205 6 C s
335 -10.387071 16 N s 14 -8.139434 1 N s
132 7.194695 5 C py 131 -5.537759 5 C px
162 4.629530 6 C pz 207 4.189213 8 H s
189 -3.991623 7 N px 133 3.958475 5 C pz
Vector 98 Occ=0.000000D+00 E= 2.521305D-01
MO Center= -1.6D-01, 3.0D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.542089 6 C s 130 -23.879155 5 C s
160 8.529474 6 C px 14 -7.461447 1 N s
217 -7.191491 9 H s 15 5.780779 1 N px
188 -5.499635 7 N s 155 5.205362 6 C s
132 -4.519500 5 C py 17 -4.239103 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.593979D-01
MO Center= -2.1D-01, -2.6D-01, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 11.635535 16 N s 188 -8.779773 7 N s
286 -8.722789 13 C s 190 6.756632 7 N py
238 -6.562649 10 N px 422 6.030756 19 O s
43 5.442700 2 N s 16 4.874814 1 N py
159 -3.208419 6 C s 160 -2.909660 6 C px
Vector 100 Occ=0.000000D+00 E= 2.615665D-01
MO Center= 1.4D-01, 5.0D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.756670 5 C s 286 -24.026664 13 C s
14 -10.656305 1 N s 335 9.213982 16 N s
188 9.086179 7 N s 159 7.852026 6 C s
288 5.495914 13 C py 132 5.329006 5 C py
238 -5.262506 10 N px 16 -5.005234 1 N py
Vector 101 Occ=0.000000D+00 E= 2.642213D-01
MO Center= 2.1D-01, 6.1D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 31.311773 13 C s 159 -17.723235 6 C s
288 -8.492981 13 C py 160 -8.184384 6 C px
335 -5.857695 16 N s 289 5.448091 13 C pz
337 -5.376087 16 N py 161 -5.269965 6 C py
132 -4.651555 5 C py 207 -4.661496 8 H s
Vector 102 Occ=0.000000D+00 E= 2.676790D-01
MO Center= 6.8D-01, 6.1D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 25.204770 13 C s 237 -13.913951 10 N s
14 9.005740 1 N s 159 -8.888415 6 C s
43 -6.916169 2 N s 335 6.844403 16 N s
289 5.058726 13 C pz 337 4.877820 16 N py
160 -4.692714 6 C px 16 -4.256654 1 N py
Vector 103 Occ=0.000000D+00 E= 2.797011D-01
MO Center= -3.2D-01, -1.5D-01, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.352376 5 C s 43 -7.288068 2 N s
237 -6.834310 10 N s 286 -6.093550 13 C s
14 5.754088 1 N s 335 -4.582975 16 N s
159 4.491523 6 C s 133 3.308934 5 C pz
239 3.284936 10 N py 45 -2.831754 2 N py
Vector 104 Occ=0.000000D+00 E= 2.824181D-01
MO Center= 7.7D-01, 4.1D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.463569 5 C s 237 -10.129937 10 N s
335 7.771539 16 N s 286 -5.398850 13 C s
133 4.830550 5 C pz 337 4.403801 16 N py
393 -3.703894 18 O s 161 3.535996 6 C py
289 -3.540865 13 C pz 238 -3.140366 10 N px
Vector 105 Occ=0.000000D+00 E= 2.832624D-01
MO Center= 3.1D-01, 4.6D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 20.041705 16 N s 237 -17.929601 10 N s
289 -8.654744 13 C pz 191 7.592888 7 N pz
14 -6.967149 1 N s 315 -6.862558 15 H s
130 6.726703 5 C s 160 -6.649259 6 C px
159 -6.119685 6 C s 286 5.931683 13 C s
Vector 106 Occ=0.000000D+00 E= 2.946851D-01
MO Center= 3.7D-02, 8.5D-02, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.046794 13 C s 335 -21.004820 16 N s
14 -16.099116 1 N s 237 12.885592 10 N s
239 -8.998470 10 N py 43 8.515031 2 N s
188 -7.343942 7 N s 240 4.853115 10 N pz
288 -4.769107 13 C py 336 3.696590 16 N px
Vector 107 Occ=0.000000D+00 E= 2.961995D-01
MO Center= -6.2D-01, -4.5D-01, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.547383 2 N s 130 -22.188879 5 C s
14 -16.363640 1 N s 16 9.695717 1 N py
131 8.668180 5 C px 132 -8.706928 5 C py
15 7.727075 1 N px 237 7.087357 10 N s
101 -6.705153 4 O s 44 6.639426 2 N px
Vector 108 Occ=0.000000D+00 E= 3.014258D-01
MO Center= -2.1D-01, 1.0D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -30.201611 16 N s 237 28.230795 10 N s
43 -16.690896 2 N s 159 15.482748 6 C s
286 -11.814476 13 C s 188 -9.760436 7 N s
240 8.541506 10 N pz 14 7.006912 1 N s
162 -6.786254 6 C pz 207 -6.212128 8 H s
Vector 109 Occ=0.000000D+00 E= 3.083594D-01
MO Center= 3.9D-01, 7.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.651727 7 N s 159 -16.337543 6 C s
43 -12.245888 2 N s 14 11.231392 1 N s
237 10.685070 10 N s 239 -9.175601 10 N py
337 8.062133 16 N py 130 -7.092986 5 C s
16 -5.869702 1 N py 126 -5.026147 5 C s
Vector 110 Occ=0.000000D+00 E= 3.129890D-01
MO Center= -1.6D-02, -3.3D-01, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.825533 2 N s 335 -24.469844 16 N s
14 -21.286571 1 N s 130 19.159665 5 C s
16 9.732533 1 N py 286 -8.103392 13 C s
188 -7.812780 7 N s 237 7.704542 10 N s
45 7.119072 2 N py 46 6.370784 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.161163D-01
MO Center= -2.1D-01, -9.7D-01, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.290796 2 N s 14 -14.697432 1 N s
15 11.079206 1 N px 335 -10.190985 16 N s
132 9.880418 5 C py 256 8.859885 11 H s
130 8.564415 5 C s 160 -7.737426 6 C px
131 -7.675158 5 C px 266 -6.502449 12 H s
Vector 112 Occ=0.000000D+00 E= 3.189699D-01
MO Center= 7.9D-01, 4.5D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.421307 2 N s 266 7.813350 12 H s
133 6.575247 5 C pz 289 6.022535 13 C pz
130 -5.396358 5 C s 16 4.880805 1 N py
131 4.767764 5 C px 237 -4.698756 10 N s
14 -4.498334 1 N s 336 -4.482613 16 N px
Vector 113 Occ=0.000000D+00 E= 3.227889D-01
MO Center= 2.8D-01, -8.9D-01, 2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 24.219568 16 N s 237 -17.886171 10 N s
43 17.098175 2 N s 14 -10.320078 1 N s
286 -7.321122 13 C s 188 7.086457 7 N s
45 6.475795 2 N py 336 -6.469431 16 N px
44 6.084657 2 N px 133 -6.113797 5 C pz
Vector 114 Occ=0.000000D+00 E= 3.305153D-01
MO Center= 4.0D-01, 5.3D-02, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.113041 16 N s 289 9.187924 13 C pz
237 -8.904661 10 N s 240 -7.032441 10 N pz
43 -6.631910 2 N s 315 6.637568 15 H s
130 5.403758 5 C s 131 -5.394674 5 C px
14 5.340485 1 N s 265 -4.581272 12 H s
Vector 115 Occ=0.000000D+00 E= 3.327985D-01
MO Center= 4.5D-01, -2.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.001905 16 N s 159 -14.259527 6 C s
43 12.996059 2 N s 14 -8.395695 1 N s
160 -8.294699 6 C px 237 -7.948592 10 N s
238 -6.590184 10 N px 393 -5.879173 18 O s
17 5.828442 1 N pz 289 5.734397 13 C pz
Vector 116 Occ=0.000000D+00 E= 3.393482D-01
MO Center= -4.0D-02, -4.9D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.424379 2 N s 188 -16.214336 7 N s
14 16.022376 1 N s 335 11.294251 16 N s
422 7.752390 19 O s 17 -5.792951 1 N pz
238 -5.204039 10 N px 44 -4.976465 2 N px
45 -4.888584 2 N py 338 -4.378110 16 N pz
Vector 117 Occ=0.000000D+00 E= 3.419664D-01
MO Center= -2.8D-01, 1.8D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 9.663768 19 O s 14 7.907420 1 N s
130 6.689506 5 C s 286 -6.526251 13 C s
16 5.939281 1 N py 440 -5.800408 20 H s
131 -5.180816 5 C px 424 5.197259 19 O py
191 4.736491 7 N pz 188 -4.612156 7 N s
Vector 118 Occ=0.000000D+00 E= 3.469373D-01
MO Center= 1.5D-01, 5.4D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.330642 6 C s 188 -19.225686 7 N s
335 9.305658 16 N s 286 8.597683 13 C s
130 -7.795934 5 C s 162 -6.585364 6 C pz
338 -5.791377 16 N pz 14 -5.664524 1 N s
238 -5.151418 10 N px 239 -5.049375 10 N py
Vector 119 Occ=0.000000D+00 E= 3.507353D-01
MO Center= -4.2D-01, -1.1D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.438072 2 N s 16 9.565906 1 N py
101 -7.899625 4 O s 337 6.958434 16 N py
159 -6.083335 6 C s 130 -5.860827 5 C s
393 -5.149789 18 O s 286 4.566510 13 C s
44 4.526198 2 N px 237 -4.439295 10 N s
Vector 120 Occ=0.000000D+00 E= 3.568585D-01
MO Center= -6.7D-01, -6.0D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.168152 2 N s 130 19.546480 5 C s
188 18.995235 7 N s 159 -18.517931 6 C s
237 -10.954927 10 N s 14 -8.508763 1 N s
72 -8.233114 3 O s 286 -8.091004 13 C s
126 8.004680 5 C s 17 6.924514 1 N pz
Vector 121 Occ=0.000000D+00 E= 3.640962D-01
MO Center= 7.4D-01, 8.4D-02, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.552411 5 C s 237 -11.886825 10 N s
159 -8.456743 6 C s 43 -7.804865 2 N s
14 6.972147 1 N s 364 5.961099 17 O s
393 5.716285 18 O s 15 -5.493914 1 N px
238 -5.490788 10 N px 422 5.381430 19 O s
Vector 122 Occ=0.000000D+00 E= 3.716966D-01
MO Center= 4.6D-01, 3.1D-02, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 23.830486 10 N s 335 -19.905803 16 N s
43 -17.844517 2 N s 130 14.607691 5 C s
188 -13.459223 7 N s 338 8.992582 16 N pz
336 7.354596 16 N px 159 7.061488 6 C s
240 6.268948 10 N pz 393 -5.842229 18 O s
Vector 123 Occ=0.000000D+00 E= 3.801336D-01
MO Center= 1.3D-01, 6.1D-01, -3.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.801410 7 N s 237 15.517379 10 N s
335 -13.364849 16 N s 14 -12.383190 1 N s
422 -9.820419 19 O s 282 -9.312669 13 C s
286 7.867179 13 C s 336 7.072415 16 N px
191 -6.879823 7 N pz 190 -6.776071 7 N py
Vector 124 Occ=0.000000D+00 E= 3.907077D-01
MO Center= 6.8D-02, -1.1D+00, 7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.915022 1 N s 43 -27.335957 2 N s
130 -19.680143 5 C s 16 -14.320691 1 N py
286 14.375501 13 C s 335 12.667289 16 N s
45 -11.381585 2 N py 364 -11.024230 17 O s
188 -9.637118 7 N s 15 -8.738350 1 N px
Vector 125 Occ=0.000000D+00 E= 4.038069D-01
MO Center= -3.5D-01, -7.1D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.854072 6 C s 101 -12.382175 4 O s
237 12.192770 10 N s 14 -10.943454 1 N s
43 9.969575 2 N s 335 -8.245701 16 N s
44 7.488688 2 N px 188 -7.100958 7 N s
46 -6.686234 2 N pz 239 5.680979 10 N py
Vector 126 Occ=0.000000D+00 E= 4.086846D-01
MO Center= 2.1D-01, -4.1D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.456795 2 N s 159 -17.958801 6 C s
286 15.742126 13 C s 237 11.430973 10 N s
130 -10.728656 5 C s 14 -10.391950 1 N s
17 8.088438 1 N pz 155 -7.166730 6 C s
44 6.319416 2 N px 393 6.304369 18 O s
Vector 127 Occ=0.000000D+00 E= 4.203734D-01
MO Center= 4.2D-01, -2.9D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.443966 2 N s 237 -26.735539 10 N s
335 22.683559 16 N s 14 -14.208627 1 N s
422 -10.292813 19 O s 15 8.846006 1 N px
188 8.693217 7 N s 45 8.333928 2 N py
16 7.869948 1 N py 336 -7.643781 16 N px
Vector 128 Occ=0.000000D+00 E= 4.244732D-01
MO Center= -7.6D-01, 2.4D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.835703 2 N s 14 27.954599 1 N s
422 -19.105181 19 O s 188 18.812784 7 N s
335 18.666466 16 N s 130 14.264965 5 C s
237 -13.044047 10 N s 15 -12.476550 1 N px
286 -12.514837 13 C s 16 -9.642280 1 N py
Vector 129 Occ=0.000000D+00 E= 4.375233D-01
MO Center= -1.3D-01, 1.7D-02, 6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 34.047700 16 N s 188 -29.330578 7 N s
422 21.393333 19 O s 364 -11.206218 17 O s
238 -10.906245 10 N px 72 -9.093690 3 O s
14 -8.065420 1 N s 190 8.060334 7 N py
155 7.684453 6 C s 338 -7.433329 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.547235D-01
MO Center= 4.4D-01, 9.2D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 11.592559 17 O s 393 -10.914752 18 O s
337 10.231532 16 N py 422 9.049448 19 O s
159 -8.564880 6 C s 282 7.697575 13 C s
286 7.203576 13 C s 188 -6.796331 7 N s
184 -5.243429 7 N s 335 -5.254553 16 N s
Vector 131 Occ=0.000000D+00 E= 4.691161D-01
MO Center= -4.8D-01, -5.0D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.695459 3 O s 101 -15.068168 4 O s
188 -14.160773 7 N s 335 12.099507 16 N s
422 11.393168 19 O s 44 10.402914 2 N px
237 -10.126065 10 N s 46 -9.948242 2 N pz
130 9.749060 5 C s 393 -9.661312 18 O s
Vector 132 Occ=0.000000D+00 E= 4.747923D-01
MO Center= 5.7D-01, -5.1D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 16.156937 17 O s 393 -15.656403 18 O s
337 14.856321 16 N py 101 13.812811 4 O s
72 -12.373233 3 O s 286 -9.877818 13 C s
44 -7.867603 2 N px 130 7.613489 5 C s
46 7.513867 2 N pz 288 3.157951 13 C py
Vector 133 Occ=0.000000D+00 E= 4.971972D-01
MO Center= 3.5D-02, 6.3D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.801387 16 N s 286 -13.326000 13 C s
43 7.407936 2 N s 422 7.386068 19 O s
237 -6.983572 10 N s 282 -5.924390 13 C s
364 -5.500656 17 O s 240 -5.167496 10 N pz
16 4.976972 1 N py 238 -4.626951 10 N px
Vector 134 Occ=0.000000D+00 E= 5.038841D-01
MO Center= -4.5D-01, 4.3D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.643555 6 C s 155 14.842441 6 C s
188 -9.668020 7 N s 130 -8.947965 5 C s
10 -6.152062 1 N s 132 -5.962967 5 C py
393 5.210832 18 O s 126 5.057466 5 C s
184 -4.837679 7 N s 422 4.699123 19 O s
center of mass
--------------
x = 0.07062836 y = -0.07397673 z = 0.00736355
moments of inertia (a.u.)
------------------
1928.097911832035 -632.270612267840 -391.328462947994
-632.270612267840 2320.741979612969 -119.855311481690
-391.328462947994 -119.855311481690 3452.507428460506
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.733691 -2.371572 -2.371572 4.009454
1 0 1 0 1.741895 1.782091 1.782091 -1.822287
1 0 0 1 -0.437759 0.212906 0.212906 -0.863571
2 2 0 0 -62.588499 -524.600746 -524.600746 986.612993
2 1 1 0 -8.047239 -157.998271 -157.998271 307.949304
2 1 0 1 -3.532952 -98.359015 -98.359015 193.185078
2 0 2 0 -60.723874 -428.915996 -428.915996 797.108118
2 0 1 1 -3.265098 -30.552871 -30.552871 57.840644
2 0 0 2 -55.460445 -137.159592 -137.159592 218.858739
Line search:
step= 1.00 grad=-3.8D-07 hess=-1.0D-07 energy= -768.367830 mode=accept
new step= 1.00 predicted energy= -768.367830
--------
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 N 7.0000 -0.50890554 -0.83199391 0.20437935
2 N 7.0000 -1.28241543 -1.92251906 -0.15698985
3 O 8.0000 -2.33459499 -2.09555590 0.44301097
4 O 8.0000 -0.81256138 -2.65233748 -1.02191854
5 C 6.0000 0.58658038 -0.51508860 -0.73774316
6 C 6.0000 -1.20270325 0.32294596 0.80476802
7 N 7.0000 -1.10904915 1.50564943 -0.03136841
8 H 1.0000 -2.23733649 0.04557896 0.96413807
9 H 1.0000 -0.74576923 0.56618035 1.76378648
10 N 7.0000 1.18478007 0.73794942 -0.33667541
11 H 1.0000 1.32807488 -1.30097404 -0.72361121
12 H 1.0000 0.19444429 -0.39330040 -1.74616756
13 C 6.0000 0.27678762 1.90235685 -0.24949579
14 H 1.0000 0.61170802 2.51491690 0.58093859
15 H 1.0000 0.32159713 2.48008834 -1.16771599
16 N 7.0000 2.22479056 0.67020824 0.61010190
17 O 8.0000 2.73681938 -0.41896573 0.80284523
18 O 8.0000 2.56513650 1.72834496 1.11892697
19 O 8.0000 -1.70616348 1.18531974 -1.30657355
20 H 1.0000 -2.46848708 1.77240816 -1.34998629
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 918.4440686494
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
4.0094539655 -1.8222868767 -0.8635706734
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 41354.6
Time prior to 1st pass: 41354.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3678300825 -1.69D+03 1.17D-05 4.81D-07 41545.4
d= 0,ls=0.0,diis 2 -768.3678298622 2.20D-07 4.89D-06 3.08D-06 41736.3
Total DFT energy = -768.367829862191
One electron energy = -2872.948269934506
Coulomb energy = 1282.464056028841
Exchange-Corr. energy = -96.327684605910
Nuclear repulsion energy = 918.444068649385
Numeric. integr. density = 100.000054527974
Total iterative time = 381.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028266D+01
MO Center= -1.2D+00, 3.2D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452775 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277506D+00
MO Center= 2.3D+00, 6.5D-01, 7.2D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404702 16 N s 356 0.253152 17 O s
385 0.250369 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265826D+00
MO Center= -1.4D+00, -2.0D+00, -1.9D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407425 2 N s 64 0.248440 3 O s
93 0.248541 4 O s
Vector 16 Occ=2.000000D+00 E=-1.122598D+00
MO Center= -1.4D+00, 1.2D+00, -7.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422561 19 O s 180 0.288348 7 N s
418 0.282768 19 O s
Vector 17 Occ=2.000000D+00 E=-1.096840D+00
MO Center= 2.5D+00, 6.7D-01, 8.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.352847 18 O s 356 0.349035 17 O s
389 -0.252193 18 O s 360 0.250388 17 O s
329 -0.214548 16 N py 325 -0.152048 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083752D+00
MO Center= -1.5D+00, -2.2D+00, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354843 3 O s 93 -0.346230 4 O s
68 0.255318 3 O s 97 -0.250400 4 O s
36 -0.153787 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035550D+00
MO Center= 2.1D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307655 10 N s 6 0.243896 1 N s
414 -0.187993 19 O s 122 0.163055 5 C s
233 0.152354 10 N s
Vector 20 Occ=2.000000D+00 E=-9.816867D-01
MO Center= 6.2D-02, -3.0D-01, 4.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.348693 1 N s 229 -0.292889 10 N s
Vector 21 Occ=2.000000D+00 E=-9.125142D-01
MO Center= -8.0D-01, 1.0D+00, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335457 7 N s 414 -0.258776 19 O s
418 -0.198109 19 O s 151 0.168488 6 C s
278 0.166829 13 C s 184 0.156717 7 N s
Vector 22 Occ=2.000000D+00 E=-7.920154D-01
MO Center= 7.0D-01, -9.1D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.331553 5 C s 327 -0.188062 16 N s
Vector 23 Occ=2.000000D+00 E=-7.869304D-01
MO Center= -3.8D-01, 5.1D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.309510 13 C s 151 -0.280126 6 C s
Vector 24 Occ=2.000000D+00 E=-7.150205D-01
MO Center= -1.9D-01, 5.2D-01, -7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261435 7 N s 151 -0.182649 6 C s
278 -0.176084 13 C s
Vector 25 Occ=2.000000D+00 E=-6.609928D-01
MO Center= 2.3D-02, -6.5D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207565 2 N s 229 0.187577 10 N s
6 -0.181701 1 N s 327 -0.174882 16 N s
64 -0.155705 3 O s
Vector 26 Occ=2.000000D+00 E=-6.179120D-01
MO Center= -3.6D-01, 6.4D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.150810 5 C s
Vector 27 Occ=2.000000D+00 E=-6.031219D-01
MO Center= 6.5D-01, 6.9D-02, 7.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 -0.152703 16 N px
Vector 28 Occ=2.000000D+00 E=-6.005208D-01
MO Center= 1.1D+00, 4.2D-02, 3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.211136 17 O s 389 0.203618 18 O s
356 0.196770 17 O s 327 -0.186487 16 N s
385 0.182437 18 O s 330 -0.152849 16 N pz
Vector 29 Occ=2.000000D+00 E=-5.851544D-01
MO Center= -1.1D-01, -1.1D-01, 2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.140494 1 N pz 38 0.127548 2 N pz
Vector 30 Occ=2.000000D+00 E=-5.792339D-01
MO Center= -2.9D-01, -1.1D+00, 2.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.170047 3 O s 97 0.167648 4 O s
330 0.160252 16 N pz 93 0.158035 4 O s
36 0.155717 2 N px
Vector 31 Occ=2.000000D+00 E=-5.693672D-01
MO Center= 5.8D-01, -1.3D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.150047 16 N px
Vector 32 Occ=2.000000D+00 E=-5.575485D-01
MO Center= -2.0D-01, 1.7D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.140750 2 N py 237 0.127386 10 N s
Vector 33 Occ=2.000000D+00 E=-5.418058D-01
MO Center= 5.8D-01, -4.4D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.188442 17 O s 329 0.179514 16 N py
389 -0.172417 18 O s 97 0.163571 4 O s
Vector 34 Occ=2.000000D+00 E=-5.280712D-01
MO Center= -3.6D-01, -6.4D-01, 9.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.174315 3 O s 38 0.165888 2 N pz
97 0.163782 4 O s 65 0.155481 3 O px
Vector 35 Occ=2.000000D+00 E=-5.115205D-01
MO Center= -8.4D-01, 8.0D-01, -6.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181168 19 O s 414 0.157339 19 O s
181 0.153649 7 N px
Vector 36 Occ=2.000000D+00 E=-4.874065D-01
MO Center= -5.8D-01, -1.4D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177464 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.752788D-01
MO Center= 1.2D-02, 6.6D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164789 19 O py 123 0.151575 5 C px
Vector 38 Occ=2.000000D+00 E=-4.610470D-01
MO Center= -1.6D-01, 1.3D+00, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.198419 13 C pz 313 -0.171731 15 H s
285 0.151969 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.556507D-01
MO Center= 2.1D-01, 2.8D-03, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.166375 5 C py 254 0.166471 11 H s
123 0.154386 5 C px
Vector 40 Occ=2.000000D+00 E=-4.456794D-01
MO Center= -8.2D-01, 5.5D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.209336 6 C px 205 -0.183423 8 H s
156 0.163491 6 C px
Vector 41 Occ=2.000000D+00 E=-3.743862D-01
MO Center= 5.4D-01, 6.1D-02, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.166381 17 O pz 229 0.164689 10 N s
Vector 42 Occ=2.000000D+00 E=-3.577668D-01
MO Center= 8.0D-01, -4.2D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.217494 10 N s 14 -0.173382 1 N s
386 0.168219 18 O px 357 0.163979 17 O px
390 0.152722 18 O px
Vector 43 Occ=2.000000D+00 E=-3.543981D-01
MO Center= -1.2D+00, 1.2D+00, -9.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.270120 19 O py 420 0.259079 19 O py
415 0.226754 19 O px 419 0.212594 19 O px
412 0.187312 19 O py 417 -0.179433 19 O pz
421 -0.171981 19 O pz 411 0.157215 19 O px
Vector 44 Occ=2.000000D+00 E=-3.461416D-01
MO Center= 2.4D+00, 6.3D-01, 8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.254917 18 O pz 359 0.239451 17 O pz
392 -0.230788 18 O pz 363 0.215483 17 O pz
43 0.189540 2 N s 237 -0.188276 10 N s
357 -0.186540 17 O px 384 -0.175271 18 O pz
361 -0.169323 17 O px 355 0.164311 17 O pz
Vector 45 Occ=2.000000D+00 E=-3.343490D-01
MO Center= -1.2D+00, -2.0D+00, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209146 4 O pz 67 -0.198369 3 O pz
66 0.191065 3 O py 100 0.187733 4 O pz
94 0.179177 4 O px 71 -0.176721 3 O pz
70 0.173812 3 O py 335 0.163455 16 N s
98 0.161898 4 O px 159 0.152050 6 C s
Vector 46 Occ=2.000000D+00 E=-3.321467D-01
MO Center= -1.3D-01, -5.2D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.187729 18 O px 390 0.180071 18 O px
95 -0.167173 4 O py 126 -0.150814 5 C s
Vector 47 Occ=2.000000D+00 E=-3.218431D-01
MO Center= 1.5D+00, 2.6D-01, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.184835 17 O px 357 0.182403 17 O px
359 0.168897 17 O pz 387 0.169345 18 O py
363 0.162552 17 O pz 358 0.159105 17 O py
Vector 48 Occ=2.000000D+00 E=-3.179918D-01
MO Center= -6.2D-01, -1.4D+00, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237684 4 O px 98 0.213658 4 O px
66 -0.211751 3 O py 70 -0.203804 3 O py
237 -0.187819 10 N s 90 0.165984 4 O px
232 -0.151194 10 N pz 99 0.150261 4 O py
Vector 49 Occ=2.000000D+00 E=-3.076901D-01
MO Center= -4.1D-01, -7.5D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.214486 1 N pz 13 0.179464 1 N pz
67 -0.171315 3 O pz 335 0.164063 16 N s
236 0.159476 10 N pz 237 -0.155845 10 N s
71 -0.153904 3 O pz
Vector 50 Occ=2.000000D+00 E=-2.891450D-01
MO Center= -6.5D-01, 6.3D-01, -4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.241820 7 N py 182 0.232326 7 N py
185 -0.168335 7 N px 178 0.158868 7 N py
Vector 51 Occ=0.000000D+00 E=-8.563252D-02
MO Center= 2.2D+00, 6.5D-01, 6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.478672 6 C s 334 0.343370 16 N pz
330 0.291874 16 N pz 332 -0.280078 16 N px
328 -0.235644 16 N px 363 -0.212310 17 O pz
130 -0.209267 5 C s 286 -0.210198 13 C s
392 -0.203892 18 O pz 326 0.193255 16 N pz
Vector 52 Occ=0.000000D+00 E=-7.373508D-02
MO Center= -1.3D+00, -1.9D+00, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.604776 5 C s 159 -0.512682 6 C s
43 0.423710 2 N s 237 -0.319345 10 N s
42 -0.310114 2 N pz 38 -0.267725 2 N pz
16 0.265755 1 N py 41 0.228365 2 N py
40 -0.226539 2 N px 286 0.222079 13 C s
Vector 53 Occ=0.000000D+00 E=-3.203975D-02
MO Center= -2.0D+00, 1.9D+00, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.902291 13 C s 159 2.355105 6 C s
441 -0.881330 20 H s 43 -0.787430 2 N s
315 -0.733426 15 H s 335 -0.692777 16 N s
207 -0.672704 8 H s 217 -0.550864 9 H s
305 -0.533458 14 H s 282 0.521574 13 C s
Vector 54 Occ=0.000000D+00 E=-5.026962D-03
MO Center= -4.2D-01, 1.5D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.038132 13 C s 217 -2.179426 9 H s
159 1.995275 6 C s 305 -1.495297 14 H s
256 -1.042801 11 H s 441 0.954312 20 H s
14 -0.902399 1 N s 237 -0.840064 10 N s
160 0.731488 6 C px 132 -0.720442 5 C py
Vector 55 Occ=0.000000D+00 E=-1.071392D-03
MO Center= 1.9D-01, 1.7D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.238771 6 C s 130 -3.649574 5 C s
315 3.408608 15 H s 286 -3.385451 13 C s
266 1.746526 12 H s 289 1.712069 13 C pz
217 -1.413632 9 H s 207 -1.121453 8 H s
305 -0.900550 14 H s 131 0.868274 5 C px
Vector 56 Occ=0.000000D+00 E= 8.041351D-03
MO Center= 1.8D-01, 8.9D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.015758 5 C s 286 -5.964829 13 C s
266 -2.592035 12 H s 315 1.787485 15 H s
305 1.573982 14 H s 14 -1.560303 1 N s
126 1.435469 5 C s 256 -1.425987 11 H s
239 1.104424 10 N py 207 -1.011263 8 H s
Vector 57 Occ=0.000000D+00 E= 1.734721D-02
MO Center= -1.9D+00, 7.4D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.960134 8 H s 159 -2.073071 6 C s
160 1.729257 6 C px 188 -1.625119 7 N s
217 -1.625101 9 H s 161 1.499575 6 C py
130 1.242903 5 C s 335 -0.860575 16 N s
422 0.840033 19 O s 206 0.689827 8 H s
Vector 58 Occ=0.000000D+00 E= 2.740842D-02
MO Center= 4.5D-01, 6.9D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.207772 6 C s 256 3.632599 11 H s
188 -3.117282 7 N s 217 -3.017880 9 H s
130 -2.906356 5 C s 315 -2.393247 15 H s
305 2.284966 14 H s 286 -2.251819 13 C s
266 -2.099715 12 H s 160 1.880439 6 C px
Vector 59 Occ=0.000000D+00 E= 3.197018D-02
MO Center= -3.8D-01, -1.0D-01, 2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.925248 13 C s 256 -3.668502 11 H s
207 -3.347564 8 H s 266 3.185136 12 H s
130 -2.975438 5 C s 131 2.665701 5 C px
160 -2.487961 6 C px 288 -2.308030 13 C py
132 -2.101497 5 C py 188 -2.065607 7 N s
Vector 60 Occ=0.000000D+00 E= 3.765857D-02
MO Center= 2.1D-01, 1.1D+00, -5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.551677 5 C s 305 -4.992663 14 H s
266 -4.771232 12 H s 159 -3.926716 6 C s
286 3.897971 13 C s 315 3.657537 15 H s
289 3.421099 13 C pz 256 3.031816 11 H s
132 2.654177 5 C py 237 -2.497251 10 N s
Vector 61 Occ=0.000000D+00 E= 4.100318D-02
MO Center= 8.3D-01, 1.2D+00, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.988969 6 C s 286 -4.400708 13 C s
305 2.614332 14 H s 160 2.220323 6 C px
217 -2.182074 9 H s 207 2.126777 8 H s
287 1.989513 13 C px 289 -1.996101 13 C pz
43 -1.814303 2 N s 188 1.314314 7 N s
Vector 62 Occ=0.000000D+00 E= 5.292530D-02
MO Center= -5.3D-01, -9.0D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.902474 6 C s 188 -3.812253 7 N s
286 3.230509 13 C s 162 -2.357484 6 C pz
256 -2.192631 11 H s 43 -2.043094 2 N s
160 2.005225 6 C px 14 -1.910294 1 N s
315 -1.352834 15 H s 45 -1.248477 2 N py
Vector 63 Occ=0.000000D+00 E= 6.924327D-02
MO Center= -3.8D-01, 5.7D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.434140 6 C s 130 4.607902 5 C s
266 -4.262472 12 H s 14 -3.087071 1 N s
188 -2.865266 7 N s 162 -2.496946 6 C pz
133 -2.382273 5 C pz 132 1.914929 5 C py
155 1.444139 6 C s 72 1.432762 3 O s
Vector 64 Occ=0.000000D+00 E= 7.244739D-02
MO Center= -5.5D-01, 1.5D+00, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -5.401302 13 C s 237 5.017372 10 N s
217 4.181910 9 H s 315 -3.671239 15 H s
130 -3.465881 5 C s 289 -3.403920 13 C pz
305 3.246384 14 H s 14 3.000996 1 N s
422 2.650594 19 O s 191 2.124016 7 N pz
Vector 65 Occ=0.000000D+00 E= 8.504014D-02
MO Center= -5.1D-01, 3.6D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.238967 5 C s 207 -5.122519 8 H s
160 -4.197577 6 C px 131 -3.795695 5 C px
237 -3.791682 10 N s 159 2.968337 6 C s
287 2.765901 13 C px 188 -2.730933 7 N s
256 2.234649 11 H s 315 2.123051 15 H s
Vector 66 Occ=0.000000D+00 E= 8.877893D-02
MO Center= -4.7D-01, 2.8D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.025592 5 C s 159 -12.024520 6 C s
160 -5.647112 6 C px 43 4.671712 2 N s
207 -4.364361 8 H s 133 3.655417 5 C pz
217 3.417869 9 H s 256 -2.438400 11 H s
287 -2.244274 13 C px 132 2.175366 5 C py
Vector 67 Occ=0.000000D+00 E= 9.106340D-02
MO Center= 8.4D-02, 1.1D+00, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.836839 13 C s 159 8.514615 6 C s
237 -7.082604 10 N s 188 -6.502743 7 N s
315 -6.421443 15 H s 217 -4.781828 9 H s
14 -3.762133 1 N s 289 -3.736829 13 C pz
160 3.600704 6 C px 305 3.048478 14 H s
Vector 68 Occ=0.000000D+00 E= 9.640180D-02
MO Center= 2.4D-01, -6.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.534120 5 C s 159 -8.943098 6 C s
335 -7.114772 16 N s 43 -4.943790 2 N s
131 -4.793089 5 C px 256 4.191104 11 H s
207 4.123970 8 H s 132 3.987138 5 C py
237 3.948197 10 N s 240 3.192510 10 N pz
Vector 69 Occ=0.000000D+00 E= 9.776791D-02
MO Center= 3.3D-01, 8.5D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.012176 6 C s 266 6.111748 12 H s
286 -5.820809 13 C s 188 -5.631474 7 N s
305 -4.694804 14 H s 288 4.485948 13 C py
335 3.833573 16 N s 160 3.511114 6 C px
256 -3.346049 11 H s 237 2.990416 10 N s
Vector 70 Occ=0.000000D+00 E= 1.026911D-01
MO Center= -2.6D-01, -8.0D-01, -5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.273633 1 N s 188 -5.439653 7 N s
132 4.515897 5 C py 256 4.205224 11 H s
335 -3.972991 16 N s 45 -3.803605 2 N py
44 -3.277903 2 N px 159 -3.211337 6 C s
72 -2.894023 3 O s 43 -2.500743 2 N s
Vector 71 Occ=0.000000D+00 E= 1.045494D-01
MO Center= 4.4D-01, 1.2D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.418584 13 C s 130 -17.876575 5 C s
14 6.863600 1 N s 132 -5.328500 5 C py
237 4.811803 10 N s 315 -4.522175 15 H s
239 -4.217666 10 N py 288 -3.768829 13 C py
159 -3.732547 6 C s 393 -3.392687 18 O s
Vector 72 Occ=0.000000D+00 E= 1.116577D-01
MO Center= -7.6D-01, 1.2D+00, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.962108 6 C s 286 -13.072144 13 C s
237 11.927738 10 N s 130 -10.121230 5 C s
43 -7.926412 2 N s 162 -4.795978 6 C pz
335 -4.562658 16 N s 133 -3.891515 5 C pz
14 3.776587 1 N s 16 -3.778952 1 N py
Vector 73 Occ=0.000000D+00 E= 1.143357D-01
MO Center= -1.8D-01, 7.6D-01, 9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.771439 9 H s 159 -7.269620 6 C s
14 5.990317 1 N s 43 -5.890939 2 N s
162 -5.455854 6 C pz 237 -4.384500 10 N s
266 3.965651 12 H s 131 3.730545 5 C px
130 -3.367226 5 C s 238 -3.071915 10 N px
Vector 74 Occ=0.000000D+00 E= 1.186327D-01
MO Center= 5.3D-01, 1.9D-01, 5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.676747 5 C s 286 -8.346764 13 C s
256 -5.746557 11 H s 159 -4.971897 6 C s
207 4.069217 8 H s 337 3.635437 16 N py
393 -3.471734 18 O s 305 3.134765 14 H s
133 3.072448 5 C pz 43 2.908900 2 N s
Vector 75 Occ=0.000000D+00 E= 1.209857D-01
MO Center= -5.6D-01, 8.1D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.129649 5 C s 207 -5.736946 8 H s
160 -5.246865 6 C px 188 5.137351 7 N s
217 4.223041 9 H s 256 -2.448431 11 H s
315 -2.317995 15 H s 72 -2.269315 3 O s
189 2.171360 7 N px 133 2.085134 5 C pz
Vector 76 Occ=0.000000D+00 E= 1.227922D-01
MO Center= -8.0D-02, 3.9D-01, -9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.379670 5 C s 266 -6.162867 12 H s
43 -5.711524 2 N s 159 -5.111568 6 C s
207 4.534449 8 H s 288 4.478974 13 C py
335 4.109251 16 N s 286 -3.795038 13 C s
160 3.715218 6 C px 14 3.543202 1 N s
Vector 77 Occ=0.000000D+00 E= 1.287461D-01
MO Center= -5.7D-02, 6.8D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.490136 6 C s 130 -11.864227 5 C s
289 -8.668620 13 C pz 315 -8.156497 15 H s
266 8.073256 12 H s 160 7.118833 6 C px
237 6.766681 10 N s 305 6.352876 14 H s
43 -5.649851 2 N s 286 -5.282677 13 C s
Vector 78 Occ=0.000000D+00 E= 1.304697D-01
MO Center= -8.6D-01, -4.5D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.612509 7 N s 286 -4.512692 13 C s
207 4.397941 8 H s 160 4.127695 6 C px
237 4.009280 10 N s 422 -3.619077 19 O s
335 -3.362934 16 N s 101 3.090487 4 O s
44 -2.457610 2 N px 72 -2.455331 3 O s
Vector 79 Occ=0.000000D+00 E= 1.370842D-01
MO Center= 9.4D-02, -1.6D-02, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.903508 6 C s 256 -6.289475 11 H s
305 5.135328 14 H s 188 -4.851593 7 N s
131 4.466272 5 C px 132 -4.049921 5 C py
126 3.610933 5 C s 337 -3.476478 16 N py
239 3.155474 10 N py 364 -2.901592 17 O s
Vector 80 Occ=0.000000D+00 E= 1.418814D-01
MO Center= 5.3D-01, 1.6D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.322273 13 C s 159 -9.991596 6 C s
256 -6.445514 11 H s 132 -5.160711 5 C py
289 4.642476 13 C pz 305 -4.577643 14 H s
160 -4.187875 6 C px 14 4.089119 1 N s
72 -4.011087 3 O s 364 -3.851237 17 O s
Vector 81 Occ=0.000000D+00 E= 1.519649D-01
MO Center= -3.2D-01, 4.9D-01, -2.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.669687 7 N s 14 9.172573 1 N s
159 -8.821884 6 C s 422 -7.481007 19 O s
237 -6.370957 10 N s 335 5.996782 16 N s
337 -4.873918 16 N py 266 4.619105 12 H s
364 -4.470225 17 O s 162 4.281473 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.624763D-01
MO Center= -3.1D-02, -3.2D-02, 2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.749305 2 N s 14 -10.971319 1 N s
159 -9.626338 6 C s 286 8.455803 13 C s
16 6.225468 1 N py 44 6.046281 2 N px
130 -5.177109 5 C s 101 -3.600438 4 O s
45 3.243644 2 N py 72 3.161849 3 O s
Vector 83 Occ=0.000000D+00 E= 1.665707D-01
MO Center= -3.5D-01, -6.2D-01, -8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.882909 2 N s 14 -9.559991 1 N s
46 7.354101 2 N pz 72 -6.980154 3 O s
101 6.735599 4 O s 45 6.248055 2 N py
132 -5.827260 5 C py 130 -4.534682 5 C s
16 4.162532 1 N py 289 -3.704767 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.686397D-01
MO Center= 6.3D-01, 1.2D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.433074 5 C s 159 -15.934643 6 C s
237 -11.979535 10 N s 335 10.450428 16 N s
337 7.081883 16 N py 14 6.712379 1 N s
393 -6.477700 18 O s 364 5.457660 17 O s
160 -5.332954 6 C px 336 -5.033696 16 N px
Vector 85 Occ=0.000000D+00 E= 1.770613D-01
MO Center= -8.3D-01, -4.0D-02, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.860091 13 C s 188 -11.178097 7 N s
130 -10.374789 5 C s 422 6.949229 19 O s
288 -6.294545 13 C py 155 5.885168 6 C s
190 4.774647 7 N py 159 -4.731973 6 C s
282 3.570277 13 C s 191 3.184023 7 N pz
Vector 86 Occ=0.000000D+00 E= 1.787131D-01
MO Center= -3.1D-01, 5.4D-01, 4.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.554340 5 C s 335 -6.564638 16 N s
43 5.929242 2 N s 159 -4.195848 6 C s
14 -3.672488 1 N s 238 2.303939 10 N px
162 1.998258 6 C pz 16 1.871340 1 N py
286 1.857029 13 C s 15 1.829089 1 N px
Vector 87 Occ=0.000000D+00 E= 1.865476D-01
MO Center= 3.0D-01, 4.2D-01, -6.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.028938 10 N s 335 -10.684511 16 N s
188 6.608488 7 N s 286 -4.989321 13 C s
282 -4.834386 13 C s 43 4.553690 2 N s
131 3.482538 5 C px 240 3.412880 10 N pz
266 3.187162 12 H s 161 3.005388 6 C py
Vector 88 Occ=0.000000D+00 E= 1.924115D-01
MO Center= 4.2D-01, 1.8D-02, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.809867 2 N s 14 -10.661817 1 N s
188 9.333485 7 N s 130 7.354708 5 C s
286 -6.057954 13 C s 238 5.874233 10 N px
237 -4.090600 10 N s 126 3.892343 5 C s
335 -3.897338 16 N s 217 -3.719699 9 H s
Vector 89 Occ=0.000000D+00 E= 2.049095D-01
MO Center= 1.1D+00, 4.1D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.907206 10 N s 159 -7.696752 6 C s
188 7.598394 7 N s 286 -6.561820 13 C s
335 -6.191274 16 N s 337 4.549815 16 N py
266 3.757187 12 H s 393 -3.622916 18 O s
288 3.523402 13 C py 364 3.331502 17 O s
Vector 90 Occ=0.000000D+00 E= 2.067094D-01
MO Center= -3.2D-01, 5.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.699693 2 N s 286 14.825364 13 C s
130 -13.917285 5 C s 159 -10.254763 6 C s
16 5.751426 1 N py 15 5.267162 1 N px
160 -4.015493 6 C px 131 3.772512 5 C px
238 3.551290 10 N px 315 -3.388290 15 H s
Vector 91 Occ=0.000000D+00 E= 2.091347D-01
MO Center= 5.4D-02, -8.2D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.347803 5 C px 159 4.336872 6 C s
337 3.576452 16 N py 289 -3.296592 13 C pz
335 3.281952 16 N s 43 3.051259 2 N s
256 -3.018886 11 H s 393 -3.010377 18 O s
188 2.982272 7 N s 286 -2.912379 13 C s
Vector 92 Occ=0.000000D+00 E= 2.219564D-01
MO Center= -2.6D-01, 1.1D+00, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.161937 16 N s 286 -8.777675 13 C s
159 -8.221124 6 C s 160 -6.231580 6 C px
188 5.163758 7 N s 207 -4.743077 8 H s
282 -4.359679 13 C s 238 -3.686121 10 N px
43 3.598132 2 N s 289 3.482576 13 C pz
Vector 93 Occ=0.000000D+00 E= 2.230958D-01
MO Center= -1.0D-01, -5.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.890915 5 C s 14 -5.322238 1 N s
159 5.343789 6 C s 133 4.907121 5 C pz
44 4.336683 2 N px 15 -4.099755 1 N px
286 -4.108551 13 C s 337 4.083264 16 N py
72 3.889429 3 O s 188 -3.514984 7 N s
Vector 94 Occ=0.000000D+00 E= 2.310236D-01
MO Center= -4.9D-01, 3.8D-01, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.947110 6 C py 237 -4.871589 10 N s
335 4.644713 16 N s 43 4.387179 2 N s
191 -4.320273 7 N pz 287 3.904791 13 C px
130 -3.323133 5 C s 17 3.247124 1 N pz
131 -3.119873 5 C px 207 -2.912934 8 H s
Vector 95 Occ=0.000000D+00 E= 2.377062D-01
MO Center= -3.8D-01, 4.3D-01, -7.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.380518 6 C s 286 -16.327019 13 C s
160 9.779610 6 C px 43 -8.663180 2 N s
335 -6.738343 16 N s 130 -6.234163 5 C s
237 5.124267 10 N s 16 -4.905461 1 N py
305 4.834689 14 H s 289 -4.689132 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.397490D-01
MO Center= 1.5D-01, -2.3D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.303942 16 N s 286 -6.158946 13 C s
132 5.840704 5 C py 238 -4.499803 10 N px
239 4.197452 10 N py 288 3.781507 13 C py
14 3.687588 1 N s 191 3.449983 7 N pz
16 -3.039029 1 N py 188 -2.972989 7 N s
Vector 97 Occ=0.000000D+00 E= 2.431740D-01
MO Center= -2.6D-01, 8.3D-02, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.533209 5 C s 159 -17.067972 6 C s
335 -10.400132 16 N s 14 -8.163300 1 N s
132 7.195773 5 C py 131 -5.536609 5 C px
162 4.628505 6 C pz 207 4.191478 8 H s
189 -3.992648 7 N px 133 3.958955 5 C pz
Vector 98 Occ=0.000000D+00 E= 2.521381D-01
MO Center= -1.6D-01, 3.0D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.528500 6 C s 130 -23.864165 5 C s
160 8.516814 6 C px 14 -7.369044 1 N s
217 -7.190641 9 H s 15 5.759250 1 N px
188 -5.506070 7 N s 155 5.210561 6 C s
132 -4.514525 5 C py 17 -4.250733 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.594031D-01
MO Center= -2.1D-01, -2.6D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 11.658181 16 N s 188 -8.763090 7 N s
286 -8.696852 13 C s 190 6.752710 7 N py
238 -6.569350 10 N px 422 6.018751 19 O s
43 5.403515 2 N s 16 4.855420 1 N py
159 -3.195457 6 C s 160 -2.913308 6 C px
Vector 100 Occ=0.000000D+00 E= 2.615789D-01
MO Center= 1.3D-01, 5.0D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.754198 5 C s 286 -23.967961 13 C s
14 -10.679666 1 N s 335 9.178122 16 N s
188 9.092529 7 N s 159 7.834704 6 C s
288 5.484667 13 C py 132 5.322208 5 C py
238 -5.253498 10 N px 16 -5.001645 1 N py
Vector 101 Occ=0.000000D+00 E= 2.642233D-01
MO Center= 2.2D-01, 6.0D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 31.289258 13 C s 159 -17.712773 6 C s
288 -8.487982 13 C py 160 -8.167023 6 C px
335 -5.898604 16 N s 289 5.432225 13 C pz
337 -5.389158 16 N py 161 -5.263669 6 C py
132 -4.667832 5 C py 207 -4.649608 8 H s
Vector 102 Occ=0.000000D+00 E= 2.676920D-01
MO Center= 6.8D-01, 6.2D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 25.313164 13 C s 237 -13.911073 10 N s
14 9.008076 1 N s 159 -8.976364 6 C s
43 -6.914656 2 N s 335 6.805948 16 N s
289 5.081163 13 C pz 337 4.858363 16 N py
160 -4.726474 6 C px 16 -4.252696 1 N py
Vector 103 Occ=0.000000D+00 E= 2.797004D-01
MO Center= -3.2D-01, -1.5D-01, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.348497 5 C s 43 -7.346949 2 N s
237 -6.776712 10 N s 286 -6.086177 13 C s
14 5.787925 1 N s 335 -4.640465 16 N s
159 4.510193 6 C s 133 3.301342 5 C pz
239 3.285234 10 N py 45 -2.842418 2 N py
Vector 104 Occ=0.000000D+00 E= 2.824264D-01
MO Center= 7.7D-01, 4.1D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.458752 5 C s 237 -10.114225 10 N s
335 7.737934 16 N s 286 -5.404239 13 C s
133 4.828512 5 C pz 337 4.402438 16 N py
393 -3.699250 18 O s 161 3.540096 6 C py
289 -3.527534 13 C pz 238 -3.135835 10 N px
Vector 105 Occ=0.000000D+00 E= 2.832603D-01
MO Center= 3.2D-01, 4.6D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 20.074046 16 N s 237 -17.964602 10 N s
289 -8.656746 13 C pz 191 7.583597 7 N pz
14 -6.968628 1 N s 315 -6.862032 15 H s
130 6.746514 5 C s 160 -6.649486 6 C px
159 -6.115387 6 C s 286 5.906803 13 C s
Vector 106 Occ=0.000000D+00 E= 2.946987D-01
MO Center= 4.3D-02, 1.0D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.070611 13 C s 335 -21.029050 16 N s
14 -15.784525 1 N s 237 12.802479 10 N s
239 -9.000199 10 N py 43 7.941718 2 N s
188 -7.353829 7 N s 240 4.923818 10 N pz
288 -4.766611 13 C py 155 3.662255 6 C s
Vector 107 Occ=0.000000D+00 E= 2.961999D-01
MO Center= -6.2D-01, -4.6D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.816472 2 N s 130 -22.346138 5 C s
14 -16.632923 1 N s 16 9.673431 1 N py
132 -8.751612 5 C py 131 8.629043 5 C px
15 7.773790 1 N px 237 7.004205 10 N s
101 -6.730698 4 O s 44 6.633098 2 N px
Vector 108 Occ=0.000000D+00 E= 3.013907D-01
MO Center= -2.1D-01, 1.1D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -30.109230 16 N s 237 28.315258 10 N s
43 -16.624391 2 N s 159 15.583004 6 C s
286 -11.785807 13 C s 188 -9.813306 7 N s
240 8.486737 10 N pz 14 7.015250 1 N s
162 -6.827743 6 C pz 207 -6.195374 8 H s
Vector 109 Occ=0.000000D+00 E= 3.083883D-01
MO Center= 4.0D-01, 7.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.567812 7 N s 159 -16.361033 6 C s
43 -11.855682 2 N s 14 10.929604 1 N s
237 10.718369 10 N s 239 -9.143376 10 N py
337 8.125253 16 N py 130 -6.746633 5 C s
16 -5.734143 1 N py 126 -5.024857 5 C s
Vector 110 Occ=0.000000D+00 E= 3.130239D-01
MO Center= -1.4D-02, -3.3D-01, -6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.956555 2 N s 335 -24.492725 16 N s
14 -21.415553 1 N s 130 19.234716 5 C s
16 9.790732 1 N py 286 -8.084683 13 C s
188 -7.950007 7 N s 237 7.640300 10 N s
45 7.120337 2 N py 46 6.369456 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.161062D-01
MO Center= -2.2D-01, -9.7D-01, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.423312 2 N s 14 -14.804131 1 N s
15 11.104110 1 N px 335 -10.195743 16 N s
132 9.894820 5 C py 256 8.859803 11 H s
130 8.632402 5 C s 160 -7.751615 6 C px
131 -7.684800 5 C px 266 -6.529009 12 H s
Vector 112 Occ=0.000000D+00 E= 3.189840D-01
MO Center= 7.9D-01, 4.5D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.535600 2 N s 266 7.809681 12 H s
133 6.580827 5 C pz 289 6.019202 13 C pz
130 -5.339530 5 C s 16 4.917512 1 N py
131 4.769401 5 C px 237 -4.692878 10 N s
14 -4.581552 1 N s 336 -4.472052 16 N px
Vector 113 Occ=0.000000D+00 E= 3.227644D-01
MO Center= 2.7D-01, -8.9D-01, 2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 24.233090 16 N s 237 -17.908994 10 N s
43 17.085947 2 N s 14 -10.319744 1 N s
286 -7.327325 13 C s 188 7.149873 7 N s
45 6.467044 2 N py 336 -6.474103 16 N px
44 6.106388 2 N px 133 -6.108383 5 C pz
Vector 114 Occ=0.000000D+00 E= 3.305242D-01
MO Center= 4.0D-01, 5.4D-02, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.153311 16 N s 289 9.191536 13 C pz
237 -8.911681 10 N s 240 -7.039566 10 N pz
43 -6.654528 2 N s 315 6.639267 15 H s
131 -5.392822 5 C px 14 5.353995 1 N s
130 5.375248 5 C s 265 -4.578143 12 H s
Vector 115 Occ=0.000000D+00 E= 3.327921D-01
MO Center= 4.5D-01, -2.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.897581 16 N s 159 -14.283924 6 C s
43 13.053190 2 N s 14 -8.452373 1 N s
160 -8.303379 6 C px 237 -7.900337 10 N s
238 -6.558695 10 N px 17 5.855897 1 N pz
393 -5.860175 18 O s 289 5.742356 13 C pz
Vector 116 Occ=0.000000D+00 E= 3.393173D-01
MO Center= -3.0D-02, -4.8D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.461898 2 N s 188 -16.389337 7 N s
14 16.024000 1 N s 335 11.422659 16 N s
422 7.837298 19 O s 17 -5.821453 1 N pz
238 -5.259682 10 N px 44 -4.942500 2 N px
45 -4.863178 2 N py 338 -4.397424 16 N pz
Vector 117 Occ=0.000000D+00 E= 3.419630D-01
MO Center= -2.8D-01, 1.9D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 9.654891 19 O s 14 7.857115 1 N s
130 6.682692 5 C s 286 -6.511768 13 C s
16 5.944345 1 N py 440 -5.795484 20 H s
424 5.198097 19 O py 131 -5.169129 5 C px
191 4.734923 7 N pz 188 -4.602677 7 N s
Vector 118 Occ=0.000000D+00 E= 3.469381D-01
MO Center= 1.4D-01, 5.4D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.431547 6 C s 188 -19.263864 7 N s
335 9.230879 16 N s 286 8.582474 13 C s
130 -7.782681 5 C s 162 -6.622598 6 C pz
338 -5.790424 16 N pz 14 -5.685843 1 N s
238 -5.163508 10 N px 239 -5.036375 10 N py
Vector 119 Occ=0.000000D+00 E= 3.507266D-01
MO Center= -4.1D-01, -1.1D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.574343 2 N s 16 9.650748 1 N py
101 -7.940208 4 O s 337 6.970013 16 N py
159 -5.942710 6 C s 130 -5.816762 5 C s
393 -5.158710 18 O s 237 -4.575062 10 N s
286 4.596020 13 C s 44 4.531110 2 N px
Vector 120 Occ=0.000000D+00 E= 3.567975D-01
MO Center= -6.7D-01, -6.0D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.067808 2 N s 130 19.489520 5 C s
188 18.991003 7 N s 159 -18.379258 6 C s
237 -10.978552 10 N s 14 -8.530228 1 N s
72 -8.182665 3 O s 286 -8.088234 13 C s
126 7.966340 5 C s 17 6.917495 1 N pz
Vector 121 Occ=0.000000D+00 E= 3.641089D-01
MO Center= 7.4D-01, 8.4D-02, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.579466 5 C s 237 -11.912316 10 N s
159 -8.514169 6 C s 43 -7.767390 2 N s
14 6.960423 1 N s 364 5.952875 17 O s
393 5.716571 18 O s 15 -5.486776 1 N px
238 -5.488043 10 N px 422 5.374260 19 O s
Vector 122 Occ=0.000000D+00 E= 3.716569D-01
MO Center= 4.6D-01, 3.0D-02, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 23.763871 10 N s 335 -19.822825 16 N s
43 -17.793272 2 N s 130 14.646877 5 C s
188 -13.425595 7 N s 338 9.005308 16 N pz
336 7.325998 16 N px 159 6.940742 6 C s
240 6.251639 10 N pz 393 -5.865834 18 O s
Vector 123 Occ=0.000000D+00 E= 3.801237D-01
MO Center= 1.3D-01, 6.1D-01, -4.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.761943 7 N s 237 15.569857 10 N s
335 -13.448997 16 N s 14 -12.455034 1 N s
422 -9.832127 19 O s 282 -9.303095 13 C s
286 7.871863 13 C s 336 7.095013 16 N px
191 -6.871608 7 N pz 190 -6.763398 7 N py
Vector 124 Occ=0.000000D+00 E= 3.906785D-01
MO Center= 6.6D-02, -1.1D+00, 7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.848726 1 N s 43 -27.273574 2 N s
130 -19.652835 5 C s 16 -14.328571 1 N py
286 14.329679 13 C s 335 12.696436 16 N s
45 -11.377407 2 N py 364 -11.038953 17 O s
188 -9.552775 7 N s 15 -8.724390 1 N px
Vector 125 Occ=0.000000D+00 E= 4.038285D-01
MO Center= -3.4D-01, -7.1D-01, -8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.908337 6 C s 101 -12.365853 4 O s
237 12.158826 10 N s 14 -10.944544 1 N s
43 9.921661 2 N s 335 -8.265436 16 N s
44 7.483907 2 N px 188 -7.064673 7 N s
46 -6.681658 2 N pz 239 5.699263 10 N py
Vector 126 Occ=0.000000D+00 E= 4.086454D-01
MO Center= 2.1D-01, -4.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.405939 2 N s 159 -17.851452 6 C s
286 15.778405 13 C s 237 11.424830 10 N s
130 -10.812710 5 C s 14 -10.315246 1 N s
17 8.053467 1 N pz 155 -7.160811 6 C s
44 6.312019 2 N px 393 6.309010 18 O s
Vector 127 Occ=0.000000D+00 E= 4.203423D-01
MO Center= 4.2D-01, -2.9D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.230655 2 N s 237 -26.735241 10 N s
335 22.648803 16 N s 14 -14.062124 1 N s
422 -10.323463 19 O s 15 8.833789 1 N px
188 8.682309 7 N s 45 8.280233 2 N py
16 7.818971 1 N py 336 -7.649145 16 N px
Vector 128 Occ=0.000000D+00 E= 4.245391D-01
MO Center= -7.5D-01, 2.3D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.907802 2 N s 14 27.998021 1 N s
422 -19.026498 19 O s 188 18.748912 7 N s
335 18.762643 16 N s 130 14.270604 5 C s
237 -13.047792 10 N s 15 -12.501860 1 N px
286 -12.508064 13 C s 16 -9.681964 1 N py
Vector 129 Occ=0.000000D+00 E= 4.375276D-01
MO Center= -1.4D-01, 1.5D-02, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 34.018064 16 N s 188 -29.341371 7 N s
422 21.412050 19 O s 364 -11.207300 17 O s
238 -10.891701 10 N px 72 -9.109525 3 O s
14 -8.246390 1 N s 190 8.067513 7 N py
155 7.694469 6 C s 338 -7.432521 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.547407D-01
MO Center= 4.3D-01, 9.2D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 11.585414 17 O s 393 -10.913123 18 O s
337 10.228486 16 N py 422 9.070376 19 O s
159 -8.566712 6 C s 282 7.694591 13 C s
286 7.209029 13 C s 188 -6.821641 7 N s
184 -5.240975 7 N s 335 -5.247040 16 N s
Vector 131 Occ=0.000000D+00 E= 4.691191D-01
MO Center= -4.8D-01, -5.0D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.707029 3 O s 101 -15.089393 4 O s
188 -14.141646 7 N s 335 12.095772 16 N s
422 11.382274 19 O s 44 10.420529 2 N px
237 -10.135763 10 N s 46 -9.956268 2 N pz
130 9.732112 5 C s 393 -9.641242 18 O s
Vector 132 Occ=0.000000D+00 E= 4.747924D-01
MO Center= 5.7D-01, -5.0D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 16.169004 17 O s 393 -15.669138 18 O s
337 14.868119 16 N py 101 13.791897 4 O s
72 -12.352850 3 O s 286 -9.886728 13 C s
44 -7.851945 2 N px 130 7.617421 5 C s
46 7.500391 2 N pz 288 3.159153 13 C py
Vector 133 Occ=0.000000D+00 E= 4.972066D-01
MO Center= 3.4D-02, 6.2D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.800976 16 N s 286 -13.298377 13 C s
43 7.417168 2 N s 422 7.380886 19 O s
237 -6.998918 10 N s 282 -5.919144 13 C s
364 -5.508323 17 O s 240 -5.161806 10 N pz
16 4.980609 1 N py 238 -4.623488 10 N px
Vector 134 Occ=0.000000D+00 E= 5.038776D-01
MO Center= -4.5D-01, 4.3D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.624649 6 C s 155 14.837426 6 C s
188 -9.655599 7 N s 130 -8.935377 5 C s
10 -6.154130 1 N s 132 -5.960647 5 C py
393 5.218243 18 O s 126 5.061232 5 C s
184 -4.841059 7 N s 422 4.699853 19 O s
center of mass
--------------
x = 0.07062836 y = -0.07397673 z = 0.00736355
moments of inertia (a.u.)
------------------
1928.097911832035 -632.270612267840 -391.328462947994
-632.270612267840 2320.741979612969 -119.855311481690
-391.328462947994 -119.855311481690 3452.507428460506
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.733426 -2.371440 -2.371440 4.009454
1 0 1 0 1.742615 1.782451 1.782451 -1.822287
1 0 0 1 -0.437634 0.212968 0.212968 -0.863571
2 2 0 0 -62.592645 -524.602819 -524.602819 986.612993
2 1 1 0 -8.046366 -157.997835 -157.997835 307.949304
2 1 0 1 -3.533533 -98.359305 -98.359305 193.185078
2 0 2 0 -60.725780 -428.916949 -428.916949 797.108118
2 0 1 1 -3.264702 -30.552673 -30.552673 57.840644
2 0 0 2 -55.461317 -137.160028 -137.160028 218.858739
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000092 -0.000046 0.000070
2 N -2.423414 -3.633034 -0.296668 0.000020 0.000011 -0.000032
3 O -4.411745 -3.960026 0.837169 -0.000003 -0.000014 0.000008
4 O -1.535518 -5.012191 -1.931146 -0.000018 -0.000002 -0.000009
5 C 1.108476 -0.973376 -1.394132 -0.000062 0.000007 0.000004
6 C -2.272780 0.610279 1.520791 -0.000102 0.000062 -0.000021
7 N -2.095799 2.845265 -0.059278 0.000063 -0.000032 0.000021
8 H -4.227953 0.086132 1.821957 -0.000001 0.000010 0.000000
9 H -1.409299 1.069926 3.333073 0.000009 -0.000011 -0.000003
10 N 2.238910 1.394522 -0.636224 0.000075 -0.000040 -0.000066
11 H 2.509698 -2.458484 -1.367427 0.000017 0.000000 0.000006
12 H 0.367446 -0.743230 -3.299778 -0.000001 -0.000002 0.000007
13 C 0.523053 3.594933 -0.471479 -0.000053 0.000012 -0.000006
14 H 1.155961 4.752504 1.097815 0.000006 0.000011 0.000007
15 H 0.607730 4.686687 -2.206663 0.000012 0.000008 0.000005
16 N 4.204245 1.266510 1.152925 -0.000060 0.000046 0.000021
17 O 5.171839 -0.791730 1.517157 0.000043 -0.000038 -0.000026
18 O 4.847405 3.266098 2.114465 -0.000028 0.000013 0.000034
19 O -3.224181 2.239930 -2.469066 0.000001 0.000017 -0.000031
20 H -4.664764 3.349366 -2.551104 -0.000010 -0.000014 0.000011
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.47 | 506.76 |
----------------------------------------
| WALL | 0.47 | 506.75 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -768.36782986 -2.2D-07 0.00005 0.00001 0.00054 0.00146 42315.0
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38497 0.00001
2 Stretch 1 5 1.47923 -0.00000
3 Stretch 1 6 1.47503 0.00005
4 Stretch 2 3 1.22353 0.00001
5 Stretch 2 4 1.22536 -0.00000
6 Stretch 5 10 1.44527 0.00000
7 Stretch 5 11 1.08057 0.00001
8 Stretch 5 12 1.08882 -0.00001
9 Stretch 6 7 1.45144 -0.00002
10 Stretch 6 8 1.08296 -0.00000
11 Stretch 6 9 1.08980 -0.00000
12 Stretch 7 13 1.45791 -0.00002
13 Stretch 7 19 1.44406 0.00002
14 Stretch 10 13 1.47915 0.00003
15 Stretch 10 16 1.40805 -0.00002
16 Stretch 13 14 1.08491 0.00001
17 Stretch 13 15 1.08578 0.00000
18 Stretch 16 17 1.21886 0.00005
19 Stretch 16 18 1.22245 0.00001
20 Stretch 19 20 0.96317 -0.00000
21 Bend 1 2 3 117.62555 -0.00000
22 Bend 1 2 4 116.03958 0.00001
23 Bend 1 5 10 108.39262 -0.00001
24 Bend 1 5 11 110.12379 0.00000
25 Bend 1 5 12 110.31129 0.00000
26 Bend 1 6 7 111.91245 0.00000
27 Bend 1 6 8 107.98289 0.00001
28 Bend 1 6 9 109.61705 -0.00001
29 Bend 2 1 5 114.59010 0.00000
30 Bend 2 1 6 117.38936 -0.00000
31 Bend 3 2 4 126.27446 -0.00001
32 Bend 5 1 6 116.09341 -0.00001
33 Bend 5 10 13 116.40961 0.00000
34 Bend 5 10 16 116.78216 0.00000
35 Bend 6 7 13 111.66942 0.00001
36 Bend 6 7 19 107.53437 0.00001
37 Bend 7 6 8 110.80081 -0.00000
38 Bend 7 6 9 107.33869 -0.00000
39 Bend 7 13 10 112.21761 0.00001
40 Bend 7 13 14 109.42434 -0.00000
41 Bend 7 13 15 108.09195 0.00001
42 Bend 7 19 20 103.40681 -0.00001
43 Bend 8 6 9 109.16166 0.00000
44 Bend 10 5 11 110.05378 -0.00000
45 Bend 10 5 12 108.00526 0.00000
46 Bend 10 13 14 107.46277 -0.00000
47 Bend 10 13 15 110.10191 -0.00001
48 Bend 10 16 17 117.36167 -0.00001
49 Bend 10 16 18 116.35132 -0.00000
50 Bend 11 5 12 109.91338 0.00000
51 Bend 13 7 19 108.74122 -0.00000
52 Bend 13 10 16 116.84961 -0.00001
53 Bend 14 13 15 109.52093 -0.00000
54 Bend 17 16 18 126.20726 0.00001
55 Torsion 1 5 10 13 -56.92269 0.00000
56 Torsion 1 5 10 16 87.71788 -0.00001
57 Torsion 1 6 7 13 -59.87287 0.00001
58 Torsion 1 6 7 19 59.34377 0.00001
59 Torsion 2 1 5 10 172.23328 -0.00001
60 Torsion 2 1 5 11 -67.32275 -0.00001
61 Torsion 2 1 5 12 54.17194 -0.00001
62 Torsion 2 1 6 7 -115.57871 -0.00000
63 Torsion 2 1 6 8 6.62961 0.00000
64 Torsion 2 1 6 9 125.44879 0.00000
65 Torsion 3 2 1 5 -167.49687 0.00000
66 Torsion 3 2 1 6 -26.06422 -0.00001
67 Torsion 4 2 1 5 15.15038 -0.00000
68 Torsion 4 2 1 6 156.58304 -0.00001
69 Torsion 5 1 6 7 25.28038 -0.00001
70 Torsion 5 1 6 8 147.48870 -0.00001
71 Torsion 5 1 6 9 -93.69211 -0.00001
72 Torsion 5 10 13 7 24.24288 0.00000
73 Torsion 5 10 13 14 144.57967 0.00000
74 Torsion 5 10 13 15 -96.20111 -0.00001
75 Torsion 5 10 16 17 15.48118 0.00003
76 Torsion 5 10 16 18 -167.56236 0.00002
77 Torsion 6 1 5 10 30.28475 0.00000
78 Torsion 6 1 5 11 150.72872 0.00000
79 Torsion 6 1 5 12 -87.77660 0.00000
80 Torsion 6 7 13 10 34.67632 0.00001
81 Torsion 6 7 13 14 -84.51649 0.00001
82 Torsion 6 7 13 15 156.27752 0.00001
83 Torsion 6 7 19 20 115.66435 -0.00001
84 Torsion 7 13 10 16 -120.37347 0.00001
85 Torsion 8 6 7 13 179.54430 -0.00000
86 Torsion 8 6 7 19 -61.23906 -0.00000
87 Torsion 9 6 7 13 60.43770 -0.00001
88 Torsion 9 6 7 19 179.65435 -0.00000
89 Torsion 10 13 7 19 -83.82290 -0.00000
90 Torsion 11 5 10 13 -177.41018 0.00001
91 Torsion 11 5 10 16 -32.76962 -0.00001
92 Torsion 12 5 10 13 62.59667 0.00000
93 Torsion 12 5 10 16 -152.76277 -0.00001
94 Torsion 13 7 19 20 -123.26301 -0.00000
95 Torsion 13 10 16 17 159.96474 0.00002
96 Torsion 13 10 16 18 -23.07881 0.00002
97 Torsion 14 13 7 19 156.98428 -0.00000
98 Torsion 14 13 10 16 -0.03669 0.00001
99 Torsion 15 13 7 19 37.77830 -0.00000
100 Torsion 15 13 10 16 119.18253 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -768.36782986 -2.2D-07 0.00005 0.00001 0.00054 0.00146 42315.0
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38497 0.00001
2 Stretch 1 5 1.47923 -0.00000
3 Stretch 1 6 1.47503 0.00005
4 Stretch 2 3 1.22353 0.00001
5 Stretch 2 4 1.22536 -0.00000
6 Stretch 5 10 1.44527 0.00000
7 Stretch 5 11 1.08057 0.00001
8 Stretch 5 12 1.08882 -0.00001
9 Stretch 6 7 1.45144 -0.00002
10 Stretch 6 8 1.08296 -0.00000
11 Stretch 6 9 1.08980 -0.00000
12 Stretch 7 13 1.45791 -0.00002
13 Stretch 7 19 1.44406 0.00002
14 Stretch 10 13 1.47915 0.00003
15 Stretch 10 16 1.40805 -0.00002
16 Stretch 13 14 1.08491 0.00001
17 Stretch 13 15 1.08578 0.00000
18 Stretch 16 17 1.21886 0.00005
19 Stretch 16 18 1.22245 0.00001
20 Stretch 19 20 0.96317 -0.00000
21 Bend 1 2 3 117.62555 -0.00000
22 Bend 1 2 4 116.03958 0.00001
23 Bend 1 5 10 108.39262 -0.00001
24 Bend 1 5 11 110.12379 0.00000
25 Bend 1 5 12 110.31129 0.00000
26 Bend 1 6 7 111.91245 0.00000
27 Bend 1 6 8 107.98289 0.00001
28 Bend 1 6 9 109.61705 -0.00001
29 Bend 2 1 5 114.59010 0.00000
30 Bend 2 1 6 117.38936 -0.00000
31 Bend 3 2 4 126.27446 -0.00001
32 Bend 5 1 6 116.09341 -0.00001
33 Bend 5 10 13 116.40961 0.00000
34 Bend 5 10 16 116.78216 0.00000
35 Bend 6 7 13 111.66942 0.00001
36 Bend 6 7 19 107.53437 0.00001
37 Bend 7 6 8 110.80081 -0.00000
38 Bend 7 6 9 107.33869 -0.00000
39 Bend 7 13 10 112.21761 0.00001
40 Bend 7 13 14 109.42434 -0.00000
41 Bend 7 13 15 108.09195 0.00001
42 Bend 7 19 20 103.40681 -0.00001
43 Bend 8 6 9 109.16166 0.00000
44 Bend 10 5 11 110.05378 -0.00000
45 Bend 10 5 12 108.00526 0.00000
46 Bend 10 13 14 107.46277 -0.00000
47 Bend 10 13 15 110.10191 -0.00001
48 Bend 10 16 17 117.36167 -0.00001
49 Bend 10 16 18 116.35132 -0.00000
50 Bend 11 5 12 109.91338 0.00000
51 Bend 13 7 19 108.74122 -0.00000
52 Bend 13 10 16 116.84961 -0.00001
53 Bend 14 13 15 109.52093 -0.00000
54 Bend 17 16 18 126.20726 0.00001
55 Torsion 1 5 10 13 -56.92269 0.00000
56 Torsion 1 5 10 16 87.71788 -0.00001
57 Torsion 1 6 7 13 -59.87287 0.00001
58 Torsion 1 6 7 19 59.34377 0.00001
59 Torsion 2 1 5 10 172.23328 -0.00001
60 Torsion 2 1 5 11 -67.32275 -0.00001
61 Torsion 2 1 5 12 54.17194 -0.00001
62 Torsion 2 1 6 7 -115.57871 -0.00000
63 Torsion 2 1 6 8 6.62961 0.00000
64 Torsion 2 1 6 9 125.44879 0.00000
65 Torsion 3 2 1 5 -167.49687 0.00000
66 Torsion 3 2 1 6 -26.06422 -0.00001
67 Torsion 4 2 1 5 15.15038 -0.00000
68 Torsion 4 2 1 6 156.58304 -0.00001
69 Torsion 5 1 6 7 25.28038 -0.00001
70 Torsion 5 1 6 8 147.48870 -0.00001
71 Torsion 5 1 6 9 -93.69211 -0.00001
72 Torsion 5 10 13 7 24.24288 0.00000
73 Torsion 5 10 13 14 144.57967 0.00000
74 Torsion 5 10 13 15 -96.20111 -0.00001
75 Torsion 5 10 16 17 15.48118 0.00003
76 Torsion 5 10 16 18 -167.56236 0.00002
77 Torsion 6 1 5 10 30.28475 0.00000
78 Torsion 6 1 5 11 150.72872 0.00000
79 Torsion 6 1 5 12 -87.77660 0.00000
80 Torsion 6 7 13 10 34.67632 0.00001
81 Torsion 6 7 13 14 -84.51649 0.00001
82 Torsion 6 7 13 15 156.27752 0.00001
83 Torsion 6 7 19 20 115.66435 -0.00001
84 Torsion 7 13 10 16 -120.37347 0.00001
85 Torsion 8 6 7 13 179.54430 -0.00000
86 Torsion 8 6 7 19 -61.23906 -0.00000
87 Torsion 9 6 7 13 60.43770 -0.00001
88 Torsion 9 6 7 19 179.65435 -0.00000
89 Torsion 10 13 7 19 -83.82290 -0.00000
90 Torsion 11 5 10 13 -177.41018 0.00001
91 Torsion 11 5 10 16 -32.76962 -0.00001
92 Torsion 12 5 10 13 62.59667 0.00000
93 Torsion 12 5 10 16 -152.76277 -0.00001
94 Torsion 13 7 19 20 -123.26301 -0.00000
95 Torsion 13 10 16 17 159.96474 0.00002
96 Torsion 13 10 16 18 -23.07881 0.00002
97 Torsion 14 13 7 19 156.98428 -0.00000
98 Torsion 14 13 10 16 -0.03669 0.00001
99 Torsion 15 13 7 19 37.77830 -0.00000
100 Torsion 15 13 10 16 119.18253 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -0.50890554 -0.83199391 0.20437935
2 N 7.0000 -1.28241543 -1.92251906 -0.15698985
3 O 8.0000 -2.33459499 -2.09555590 0.44301097
4 O 8.0000 -0.81256138 -2.65233748 -1.02191854
5 C 6.0000 0.58658038 -0.51508860 -0.73774316
6 C 6.0000 -1.20270325 0.32294596 0.80476802
7 N 7.0000 -1.10904915 1.50564943 -0.03136841
8 H 1.0000 -2.23733649 0.04557896 0.96413807
9 H 1.0000 -0.74576923 0.56618035 1.76378648
10 N 7.0000 1.18478007 0.73794942 -0.33667541
11 H 1.0000 1.32807488 -1.30097404 -0.72361121
12 H 1.0000 0.19444429 -0.39330040 -1.74616756
13 C 6.0000 0.27678762 1.90235685 -0.24949579
14 H 1.0000 0.61170802 2.51491690 0.58093859
15 H 1.0000 0.32159713 2.48008834 -1.16771599
16 N 7.0000 2.22479056 0.67020824 0.61010190
17 O 8.0000 2.73681938 -0.41896573 0.80284523
18 O 8.0000 2.56513650 1.72834496 1.11892697
19 O 8.0000 -1.70616348 1.18531974 -1.30657355
20 H 1.0000 -2.46848708 1.77240816 -1.34998629
Atomic Mass
-----------
N 14.003070
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 918.4440686494
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
4.0094539655 -1.8222868767 -0.8635706734
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 1.38497 -0.00522
2 Stretch 1 5 1.47923 -0.00772
3 Stretch 1 6 1.47503 -0.00114
4 Stretch 2 3 1.22353 0.00057
5 Stretch 2 4 1.22536 0.00250
6 Stretch 5 10 1.44527 -0.00226
7 Stretch 5 11 1.08057 -0.00098
8 Stretch 5 12 1.08882 0.00018
9 Stretch 6 7 1.45144 -0.00071
10 Stretch 6 8 1.08296 0.00040
11 Stretch 6 9 1.08980 0.00124
12 Stretch 7 13 1.45791 -0.01003
13 Stretch 7 19 1.44406 -0.00132
14 Stretch 10 13 1.47915 0.01323
15 Stretch 10 16 1.40805 -0.00565
16 Stretch 13 14 1.08491 -0.00020
17 Stretch 13 15 1.08578 -0.00130
18 Stretch 16 17 1.21886 0.00128
19 Stretch 16 18 1.22245 -0.00037
20 Stretch 19 20 0.96317 0.00049
21 Bend 1 2 3 117.62555 -0.33046
22 Bend 1 2 4 116.03958 0.35006
23 Bend 1 5 10 108.39262 -0.13825
24 Bend 1 5 11 110.12379 -0.12708
25 Bend 1 5 12 110.31129 0.03356
26 Bend 1 6 7 111.91245 -0.44539
27 Bend 1 6 8 107.98289 0.32072
28 Bend 1 6 9 109.61705 0.36802
29 Bend 2 1 5 114.59010 1.39511
30 Bend 2 1 6 117.38936 -0.84289
31 Bend 3 2 4 126.27446 -0.00018
32 Bend 5 1 6 116.09341 0.61400
33 Bend 5 10 13 116.40961 0.65590
34 Bend 5 10 16 116.78216 1.17887
35 Bend 6 7 13 111.66942 -0.05718
36 Bend 6 7 19 107.53437 0.76099
37 Bend 7 6 8 110.80081 0.31532
38 Bend 7 6 9 107.33869 -0.28029
39 Bend 7 13 10 112.21761 -0.53299
40 Bend 7 13 14 109.42434 -0.90986
41 Bend 7 13 15 108.09195 1.29823
42 Bend 7 19 20 103.40681 0.19270
43 Bend 8 6 9 109.16166 -0.27957
44 Bend 10 5 11 110.05378 0.48481
45 Bend 10 5 12 108.00526 0.16210
46 Bend 10 13 14 107.46277 -0.23069
47 Bend 10 13 15 110.10191 0.72409
48 Bend 10 16 17 117.36167 0.26056
49 Bend 10 16 18 116.35132 -0.51158
50 Bend 11 5 12 109.91338 -0.40014
51 Bend 13 7 19 108.74122 0.41601
52 Bend 13 10 16 116.84961 -0.30767
53 Bend 14 13 15 109.52093 -0.36203
54 Bend 17 16 18 126.20726 0.28661
55 Torsion 1 5 10 13 -56.92269 1.70496
56 Torsion 1 5 10 16 87.71788 3.86712
57 Torsion 1 6 7 13 -59.87287 -1.10652
58 Torsion 1 6 7 19 59.34377 -0.15820
59 Torsion 2 1 5 10 172.23328 6.62684
60 Torsion 2 1 5 11 -67.32275 7.05775
61 Torsion 2 1 5 12 54.17194 6.49365
62 Torsion 2 1 6 7 -115.57871 -8.13933
63 Torsion 2 1 6 8 6.62961 -7.80845
64 Torsion 2 1 6 9 125.44879 -7.75167
65 Torsion 3 2 1 5 -167.49687 -4.25845
66 Torsion 3 2 1 6 -26.06422 -2.40294
67 Torsion 4 2 1 5 15.15038 -4.65448
68 Torsion 4 2 1 6 156.58304 -2.79897
69 Torsion 5 1 6 7 25.28038 -5.96320
70 Torsion 5 1 6 8 147.48870 -5.63232
71 Torsion 5 1 6 9 -93.69211 -5.57555
72 Torsion 5 10 13 7 24.24288 -8.18951
73 Torsion 5 10 13 14 144.57967 -9.81092
74 Torsion 5 10 13 15 -96.20111 -9.97358
75 Torsion 5 10 16 17 15.48118 -3.49293
76 Torsion 5 10 16 18 -167.56236 -2.86592
77 Torsion 6 1 5 10 30.28475 5.41871
78 Torsion 6 1 5 11 150.72872 5.84962
79 Torsion 6 1 5 12 -87.77660 5.28552
80 Torsion 6 7 13 10 34.67632 7.92720
81 Torsion 6 7 13 14 -84.51649 9.19024
82 Torsion 6 7 13 15 156.27752 9.37114
83 Torsion 6 7 19 20 115.66435 -3.90431
84 Torsion 7 13 10 16 -120.37347 -10.92580
85 Torsion 8 6 7 13 179.54430 -1.43253
86 Torsion 8 6 7 19 -61.23906 -0.48421
87 Torsion 9 6 7 13 60.43770 -1.10353
88 Torsion 9 6 7 19 179.65435 -0.15522
89 Torsion 10 13 7 19 -83.82290 6.76558
90 Torsion 11 5 10 13 -177.41018 1.65444
91 Torsion 11 5 10 16 -32.76962 3.81661
92 Torsion 12 5 10 13 62.59667 1.75937
93 Torsion 12 5 10 16 -152.76277 3.92154
94 Torsion 13 7 19 20 -123.26301 -3.30327
95 Torsion 13 10 16 17 159.96474 -0.94613
96 Torsion 13 10 16 18 -23.07881 -0.31913
97 Torsion 14 13 7 19 156.98428 8.02862
98 Torsion 14 13 10 16 -0.03669 -12.54721
99 Torsion 15 13 7 19 37.77830 8.20952
100 Torsion 15 13 10 16 119.18253 -12.70987
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 N | 2.61722 | 1.38497
3 O | 2 N | 2.31214 | 1.22353
4 O | 2 N | 2.31559 | 1.22536
5 C | 1 N | 2.79533 | 1.47923
6 C | 1 N | 2.78740 | 1.47503
7 N | 6 C | 2.74283 | 1.45144
8 H | 6 C | 2.04649 | 1.08296
9 H | 6 C | 2.05943 | 1.08980
10 N | 5 C | 2.73116 | 1.44527
11 H | 5 C | 2.04198 | 1.08057
12 H | 5 C | 2.05757 | 1.08882
13 C | 7 N | 2.75505 | 1.45791
13 C | 10 N | 2.79519 | 1.47915
14 H | 13 C | 2.05018 | 1.08491
15 H | 13 C | 2.05182 | 1.08578
16 N | 10 N | 2.66082 | 1.40805
17 O | 16 N | 2.30331 | 1.21886
18 O | 16 N | 2.31010 | 1.22245
19 O | 7 N | 2.72887 | 1.44406
20 H | 19 O | 1.82013 | 0.96317
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 N | 1 N | 5 C | 114.59
2 N | 1 N | 6 C | 117.39
5 C | 1 N | 6 C | 116.09
1 N | 2 N | 3 O | 117.63
1 N | 2 N | 4 O | 116.04
3 O | 2 N | 4 O | 126.27
1 N | 5 C | 10 N | 108.39
1 N | 5 C | 11 H | 110.12
1 N | 5 C | 12 H | 110.31
10 N | 5 C | 11 H | 110.05
10 N | 5 C | 12 H | 108.01
11 H | 5 C | 12 H | 109.91
1 N | 6 C | 7 N | 111.91
1 N | 6 C | 8 H | 107.98
1 N | 6 C | 9 H | 109.62
7 N | 6 C | 8 H | 110.80
7 N | 6 C | 9 H | 107.34
8 H | 6 C | 9 H | 109.16
6 C | 7 N | 13 C | 111.67
6 C | 7 N | 19 O | 107.53
13 C | 7 N | 19 O | 108.74
5 C | 10 N | 13 C | 116.41
5 C | 10 N | 16 N | 116.78
13 C | 10 N | 16 N | 116.85
7 N | 13 C | 10 N | 112.22
7 N | 13 C | 14 H | 109.42
7 N | 13 C | 15 H | 108.09
10 N | 13 C | 14 H | 107.46
10 N | 13 C | 15 H | 110.10
14 H | 13 C | 15 H | 109.52
10 N | 16 N | 17 O | 117.36
10 N | 16 N | 18 O | 116.35
17 O | 16 N | 18 O | 126.21
7 N | 19 O | 20 H | 103.41
------------------------------------------------------------------------------
number of included internuclear angles: 34
==============================================================================
Task times cpu: 42312.0s wall: 42315.0s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 42314.2
Time prior to 1st pass: 42314.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248748
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -768.3678301415 -1.69D+03 4.97D-06 2.56D-08 42505.0
d= 0,ls=0.0,diis 2 -768.3678301163 2.51D-08 1.92D-06 1.55D-07 42695.7
Total DFT energy = -768.367830116331
One electron energy = -2872.950839544695
Coulomb energy = 1282.466461391581
Exchange-Corr. energy = -96.327520612602
Nuclear repulsion energy = 918.444068649385
Numeric. integr. density = 100.000054525360
Total iterative time = 381.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.028266D+01
MO Center= -1.2D+00, 3.2D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565314 6 C s 147 0.452775 6 C s
Vector 14 Occ=2.000000D+00 E=-1.277513D+00
MO Center= 2.3D+00, 6.5D-01, 7.2D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.404705 16 N s 356 0.253159 17 O s
385 0.250361 18 O s
Vector 15 Occ=2.000000D+00 E=-1.265828D+00
MO Center= -1.4D+00, -2.0D+00, -1.9D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.407428 2 N s 64 0.248438 3 O s
93 0.248539 4 O s
Vector 16 Occ=2.000000D+00 E=-1.122589D+00
MO Center= -1.4D+00, 1.2D+00, -7.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.422544 19 O s 180 0.288354 7 N s
418 0.282756 19 O s
Vector 17 Occ=2.000000D+00 E=-1.096846D+00
MO Center= 2.5D+00, 6.7D-01, 8.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.352847 18 O s 356 0.349034 17 O s
389 -0.252192 18 O s 360 0.250387 17 O s
329 -0.214549 16 N py 325 -0.152049 16 N py
Vector 18 Occ=2.000000D+00 E=-1.083752D+00
MO Center= -1.5D+00, -2.2D+00, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.354842 3 O s 93 -0.346227 4 O s
68 0.255318 3 O s 97 -0.250399 4 O s
36 -0.153788 2 N px
Vector 19 Occ=2.000000D+00 E=-1.035552D+00
MO Center= 2.1D-01, 1.9D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.307658 10 N s 6 0.243895 1 N s
414 -0.188006 19 O s 122 0.163057 5 C s
233 0.152355 10 N s
Vector 20 Occ=2.000000D+00 E=-9.816915D-01
MO Center= 6.2D-02, -3.0D-01, 4.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.348697 1 N s 229 -0.292886 10 N s
Vector 21 Occ=2.000000D+00 E=-9.125127D-01
MO Center= -8.0D-01, 1.0D+00, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.335448 7 N s 414 -0.258785 19 O s
418 -0.198115 19 O s 151 0.168490 6 C s
278 0.166831 13 C s 184 0.156713 7 N s
Vector 22 Occ=2.000000D+00 E=-7.920195D-01
MO Center= 7.0D-01, -9.1D-02, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.331561 5 C s 327 -0.188060 16 N s
Vector 23 Occ=2.000000D+00 E=-7.869330D-01
MO Center= -3.8D-01, 5.1D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.309517 13 C s 151 -0.280129 6 C s
Vector 24 Occ=2.000000D+00 E=-7.150218D-01
MO Center= -1.9D-01, 5.2D-01, -7.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.261438 7 N s 151 -0.182644 6 C s
278 -0.176070 13 C s
Vector 25 Occ=2.000000D+00 E=-6.609957D-01
MO Center= 2.3D-02, -6.5D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207561 2 N s 229 0.187577 10 N s
6 -0.181701 1 N s 327 -0.174880 16 N s
64 -0.155701 3 O s
Vector 26 Occ=2.000000D+00 E=-6.179113D-01
MO Center= -3.6D-01, 6.4D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.150699 5 C s
Vector 27 Occ=2.000000D+00 E=-6.031249D-01
MO Center= 6.5D-01, 7.0D-02, 7.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 -0.152743 16 N px
Vector 28 Occ=2.000000D+00 E=-6.005230D-01
MO Center= 1.1D+00, 4.1D-02, 3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.211101 17 O s 389 0.203550 18 O s
356 0.196740 17 O s 327 -0.186433 16 N s
385 0.182372 18 O s 330 -0.152883 16 N pz
Vector 29 Occ=2.000000D+00 E=-5.851569D-01
MO Center= -1.1D-01, -1.1D-01, 2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.140496 1 N pz 38 0.127555 2 N pz
Vector 30 Occ=2.000000D+00 E=-5.792365D-01
MO Center= -2.9D-01, -1.1D+00, 2.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.170058 3 O s 97 0.167668 4 O s
330 0.160252 16 N pz 93 0.158052 4 O s
36 0.155712 2 N px
Vector 31 Occ=2.000000D+00 E=-5.693710D-01
MO Center= 5.8D-01, -1.3D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.150039 16 N px
Vector 32 Occ=2.000000D+00 E=-5.575485D-01
MO Center= -2.0D-01, 1.7D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.140743 2 N py 237 0.127373 10 N s
Vector 33 Occ=2.000000D+00 E=-5.418080D-01
MO Center= 5.8D-01, -4.4D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.188436 17 O s 329 0.179519 16 N py
389 -0.172436 18 O s 97 0.163560 4 O s
Vector 34 Occ=2.000000D+00 E=-5.280723D-01
MO Center= -3.6D-01, -6.4D-01, 9.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.174334 3 O s 38 0.165899 2 N pz
97 0.163800 4 O s 65 0.155493 3 O px
Vector 35 Occ=2.000000D+00 E=-5.115167D-01
MO Center= -8.4D-01, 8.0D-01, -6.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.181148 19 O s 414 0.157322 19 O s
181 0.153646 7 N px
Vector 36 Occ=2.000000D+00 E=-4.874075D-01
MO Center= -5.8D-01, -1.4D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.177464 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.752779D-01
MO Center= 1.2D-02, 6.7D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.164785 19 O py 123 0.151578 5 C px
Vector 38 Occ=2.000000D+00 E=-4.610466D-01
MO Center= -1.6D-01, 1.3D+00, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.198394 13 C pz 313 -0.171723 15 H s
285 0.151955 13 C pz
Vector 39 Occ=2.000000D+00 E=-4.556527D-01
MO Center= 2.1D-01, 2.9D-03, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.166372 5 C py 254 0.166466 11 H s
123 0.154379 5 C px
Vector 40 Occ=2.000000D+00 E=-4.456797D-01
MO Center= -8.2D-01, 5.5D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.209339 6 C px 205 -0.183425 8 H s
156 0.163494 6 C px
Vector 41 Occ=2.000000D+00 E=-3.743880D-01
MO Center= 5.4D-01, 6.1D-02, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.166415 17 O pz 229 0.164692 10 N s
Vector 42 Occ=2.000000D+00 E=-3.577691D-01
MO Center= 8.0D-01, -4.2D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.217538 10 N s 14 -0.173430 1 N s
386 0.168225 18 O px 357 0.163988 17 O px
390 0.152726 18 O px
Vector 43 Occ=2.000000D+00 E=-3.543889D-01
MO Center= -1.2D+00, 1.2D+00, -9.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.270120 19 O py 420 0.259081 19 O py
415 0.226749 19 O px 419 0.212593 19 O px
412 0.187312 19 O py 417 -0.179428 19 O pz
421 -0.171978 19 O pz 411 0.157212 19 O px
Vector 44 Occ=2.000000D+00 E=-3.461454D-01
MO Center= 2.4D+00, 6.3D-01, 8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.254917 18 O pz 359 0.239445 17 O pz
392 -0.230788 18 O pz 363 0.215477 17 O pz
43 0.189570 2 N s 237 -0.188292 10 N s
357 -0.186539 17 O px 384 -0.175272 18 O pz
361 -0.169321 17 O px 355 0.164307 17 O pz
Vector 45 Occ=2.000000D+00 E=-3.343483D-01
MO Center= -1.2D+00, -2.0D+00, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209123 4 O pz 67 -0.198329 3 O pz
66 0.191106 3 O py 100 0.187709 4 O pz
94 0.179167 4 O px 71 -0.176684 3 O pz
70 0.173850 3 O py 335 0.163484 16 N s
98 0.161891 4 O px 159 0.152073 6 C s
Vector 46 Occ=2.000000D+00 E=-3.321473D-01
MO Center= -1.3D-01, -5.2D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.187714 18 O px 390 0.180057 18 O px
95 -0.167207 4 O py 126 -0.150827 5 C s
Vector 47 Occ=2.000000D+00 E=-3.218466D-01
MO Center= 1.5D+00, 2.6D-01, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 0.184849 17 O px 357 0.182419 17 O px
359 0.168868 17 O pz 387 0.169349 18 O py
363 0.162525 17 O pz 358 0.159102 17 O py
Vector 48 Occ=2.000000D+00 E=-3.179925D-01
MO Center= -6.2D-01, -1.4D+00, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237649 4 O px 98 0.213626 4 O px
66 -0.211777 3 O py 70 -0.203827 3 O py
237 -0.187714 10 N s 90 0.165960 4 O px
232 -0.151203 10 N pz 99 0.150227 4 O py
Vector 49 Occ=2.000000D+00 E=-3.076921D-01
MO Center= -4.1D-01, -7.5D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.214475 1 N pz 13 0.179456 1 N pz
67 -0.171340 3 O pz 335 0.164130 16 N s
236 0.159434 10 N pz 237 -0.155936 10 N s
71 -0.153924 3 O pz
Vector 50 Occ=2.000000D+00 E=-2.891449D-01
MO Center= -6.5D-01, 6.3D-01, -4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.241829 7 N py 182 0.232336 7 N py
185 -0.168339 7 N px 178 0.158875 7 N py
Vector 51 Occ=0.000000D+00 E=-8.563810D-02
MO Center= 2.2D+00, 6.5D-01, 6.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.478534 6 C s 334 0.343370 16 N pz
330 0.291875 16 N pz 332 -0.280074 16 N px
328 -0.235644 16 N px 363 -0.212309 17 O pz
130 -0.209241 5 C s 286 -0.210063 13 C s
392 -0.203895 18 O pz 326 0.193256 16 N pz
Vector 52 Occ=0.000000D+00 E=-7.373722D-02
MO Center= -1.3D+00, -1.9D+00, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.604831 5 C s 159 -0.512657 6 C s
43 0.423698 2 N s 237 -0.319310 10 N s
42 -0.310114 2 N pz 38 -0.267725 2 N pz
16 0.265740 1 N py 41 0.228363 2 N py
40 -0.226539 2 N px 286 0.221999 13 C s
Vector 53 Occ=0.000000D+00 E=-3.203850D-02
MO Center= -2.0D+00, 1.9D+00, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.902503 13 C s 159 2.356396 6 C s
441 -0.881327 20 H s 43 -0.787999 2 N s
315 -0.733649 15 H s 335 -0.692810 16 N s
207 -0.672579 8 H s 217 -0.551163 9 H s
305 -0.533383 14 H s 282 0.521936 13 C s
Vector 54 Occ=0.000000D+00 E=-5.026701D-03
MO Center= -4.2D-01, 1.5D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.037742 13 C s 217 -2.179581 9 H s
159 1.996081 6 C s 305 -1.495166 14 H s
256 -1.042864 11 H s 441 0.954326 20 H s
14 -0.902063 1 N s 237 -0.839807 10 N s
160 0.731818 6 C px 132 -0.720526 5 C py
Vector 55 Occ=0.000000D+00 E=-1.071522D-03
MO Center= 1.9D-01, 1.7D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.237478 6 C s 130 -3.649710 5 C s
315 3.408489 15 H s 286 -3.383778 13 C s
266 1.746633 12 H s 289 1.712156 13 C pz
217 -1.413290 9 H s 207 -1.121560 8 H s
305 -0.900756 14 H s 131 0.868240 5 C px
Vector 56 Occ=0.000000D+00 E= 8.040887D-03
MO Center= 1.8D-01, 8.9D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.016863 5 C s 286 -5.964810 13 C s
266 -2.592090 12 H s 315 1.788017 15 H s
305 1.573685 14 H s 14 -1.560317 1 N s
126 1.436016 5 C s 256 -1.425938 11 H s
239 1.104571 10 N py 207 -1.011664 8 H s
Vector 57 Occ=0.000000D+00 E= 1.734880D-02
MO Center= -1.9D+00, 7.4D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 3.960264 8 H s 159 -2.073170 6 C s
160 1.729296 6 C px 188 -1.624686 7 N s
217 -1.625089 9 H s 161 1.499705 6 C py
130 1.243321 5 C s 335 -0.860477 16 N s
422 0.839919 19 O s 206 0.689862 8 H s
Vector 58 Occ=0.000000D+00 E= 2.740796D-02
MO Center= 4.5D-01, 6.9D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.206597 6 C s 256 3.632281 11 H s
188 -3.118007 7 N s 217 -3.017911 9 H s
130 -2.906101 5 C s 315 -2.393162 15 H s
305 2.284589 14 H s 286 -2.249635 13 C s
266 -2.099674 12 H s 160 1.880119 6 C px
Vector 59 Occ=0.000000D+00 E= 3.196976D-02
MO Center= -3.8D-01, -1.0D-01, 2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.924306 13 C s 256 -3.668839 11 H s
207 -3.347025 8 H s 266 3.185445 12 H s
130 -2.976547 5 C s 131 2.666132 5 C px
160 -2.487224 6 C px 288 -2.307902 13 C py
132 -2.101683 5 C py 188 -2.065635 7 N s
Vector 60 Occ=0.000000D+00 E= 3.765822D-02
MO Center= 2.1D-01, 1.1D+00, -5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.552875 5 C s 305 -4.992283 14 H s
266 -4.771298 12 H s 159 -3.925950 6 C s
286 3.895881 13 C s 315 3.657651 15 H s
289 3.420985 13 C pz 256 3.031376 11 H s
132 2.654424 5 C py 237 -2.497600 10 N s
Vector 61 Occ=0.000000D+00 E= 4.100308D-02
MO Center= 8.3D-01, 1.2D+00, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.989111 6 C s 286 -4.399870 13 C s
305 2.615141 14 H s 160 2.220750 6 C px
217 -2.182420 9 H s 207 2.127265 8 H s
287 1.989430 13 C px 289 -1.996801 13 C pz
43 -1.814759 2 N s 188 1.313828 7 N s
Vector 62 Occ=0.000000D+00 E= 5.292491D-02
MO Center= -5.3D-01, -9.0D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.903521 6 C s 188 -3.813647 7 N s
286 3.232487 13 C s 162 -2.357515 6 C pz
256 -2.192797 11 H s 43 -2.042422 2 N s
160 2.005553 6 C px 14 -1.910744 1 N s
315 -1.352866 15 H s 45 -1.248306 2 N py
Vector 63 Occ=0.000000D+00 E= 6.924180D-02
MO Center= -3.8D-01, 5.7D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.433978 6 C s 130 4.607231 5 C s
266 -4.262493 12 H s 14 -3.086167 1 N s
188 -2.866765 7 N s 162 -2.497351 6 C pz
133 -2.382444 5 C pz 132 1.915090 5 C py
155 1.444521 6 C s 72 1.433132 3 O s
Vector 64 Occ=0.000000D+00 E= 7.244749D-02
MO Center= -5.5D-01, 1.5D+00, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -5.400362 13 C s 237 5.017593 10 N s
217 4.181470 9 H s 315 -3.670691 15 H s
130 -3.468147 5 C s 289 -3.403652 13 C pz
305 3.246873 14 H s 14 3.001574 1 N s
422 2.651259 19 O s 191 2.124527 7 N pz
Vector 65 Occ=0.000000D+00 E= 8.503930D-02
MO Center= -5.1D-01, 3.6D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.241876 5 C s 207 -5.122667 8 H s
160 -4.197804 6 C px 131 -3.796037 5 C px
237 -3.792870 10 N s 159 2.967795 6 C s
287 2.765600 13 C px 188 -2.731498 7 N s
256 2.234761 11 H s 315 2.122836 15 H s
Vector 66 Occ=0.000000D+00 E= 8.877822D-02
MO Center= -4.7D-01, 2.8D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.027341 5 C s 159 -12.028956 6 C s
160 -5.649007 6 C px 43 4.674799 2 N s
207 -4.365311 8 H s 133 3.655161 5 C pz
217 3.420411 9 H s 256 -2.437445 11 H s
287 -2.244342 13 C px 132 2.176677 5 C py
Vector 67 Occ=0.000000D+00 E= 9.106174D-02
MO Center= 8.3D-02, 1.1D+00, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.836715 13 C s 159 8.513897 6 C s
237 -7.081148 10 N s 188 -6.506747 7 N s
315 -6.422780 15 H s 217 -4.780942 9 H s
14 -3.762806 1 N s 289 -3.737767 13 C pz
160 3.599265 6 C px 305 3.048629 14 H s
Vector 68 Occ=0.000000D+00 E= 9.640153D-02
MO Center= 2.4D-01, -6.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.537545 5 C s 159 -8.941324 6 C s
335 -7.111510 16 N s 43 -4.938849 2 N s
131 -4.792704 5 C px 256 4.189959 11 H s
207 4.123590 8 H s 132 3.987611 5 C py
237 3.945840 10 N s 240 3.191618 10 N pz
Vector 69 Occ=0.000000D+00 E= 9.776593D-02
MO Center= 3.3D-01, 8.5D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.012311 6 C s 266 6.113110 12 H s
286 -5.818032 13 C s 188 -5.633241 7 N s
305 -4.695717 14 H s 288 4.485707 13 C py
335 3.835916 16 N s 160 3.510534 6 C px
256 -3.347367 11 H s 237 2.991289 10 N s
Vector 70 Occ=0.000000D+00 E= 1.026912D-01
MO Center= -2.6D-01, -8.0D-01, -5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.270385 1 N s 188 -5.437304 7 N s
132 4.516192 5 C py 256 4.205504 11 H s
335 -3.972529 16 N s 45 -3.802458 2 N py
44 -3.277833 2 N px 159 -3.211679 6 C s
72 -2.894927 3 O s 43 -2.496667 2 N s
Vector 71 Occ=0.000000D+00 E= 1.045493D-01
MO Center= 4.4D-01, 1.2D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.415247 13 C s 130 -17.880163 5 C s
14 6.861220 1 N s 132 -5.327987 5 C py
237 4.817694 10 N s 315 -4.523003 15 H s
239 -4.217730 10 N py 288 -3.769300 13 C py
159 -3.727792 6 C s 393 -3.392044 18 O s
Vector 72 Occ=0.000000D+00 E= 1.116578D-01
MO Center= -7.6D-01, 1.2D+00, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.961304 6 C s 286 -13.069936 13 C s
237 11.925279 10 N s 130 -10.119104 5 C s
43 -7.927608 2 N s 162 -4.795185 6 C pz
335 -4.561699 16 N s 133 -3.891250 5 C pz
14 3.778083 1 N s 16 -3.778624 1 N py
Vector 73 Occ=0.000000D+00 E= 1.143360D-01
MO Center= -1.8D-01, 7.6D-01, 9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.771161 9 H s 159 -7.266356 6 C s
14 5.989601 1 N s 43 -5.889646 2 N s
162 -5.456271 6 C pz 237 -4.381839 10 N s
266 3.965358 12 H s 131 3.730909 5 C px
130 -3.368612 5 C s 238 -3.071499 10 N px
Vector 74 Occ=0.000000D+00 E= 1.186323D-01
MO Center= 5.3D-01, 1.9D-01, 5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.683113 5 C s 286 -8.345247 13 C s
256 -5.747404 11 H s 159 -4.973444 6 C s
207 4.065196 8 H s 337 3.635604 16 N py
393 -3.472690 18 O s 305 3.134217 14 H s
133 3.073106 5 C pz 43 2.911768 2 N s
Vector 75 Occ=0.000000D+00 E= 1.209853D-01
MO Center= -5.6D-01, 8.1D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.130866 5 C s 207 -5.737629 8 H s
160 -5.247124 6 C px 188 5.137630 7 N s
217 4.224787 9 H s 256 -2.445647 11 H s
315 -2.319293 15 H s 72 -2.268540 3 O s
189 2.171306 7 N px 133 2.082143 5 C pz
Vector 76 Occ=0.000000D+00 E= 1.227903D-01
MO Center= -8.0D-02, 3.9D-01, -9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.377745 5 C s 266 -6.163048 12 H s
43 -5.713515 2 N s 159 -5.113007 6 C s
207 4.537692 8 H s 288 4.478621 13 C py
335 4.112342 16 N s 286 -3.796832 13 C s
160 3.717938 6 C px 14 3.545371 1 N s
Vector 77 Occ=0.000000D+00 E= 1.287435D-01
MO Center= -5.7D-02, 6.8D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.488123 6 C s 130 -11.864682 5 C s
289 -8.668651 13 C pz 315 -8.156668 15 H s
266 8.074005 12 H s 160 7.118153 6 C px
237 6.764419 10 N s 305 6.352910 14 H s
43 -5.648506 2 N s 286 -5.278705 13 C s
Vector 78 Occ=0.000000D+00 E= 1.304686D-01
MO Center= -8.6D-01, -4.5D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.612907 7 N s 286 -4.512092 13 C s
207 4.397844 8 H s 160 4.127718 6 C px
237 4.010173 10 N s 422 -3.619724 19 O s
335 -3.363871 16 N s 101 3.091109 4 O s
44 -2.458571 2 N px 72 -2.456019 3 O s
Vector 79 Occ=0.000000D+00 E= 1.370841D-01
MO Center= 9.4D-02, -1.6D-02, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.901350 6 C s 256 -6.290273 11 H s
305 5.134561 14 H s 188 -4.852239 7 N s
131 4.466778 5 C px 132 -4.050649 5 C py
126 3.611163 5 C s 337 -3.476155 16 N py
239 3.155237 10 N py 364 -2.901362 17 O s
Vector 80 Occ=0.000000D+00 E= 1.418825D-01
MO Center= 5.3D-01, 1.6D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.320734 13 C s 159 -9.991459 6 C s
256 -6.444731 11 H s 132 -5.159769 5 C py
289 4.642974 13 C pz 305 -4.578502 14 H s
160 -4.187496 6 C px 14 4.088583 1 N s
72 -4.010687 3 O s 364 -3.851084 17 O s
Vector 81 Occ=0.000000D+00 E= 1.519640D-01
MO Center= -3.2D-01, 4.9D-01, -2.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.670291 7 N s 14 9.181883 1 N s
159 -8.818738 6 C s 422 -7.481299 19 O s
237 -6.369925 10 N s 335 5.998267 16 N s
337 -4.873667 16 N py 266 4.618204 12 H s
364 -4.470029 17 O s 162 4.281311 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.624746D-01
MO Center= -3.1D-02, -3.2D-02, 2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.748849 2 N s 14 -10.970957 1 N s
159 -9.625197 6 C s 286 8.454384 13 C s
16 6.224455 1 N py 44 6.047823 2 N px
130 -5.179920 5 C s 101 -3.602682 4 O s
45 3.242826 2 N py 72 3.163671 3 O s
Vector 83 Occ=0.000000D+00 E= 1.665710D-01
MO Center= -3.5D-01, -6.2D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.879600 2 N s 14 -9.559384 1 N s
46 7.352411 2 N pz 72 -6.977201 3 O s
101 6.733796 4 O s 45 6.247219 2 N py
132 -5.829205 5 C py 130 -4.541898 5 C s
16 4.161292 1 N py 289 -3.705728 13 C pz
Vector 84 Occ=0.000000D+00 E= 1.686396D-01
MO Center= 6.3D-01, 1.2D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.434974 5 C s 159 -15.934057 6 C s
237 -11.979397 10 N s 335 10.451462 16 N s
337 7.081750 16 N py 14 6.704573 1 N s
393 -6.477472 18 O s 364 5.457418 17 O s
160 -5.331746 6 C px 336 -5.033458 16 N px
Vector 85 Occ=0.000000D+00 E= 1.770628D-01
MO Center= -8.3D-01, -4.0D-02, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.856656 13 C s 188 -11.173799 7 N s
130 -10.369709 5 C s 422 6.947461 19 O s
288 -6.293648 13 C py 155 5.885124 6 C s
190 4.774214 7 N py 159 -4.734484 6 C s
282 3.568466 13 C s 191 3.182392 7 N pz
Vector 86 Occ=0.000000D+00 E= 1.787112D-01
MO Center= -3.1D-01, 5.4D-01, 4.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.557759 5 C s 335 -6.565086 16 N s
43 5.930973 2 N s 159 -4.194877 6 C s
14 -3.673263 1 N s 238 2.304027 10 N px
162 1.998030 6 C pz 16 1.872363 1 N py
286 1.851595 13 C s 15 1.829293 1 N px
Vector 87 Occ=0.000000D+00 E= 1.865459D-01
MO Center= 3.0D-01, 4.2D-01, -6.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.029940 10 N s 335 -10.684720 16 N s
188 6.610395 7 N s 286 -4.988369 13 C s
282 -4.834896 13 C s 43 4.556139 2 N s
131 3.482907 5 C px 240 3.413248 10 N pz
266 3.187358 12 H s 161 3.005269 6 C py
Vector 88 Occ=0.000000D+00 E= 1.924129D-01
MO Center= 4.1D-01, 1.8D-02, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.801913 2 N s 14 -10.659473 1 N s
188 9.331614 7 N s 130 7.361397 5 C s
286 -6.060698 13 C s 238 5.873907 10 N px
237 -4.087023 10 N s 126 3.893000 5 C s
335 -3.900782 16 N s 217 -3.719721 9 H s
Vector 89 Occ=0.000000D+00 E= 2.049074D-01
MO Center= 1.1D+00, 4.1D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.906870 10 N s 159 -7.704744 6 C s
188 7.601124 7 N s 286 -6.553942 13 C s
335 -6.192640 16 N s 337 4.548041 16 N py
266 3.758178 12 H s 393 -3.621615 18 O s
288 3.521546 13 C py 364 3.330600 17 O s
Vector 90 Occ=0.000000D+00 E= 2.067083D-01
MO Center= -3.2D-01, 5.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.696863 2 N s 286 14.826035 13 C s
130 -13.916493 5 C s 159 -10.248000 6 C s
16 5.751081 1 N py 15 5.266745 1 N px
160 -4.014357 6 C px 131 3.771154 5 C px
238 3.552016 10 N px 315 -3.386609 15 H s
Vector 91 Occ=0.000000D+00 E= 2.091342D-01
MO Center= 5.4D-02, -8.2D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.348705 5 C px 159 4.335126 6 C s
337 3.576556 16 N py 289 -3.297062 13 C pz
335 3.278849 16 N s 43 3.051988 2 N s
256 -3.019281 11 H s 393 -3.010294 18 O s
188 2.981159 7 N s 286 -2.908808 13 C s
Vector 92 Occ=0.000000D+00 E= 2.219547D-01
MO Center= -2.6D-01, 1.1D+00, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.163083 16 N s 286 -8.774766 13 C s
159 -8.235373 6 C s 160 -6.233784 6 C px
188 5.167608 7 N s 207 -4.742942 8 H s
282 -4.362506 13 C s 238 -3.686908 10 N px
43 3.601883 2 N s 289 3.482867 13 C pz
Vector 93 Occ=0.000000D+00 E= 2.230937D-01
MO Center= -1.0D-01, -5.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.889322 5 C s 14 -5.327022 1 N s
159 5.343609 6 C s 133 4.908156 5 C pz
44 4.336331 2 N px 286 -4.117344 13 C s
15 -4.096142 1 N px 337 4.086402 16 N py
72 3.888883 3 O s 188 -3.513076 7 N s
Vector 94 Occ=0.000000D+00 E= 2.310235D-01
MO Center= -4.9D-01, 3.8D-01, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.946886 6 C py 237 -4.872653 10 N s
335 4.642812 16 N s 43 4.384701 2 N s
191 -4.319657 7 N pz 287 3.903657 13 C px
130 -3.312266 5 C s 17 3.248867 1 N pz
131 -3.121863 5 C px 207 -2.913939 8 H s
Vector 95 Occ=0.000000D+00 E= 2.377108D-01
MO Center= -3.8D-01, 4.3D-01, -7.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.374585 6 C s 286 -16.310186 13 C s
160 9.775299 6 C px 43 -8.660786 2 N s
335 -6.732862 16 N s 130 -6.242478 5 C s
237 5.116483 10 N s 16 -4.903148 1 N py
305 4.833829 14 H s 289 -4.687268 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.397480D-01
MO Center= 1.5D-01, -2.3D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 7.297857 16 N s 286 -6.166829 13 C s
132 5.844320 5 C py 238 -4.499847 10 N px
239 4.199274 10 N py 288 3.782505 13 C py
14 3.684381 1 N s 191 3.450669 7 N pz
16 -3.040421 1 N py 188 -2.974016 7 N s
Vector 97 Occ=0.000000D+00 E= 2.431718D-01
MO Center= -2.6D-01, 8.3D-02, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.539273 5 C s 159 -17.065866 6 C s
335 -10.396524 16 N s 14 -8.172839 1 N s
132 7.195959 5 C py 131 -5.536229 5 C px
162 4.627828 6 C pz 207 4.192863 8 H s
189 -3.991298 7 N px 133 3.959692 5 C pz
Vector 98 Occ=0.000000D+00 E= 2.521368D-01
MO Center= -1.6D-01, 3.0D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.520064 6 C s 130 -23.872320 5 C s
160 8.514159 6 C px 14 -7.355059 1 N s
217 -7.190378 9 H s 15 5.758283 1 N px
188 -5.513723 7 N s 155 5.210487 6 C s
132 -4.517486 5 C py 17 -4.252033 1 N pz
Vector 99 Occ=0.000000D+00 E= 2.594012D-01
MO Center= -2.1D-01, -2.6D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 11.654444 16 N s 188 -8.767560 7 N s
286 -8.689511 13 C s 190 6.753174 7 N py
238 -6.567996 10 N px 422 6.018933 19 O s
43 5.409216 2 N s 16 4.857396 1 N py
159 -3.183511 6 C s 160 -2.911380 6 C px
Vector 100 Occ=0.000000D+00 E= 2.615766D-01
MO Center= 1.3D-01, 5.0D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.750751 5 C s 286 -23.929024 13 C s
14 -10.663320 1 N s 335 9.192095 16 N s
188 9.084780 7 N s 159 7.825775 6 C s
288 5.475006 13 C py 132 5.317049 5 C py
238 -5.256701 10 N px 16 -5.007742 1 N py
Vector 101 Occ=0.000000D+00 E= 2.642269D-01
MO Center= 2.2D-01, 6.0D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 31.281998 13 C s 159 -17.723558 6 C s
288 -8.488295 13 C py 160 -8.166580 6 C px
335 -5.921415 16 N s 289 5.428479 13 C pz
337 -5.394326 16 N py 161 -5.261976 6 C py
132 -4.671247 5 C py 207 -4.647324 8 H s
Vector 102 Occ=0.000000D+00 E= 2.676944D-01
MO Center= 6.8D-01, 6.2D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 25.358777 13 C s 237 -13.913082 10 N s
14 9.010268 1 N s 159 -9.009050 6 C s
43 -6.903960 2 N s 335 6.791076 16 N s
289 5.087924 13 C pz 337 4.852628 16 N py
160 -4.738169 6 C px 16 -4.245489 1 N py
Vector 103 Occ=0.000000D+00 E= 2.796999D-01
MO Center= -3.2D-01, -1.5D-01, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.352420 5 C s 43 -7.340538 2 N s
237 -6.796805 10 N s 286 -6.088841 13 C s
14 5.782774 1 N s 335 -4.616641 16 N s
159 4.505149 6 C s 133 3.304514 5 C pz
239 3.284602 10 N py 45 -2.841529 2 N py
Vector 104 Occ=0.000000D+00 E= 2.824244D-01
MO Center= 7.7D-01, 4.1D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.467181 5 C s 237 -10.141728 10 N s
335 7.770504 16 N s 286 -5.394481 13 C s
133 4.833837 5 C pz 337 4.405038 16 N py
393 -3.704211 18 O s 161 3.535271 6 C py
289 -3.539127 13 C pz 238 -3.140284 10 N px
Vector 105 Occ=0.000000D+00 E= 2.832606D-01
MO Center= 3.1D-01, 4.6D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 20.057399 16 N s 237 -17.942047 10 N s
289 -8.651694 13 C pz 191 7.589848 7 N pz
14 -6.969076 1 N s 315 -6.859752 15 H s
130 6.722398 5 C s 160 -6.648054 6 C px
159 -6.118220 6 C s 286 5.924491 13 C s
Vector 106 Occ=0.000000D+00 E= 2.946957D-01
MO Center= 4.2D-02, 9.7D-02, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 22.063506 13 C s 335 -21.023486 16 N s
14 -15.851811 1 N s 237 12.824615 10 N s
239 -9.001799 10 N py 43 8.066072 2 N s
188 -7.346960 7 N s 240 4.907906 10 N pz
288 -4.767527 13 C py 155 3.661948 6 C s
Vector 107 Occ=0.000000D+00 E= 2.962031D-01
MO Center= -6.2D-01, -4.6D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.752079 2 N s 130 -22.322503 5 C s
14 -16.565632 1 N s 16 9.675101 1 N py
132 -8.742942 5 C py 131 8.637555 5 C px
15 7.765093 1 N px 237 7.018199 10 N s
101 -6.721348 4 O s 44 6.628651 2 N px
Vector 108 Occ=0.000000D+00 E= 3.013966D-01
MO Center= -2.1D-01, 1.1D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -30.114334 16 N s 237 28.295457 10 N s
43 -16.644986 2 N s 159 15.571560 6 C s
286 -11.788768 13 C s 188 -9.814980 7 N s
240 8.492967 10 N pz 14 7.022979 1 N s
162 -6.822323 6 C pz 207 -6.198055 8 H s
Vector 109 Occ=0.000000D+00 E= 3.083845D-01
MO Center= 4.0D-01, 7.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.580691 7 N s 159 -16.365507 6 C s
43 -11.867466 2 N s 14 10.936549 1 N s
237 10.713111 10 N s 239 -9.144408 10 N py
337 8.121227 16 N py 130 -6.756457 5 C s
16 -5.740465 1 N py 126 -5.024665 5 C s
Vector 110 Occ=0.000000D+00 E= 3.130206D-01
MO Center= -1.5D-02, -3.3D-01, -6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.960511 2 N s 335 -24.490976 16 N s
14 -21.418325 1 N s 130 19.238514 5 C s
16 9.789975 1 N py 286 -8.093425 13 C s
188 -7.943334 7 N s 237 7.643115 10 N s
45 7.122446 2 N py 46 6.371737 2 N pz
Vector 111 Occ=0.000000D+00 E= 3.161033D-01
MO Center= -2.2D-01, -9.7D-01, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.418294 2 N s 14 -14.801013 1 N s
15 11.103046 1 N px 335 -10.181886 16 N s
132 9.892362 5 C py 256 8.858463 11 H s
130 8.625897 5 C s 160 -7.752751 6 C px
131 -7.683210 5 C px 266 -6.528118 12 H s
Vector 112 Occ=0.000000D+00 E= 3.189824D-01
MO Center= 7.9D-01, 4.5D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.528989 2 N s 266 7.811064 12 H s
133 6.581439 5 C pz 289 6.019767 13 C pz
130 -5.343581 5 C s 16 4.915339 1 N py
131 4.770384 5 C px 237 -4.690063 10 N s
14 -4.576932 1 N s 336 -4.471091 16 N px
Vector 113 Occ=0.000000D+00 E= 3.227682D-01
MO Center= 2.7D-01, -8.9D-01, 2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 24.234876 16 N s 237 -17.908081 10 N s
43 17.092502 2 N s 14 -10.323473 1 N s
286 -7.328981 13 C s 188 7.142994 7 N s
45 6.469015 2 N py 336 -6.474171 16 N px
44 6.104375 2 N px 133 -6.107439 5 C pz
Vector 114 Occ=0.000000D+00 E= 3.305229D-01
MO Center= 4.0D-01, 5.4D-02, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 10.142521 16 N s 289 9.189050 13 C pz
237 -8.906941 10 N s 240 -7.036235 10 N pz
43 -6.656586 2 N s 315 6.637797 15 H s
131 -5.393461 5 C px 14 5.354559 1 N s
130 5.376519 5 C s 265 -4.578624 12 H s
Vector 115 Occ=0.000000D+00 E= 3.327893D-01
MO Center= 4.5D-01, -2.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 17.911681 16 N s 159 -14.292279 6 C s
43 13.052307 2 N s 14 -8.451036 1 N s
160 -8.304959 6 C px 237 -7.911026 10 N s
238 -6.560929 10 N px 17 5.858580 1 N pz
393 -5.862598 18 O s 289 5.747941 13 C pz
Vector 116 Occ=0.000000D+00 E= 3.393174D-01
MO Center= -3.0D-02, -4.8D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.461623 2 N s 188 -16.389638 7 N s
14 16.022244 1 N s 335 11.422868 16 N s
422 7.832764 19 O s 17 -5.819294 1 N pz
238 -5.260481 10 N px 44 -4.942178 2 N px
45 -4.863063 2 N py 338 -4.399278 16 N pz
Vector 117 Occ=0.000000D+00 E= 3.419645D-01
MO Center= -2.8D-01, 1.9D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 9.656401 19 O s 14 7.861583 1 N s
130 6.677841 5 C s 286 -6.508757 13 C s
16 5.944526 1 N py 440 -5.795725 20 H s
424 5.198320 19 O py 131 -5.171253 5 C px
191 4.735973 7 N pz 188 -4.609894 7 N s
Vector 118 Occ=0.000000D+00 E= 3.469335D-01
MO Center= 1.4D-01, 5.4D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.433187 6 C s 188 -19.273145 7 N s
335 9.231589 16 N s 286 8.594351 13 C s
130 -7.802269 5 C s 162 -6.621461 6 C pz
338 -5.788534 16 N pz 14 -5.684141 1 N s
238 -5.162740 10 N px 239 -5.044792 10 N py
Vector 119 Occ=0.000000D+00 E= 3.507259D-01
MO Center= -4.1D-01, -1.1D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.564021 2 N s 16 9.643960 1 N py
101 -7.937356 4 O s 337 6.969282 16 N py
159 -5.955151 6 C s 130 -5.810961 5 C s
393 -5.159294 18 O s 286 4.589707 13 C s
237 -4.566430 10 N s 44 4.528849 2 N px
Vector 120 Occ=0.000000D+00 E= 3.567912D-01
MO Center= -6.7D-01, -6.0D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.064462 2 N s 130 19.500805 5 C s
188 18.976744 7 N s 159 -18.366511 6 C s
237 -10.981353 10 N s 14 -8.533236 1 N s
72 -8.183394 3 O s 286 -8.088321 13 C s
126 7.968815 5 C s 17 6.917999 1 N pz
Vector 121 Occ=0.000000D+00 E= 3.641089D-01
MO Center= 7.4D-01, 8.5D-02, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.559321 5 C s 237 -11.916437 10 N s
159 -8.496284 6 C s 43 -7.775976 2 N s
14 6.961648 1 N s 364 5.952479 17 O s
393 5.722191 18 O s 15 -5.490286 1 N px
238 -5.495117 10 N px 422 5.378410 19 O s
Vector 122 Occ=0.000000D+00 E= 3.716628D-01
MO Center= 4.6D-01, 2.9D-02, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 23.753584 10 N s 335 -19.826488 16 N s
43 -17.802460 2 N s 130 14.656030 5 C s
188 -13.433162 7 N s 338 9.000981 16 N pz
336 7.322817 16 N px 159 6.936519 6 C s
240 6.249567 10 N pz 393 -5.859226 18 O s
Vector 123 Occ=0.000000D+00 E= 3.801254D-01
MO Center= 1.3D-01, 6.1D-01, -4.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.749114 7 N s 237 15.582598 10 N s
335 -13.453592 16 N s 14 -12.447953 1 N s
422 -9.827257 19 O s 282 -9.299758 13 C s
286 7.879107 13 C s 336 7.098081 16 N px
191 -6.869157 7 N pz 190 -6.760595 7 N py
Vector 124 Occ=0.000000D+00 E= 3.906761D-01
MO Center= 6.6D-02, -1.1D+00, 7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.857852 1 N s 43 -27.277318 2 N s
130 -19.648640 5 C s 16 -14.328016 1 N py
286 14.331381 13 C s 335 12.699202 16 N s
45 -11.378182 2 N py 364 -11.038843 17 O s
188 -9.551809 7 N s 15 -8.724570 1 N px
Vector 125 Occ=0.000000D+00 E= 4.038291D-01
MO Center= -3.4D-01, -7.1D-01, -8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.903623 6 C s 101 -12.367032 4 O s
237 12.164507 10 N s 14 -10.948905 1 N s
43 9.929308 2 N s 335 -8.269799 16 N s
44 7.485852 2 N px 188 -7.067857 7 N s
46 -6.682233 2 N pz 239 5.697738 10 N py
Vector 126 Occ=0.000000D+00 E= 4.086433D-01
MO Center= 2.1D-01, -4.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.394166 2 N s 159 -17.855497 6 C s
286 15.769880 13 C s 237 11.439223 10 N s
130 -10.810825 5 C s 14 -10.310166 1 N s
17 8.053895 1 N pz 155 -7.160365 6 C s
44 6.311666 2 N px 393 6.308495 18 O s
Vector 127 Occ=0.000000D+00 E= 4.203563D-01
MO Center= 4.2D-01, -2.9D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.262125 2 N s 237 -26.737588 10 N s
335 22.651965 16 N s 14 -14.079399 1 N s
422 -10.331523 19 O s 15 8.832283 1 N px
188 8.698954 7 N s 45 8.284345 2 N py
16 7.827818 1 N py 336 -7.648127 16 N px
Vector 128 Occ=0.000000D+00 E= 4.245294D-01
MO Center= -7.5D-01, 2.3D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.897197 2 N s 14 27.986152 1 N s
422 -19.029265 19 O s 188 18.749360 7 N s
335 18.747250 16 N s 130 14.275878 5 C s
237 -13.039760 10 N s 15 -12.502164 1 N px
286 -12.504284 13 C s 16 -9.678669 1 N py
Vector 129 Occ=0.000000D+00 E= 4.375258D-01
MO Center= -1.4D-01, 1.5D-02, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 34.023664 16 N s 188 -29.343173 7 N s
422 21.411933 19 O s 364 -11.209798 17 O s
238 -10.893245 10 N px 72 -9.107752 3 O s
14 -8.240326 1 N s 190 8.067774 7 N py
155 7.692758 6 C s 338 -7.433791 16 N pz
Vector 130 Occ=0.000000D+00 E= 4.547404D-01
MO Center= 4.3D-01, 9.2D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 11.585216 17 O s 393 -10.914147 18 O s
337 10.228673 16 N py 422 9.070820 19 O s
159 -8.564775 6 C s 282 7.689562 13 C s
286 7.202246 13 C s 188 -6.820520 7 N s
184 -5.240495 7 N s 335 -5.243399 16 N s
Vector 131 Occ=0.000000D+00 E= 4.691165D-01
MO Center= -4.8D-01, -5.0D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.711532 3 O s 101 -15.090991 4 O s
188 -14.143051 7 N s 335 12.091088 16 N s
422 11.384309 19 O s 44 10.420776 2 N px
237 -10.129023 10 N s 46 -9.959308 2 N pz
130 9.730072 5 C s 393 -9.639882 18 O s
Vector 132 Occ=0.000000D+00 E= 4.747961D-01
MO Center= 5.7D-01, -5.0D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 16.167833 17 O s 393 -15.670438 18 O s
337 14.867864 16 N py 101 13.791501 4 O s
72 -12.351100 3 O s 286 -9.887184 13 C s
44 -7.852566 2 N px 130 7.621449 5 C s
46 7.499616 2 N pz 288 3.159601 13 C py
Vector 133 Occ=0.000000D+00 E= 4.972046D-01
MO Center= 3.4D-02, 6.2D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.798693 16 N s 286 -13.293590 13 C s
43 7.418654 2 N s 422 7.375442 19 O s
237 -7.002377 10 N s 282 -5.920503 13 C s
364 -5.508239 17 O s 240 -5.159368 10 N pz
16 4.981672 1 N py 238 -4.622606 10 N px
Vector 134 Occ=0.000000D+00 E= 5.038740D-01
MO Center= -4.5D-01, 4.3D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.607117 6 C s 155 14.832882 6 C s
188 -9.658708 7 N s 130 -8.938184 5 C s
10 -6.153640 1 N s 132 -5.966108 5 C py
393 5.224523 18 O s 126 5.058600 5 C s
184 -4.842430 7 N s 422 4.703745 19 O s
center of mass
--------------
x = 0.07062836 y = -0.07397673 z = 0.00736355
moments of inertia (a.u.)
------------------
1928.097911832035 -632.270612267840 -391.328462947994
-632.270612267840 2320.741979612969 -119.855311481690
-391.328462947994 -119.855311481690 3452.507428460506
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.733519 -2.371487 -2.371487 4.009454
1 0 1 0 1.742677 1.782482 1.782482 -1.822287
1 0 0 1 -0.437666 0.212952 0.212952 -0.863571
2 2 0 0 -62.592375 -524.602684 -524.602684 986.612993
2 1 1 0 -8.045843 -157.997573 -157.997573 307.949304
2 1 0 1 -3.533331 -98.359204 -98.359204 193.185078
2 0 2 0 -60.725110 -428.916614 -428.916614 797.108118
2 0 1 1 -3.264430 -30.552537 -30.552537 57.840644
2 0 0 2 -55.461089 -137.159914 -137.159914 218.858739
Saving state for dft with suffix hess
/home/bylaska/SNWC/tntjob_33427/dft-b3lyp-C3H7N5O5-33427.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 42708.6 date: Fri Jan 15 21:45:46 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 42707.9
Time prior to 1st pass: 42707.9
Total DFT energy = -768.367808176989
One electron energy = -2872.926230108658
Coulomb energy = 1282.455848449411
Exchange-Corr. energy = -96.326626283741
Nuclear repulsion energy = 918.429199765999
Numeric. integr. density = 100.000054485992
Total iterative time = 954.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.951692 -1.572241 0.386221 0.004319 0.000517 -0.001868
2 N -2.423414 -3.633034 -0.296668 0.000000 0.000000 0.000000
3 O -4.411745 -3.960026 0.837169 0.000000 0.000000 0.000000
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 43872.0 date: Fri Jan 15 22:05:10 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 43871.4
Time prior to 1st pass: 43871.5
Total DFT energy = -768.367809842953
One electron energy = -2872.974853849815
Coulomb energy = 1282.476515013021
Exchange-Corr. energy = -96.328487025119
Nuclear repulsion energy = 918.459016018960
Numeric. integr. density = 100.000054552258
Total iterative time = 954.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.971692 -1.572241 0.386221 -0.004148 -0.000624 0.001978
2 N -2.423414 -3.633034 -0.296668 0.000000 0.000000 0.000000
3 O -4.411745 -3.960026 0.837169 0.000000 0.000000 0.000000
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 45036.0 date: Fri Jan 15 22:24:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 45035.7
Time prior to 1st pass: 45035.8
Total DFT energy = -768.367807013607
One electron energy = -2873.040670978824
Coulomb energy = 1282.513203818698
Exchange-Corr. energy = -96.327562906627
Nuclear repulsion energy = 918.487223053145
Numeric. integr. density = 100.000052545379
Total iterative time = 954.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.562241 0.386221 0.000630 0.004666 0.001199
2 N -2.423414 -3.633034 -0.296668 0.000000 0.000000 0.000000
3 O -4.411745 -3.960026 0.837169 0.000000 0.000000 0.000000
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 46199.4 date: Fri Jan 15 22:43:57 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 46199.5
Time prior to 1st pass: 46199.6
Total DFT energy = -768.367806073224
One electron energy = -2872.861133683763
Coulomb energy = 1282.419531686307
Exchange-Corr. energy = -96.327560200743
Nuclear repulsion energy = 918.401356124974
Numeric. integr. density = 100.000056704796
Total iterative time = 954.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.582241 0.386221 -0.000510 -0.004773 -0.001063
2 N -2.423414 -3.633034 -0.296668 0.000000 0.000000 0.000000
3 O -4.411745 -3.960026 0.837169 0.000000 0.000000 0.000000
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 47362.2 date: Fri Jan 15 23:03:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 47362.7
Time prior to 1st pass: 47362.8
Total DFT energy = -768.367812479081
One electron energy = -2872.830883867795
Coulomb energy = 1282.407407977179
Exchange-Corr. energy = -96.326319113408
Nuclear repulsion energy = 918.381982524943
Numeric. integr. density = 100.000053041722
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.396221 -0.001807 0.001068 0.003197
2 N -2.423414 -3.633034 -0.296668 0.000000 0.000000 0.000000
3 O -4.411745 -3.960026 0.837169 0.000000 0.000000 0.000000
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 48144.1 date: Fri Jan 15 23:16:22 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 48145.1
Time prior to 1st pass: 48145.2
Total DFT energy = -768.367813646502
One electron energy = -2873.068885573552
Coulomb energy = 1282.524177887480
Exchange-Corr. energy = -96.328740358551
Nuclear repulsion energy = 918.505634398121
Numeric. integr. density = 100.000055941777
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.376221 0.002009 -0.001159 -0.003086
2 N -2.423414 -3.633034 -0.296668 0.000000 0.000000 0.000000
3 O -4.411745 -3.960026 0.837169 0.000000 0.000000 0.000000
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 48925.1 date: Fri Jan 15 23:29:23 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 48925.8
Time prior to 1st pass: 48925.9
Total DFT energy = -768.367795955101
One electron energy = -2873.013755738354
Coulomb energy = 1282.494026826713
Exchange-Corr. energy = -96.327000713009
Nuclear repulsion energy = 918.478933669550
Numeric. integr. density = 100.000054575733
Total iterative time = 954.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.001186 -0.000278 0.000561
2 N -2.413414 -3.633034 -0.296668 0.006792 0.000268 -0.002896
3 O -4.411745 -3.960026 0.837169 0.000000 0.000000 0.000000
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 50172.8 date: Fri Jan 15 23:50:10 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 50174.0
Time prior to 1st pass: 50174.1
Total DFT energy = -768.367796016435
One electron energy = -2872.887675671821
Coulomb energy = 1282.438553372200
Exchange-Corr. energy = -96.328138573732
Nuclear repulsion energy = 918.409464856918
Numeric. integr. density = 100.000054424562
Total iterative time = 954.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.001341 0.000156 -0.000429
2 N -2.433414 -3.633034 -0.296668 -0.006844 -0.000250 0.002905
3 O -4.411745 -3.960026 0.837169 0.000000 0.000000 0.000000
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 51420.5 date: Sat Jan 16 00:10:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 51422.4
Time prior to 1st pass: 51422.4
Total DFT energy = -768.367802232069
One electron energy = -2873.075410387358
Coulomb energy = 1282.523048963408
Exchange-Corr. energy = -96.326703851328
Nuclear repulsion energy = 918.511263043209
Numeric. integr. density = 100.000053521979
Total iterative time = 955.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000004 -0.001347 -0.000008
2 N -2.423414 -3.623034 -0.296668 0.000310 0.005544 0.001723
3 O -4.411745 -3.960026 0.837169 0.000000 0.000000 0.000000
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 52669.7 date: Sat Jan 16 00:31:47 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 52671.4
Time prior to 1st pass: 52671.5
Total DFT energy = -768.367802764619
One electron energy = -2872.825542450589
Coulomb energy = 1282.409267677946
Exchange-Corr. energy = -96.328406499228
Nuclear repulsion energy = 918.376878507251
Numeric. integr. density = 100.000055493942
Total iterative time = 954.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000148 0.001199 0.000127
2 N -2.423414 -3.643034 -0.296668 -0.000191 -0.005486 -0.001825
3 O -4.411745 -3.960026 0.837169 0.000000 0.000000 0.000000
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 53917.2 date: Sat Jan 16 00:52:35 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 53919.5
Time prior to 1st pass: 53919.6
Total DFT energy = -768.367801969988
One electron energy = -2872.944948525998
Coulomb energy = 1282.462044503716
Exchange-Corr. energy = -96.327186183344
Nuclear repulsion energy = 918.442288235638
Numeric. integr. density = 100.000054762532
Total iterative time = 954.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000337 -0.000412 -0.000792
2 N -2.423414 -3.633034 -0.286668 -0.002878 0.001729 0.005650
3 O -4.411745 -3.960026 0.837169 0.000000 0.000000 0.000000
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 55165.3 date: Sat Jan 16 01:13:23 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 55168.3
Time prior to 1st pass: 55168.4
Total DFT energy = -768.367801224340
One electron energy = -2872.955474354722
Coulomb energy = 1282.470021442407
Exchange-Corr. energy = -96.327931877320
Nuclear repulsion energy = 918.445583565295
Numeric. integr. density = 100.000054264814
Total iterative time = 954.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000161 0.000304 0.000923
2 N -2.423414 -3.633034 -0.306668 0.002932 -0.001760 -0.005756
3 O -4.411745 -3.960026 0.837169 0.000000 0.000000 0.000000
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 56414.2 date: Sat Jan 16 01:34:12 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 56416.9
Time prior to 1st pass: 56417.0
Total DFT energy = -768.367806182692
One electron energy = -2873.331096103511
Coulomb energy = 1282.659014488726
Exchange-Corr. energy = -96.331681621443
Nuclear repulsion energy = 918.635957053536
Numeric. integr. density = 100.000055108202
Total iterative time = 954.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000554 -0.000491 0.000196
2 N -2.423414 -3.633034 -0.296668 -0.003814 -0.000553 0.001619
3 O -4.401745 -3.960026 0.837169 0.004834 0.000869 -0.002438
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 57719.3 date: Sat Jan 16 01:55:57 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 57722.2
Time prior to 1st pass: 57722.2
Total DFT energy = -768.367806481439
One electron energy = -2872.571121641961
Coulomb energy = 1282.273940699990
Exchange-Corr. energy = -96.323464145844
Nuclear repulsion energy = 918.252838606376
Numeric. integr. density = 100.000053919098
Total iterative time = 954.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000721 0.000384 -0.000056
2 N -2.423414 -3.633034 -0.296668 0.003726 0.000560 -0.001587
3 O -4.421745 -3.960026 0.837169 -0.004691 -0.000863 0.002348
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 59023.2 date: Sat Jan 16 02:17:41 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 59026.5
Time prior to 1st pass: 59026.6
Total DFT energy = -768.367823970398
One electron energy = -2873.135137928568
Coulomb energy = 1282.559913233732
Exchange-Corr. energy = -96.328375909637
Nuclear repulsion energy = 918.535776634075
Numeric. integr. density = 100.000053879840
Total iterative time = 954.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000436 -0.000134 0.000247
2 N -2.423414 -3.633034 -0.296668 -0.000604 -0.001294 0.000068
3 O -4.411745 -3.950026 0.837169 0.000872 0.001230 0.000015
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 60328.7 date: Sat Jan 16 02:39:26 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 60332.0
Time prior to 1st pass: 60332.0
Total DFT energy = -768.367823873073
One electron energy = -2872.765182574358
Coulomb energy = 1282.372092422400
Exchange-Corr. energy = -96.326711254838
Nuclear repulsion energy = 918.351977533723
Numeric. integr. density = 100.000055165625
Total iterative time = 954.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000609 0.000035 -0.000110
2 N -2.423414 -3.633034 -0.296668 0.000661 0.001332 -0.000134
3 O -4.411745 -3.970026 0.837169 -0.000878 -0.001256 0.000002
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 61632.7 date: Sat Jan 16 03:01:10 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 61636.6
Time prior to 1st pass: 61636.6
Total DFT energy = -768.367818896342
One electron energy = -2872.780743607242
Coulomb energy = 1282.383877198419
Exchange-Corr. energy = -96.325449265978
Nuclear repulsion energy = 918.354496778459
Numeric. integr. density = 100.000054416973
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000201 0.000071 0.000344
2 N -2.423414 -3.633034 -0.296668 0.001655 0.000024 -0.002099
3 O -4.411745 -3.960026 0.847169 -0.002435 -0.000004 0.002066
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 62555.3 date: Sat Jan 16 03:16:33 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 62559.7
Time prior to 1st pass: 62559.7
Total DFT energy = -768.367819045167
One electron energy = -2873.119372792044
Coulomb energy = 1282.547813316887
Exchange-Corr. energy = -96.329624859878
Nuclear repulsion energy = 918.533365289869
Numeric. integr. density = 100.000054616931
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000025 -0.000172 -0.000210
2 N -2.423414 -3.633034 -0.296668 -0.001641 0.000007 0.002046
3 O -4.411745 -3.960026 0.827169 0.002479 -0.000023 -0.002065
4 O -1.535518 -5.012191 -1.931146 0.000000 0.000000 0.000000
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 63478.9 date: Sat Jan 16 03:31:57 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 63482.9
Time prior to 1st pass: 63483.0
Total DFT energy = -768.367820394336
One electron energy = -2872.899159416806
Coulomb energy = 1282.444588893518
Exchange-Corr. energy = -96.325755542360
Nuclear repulsion energy = 918.412505671312
Numeric. integr. density = 100.000054222219
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000408 -0.000144 0.000035
2 N -2.423414 -3.633034 -0.296668 -0.001742 0.000564 0.000928
3 O -4.411745 -3.960026 0.837169 -0.000349 0.000401 0.000745
4 O -1.525518 -5.012191 -1.931146 0.001810 -0.000837 -0.001613
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 64428.1 date: Sat Jan 16 03:47:46 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 64431.9
Time prior to 1st pass: 64432.0
Total DFT energy = -768.367819831894
One electron energy = -2873.000931075715
Coulomb energy = 1282.487120141102
Exchange-Corr. energy = -96.329314083024
Nuclear repulsion energy = 918.475305185743
Numeric. integr. density = 100.000054825043
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000229 0.000048 0.000105
2 N -2.423414 -3.633034 -0.296668 0.001791 -0.000544 -0.001006
3 O -4.411745 -3.960026 0.837169 0.000346 -0.000434 -0.000741
4 O -1.545518 -5.012191 -1.931146 -0.001852 0.000849 0.001622
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 65376.8 date: Sat Jan 16 04:03:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 65380.6
Time prior to 1st pass: 65380.7
Total DFT energy = -768.367815539954
One electron energy = -2873.307702597564
Coulomb energy = 1282.646468274081
Exchange-Corr. energy = -96.330464709725
Nuclear repulsion energy = 918.623883493253
Numeric. integr. density = 100.000054078232
Total iterative time = 954.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000101 -0.000621 -0.000518
2 N -2.423414 -3.633034 -0.296668 0.000709 -0.002530 -0.001717
3 O -4.411745 -3.960026 0.837169 0.000214 0.000268 -0.000148
4 O -1.535518 -5.002191 -1.931146 -0.000890 0.002895 0.002481
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 66708.9 date: Sat Jan 16 04:25:47 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 66712.2
Time prior to 1st pass: 66712.3
Total DFT energy = -768.367815952701
One electron energy = -2872.593649094769
Coulomb energy = 1282.286038210980
Exchange-Corr. energy = -96.324649347096
Nuclear repulsion energy = 918.264444278184
Numeric. integr. density = 100.000054984008
Total iterative time = 954.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000076 0.000514 0.000643
2 N -2.423414 -3.633034 -0.296668 -0.000631 0.002529 0.001598
3 O -4.411745 -3.960026 0.837169 -0.000219 -0.000294 0.000162
4 O -1.535518 -5.022191 -1.931146 0.000823 -0.002858 -0.002427
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 68050.7 date: Sat Jan 16 04:48:08 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 68054.2
Time prior to 1st pass: 68054.3
Total DFT energy = -768.367813521248
One electron energy = -2873.220965243351
Coulomb energy = 1282.602747512158
Exchange-Corr. energy = -96.330915224377
Nuclear repulsion energy = 918.581319434322
Numeric. integr. density = 100.000054660413
Total iterative time = 954.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000070 -0.000597 -0.000199
2 N -2.423414 -3.633034 -0.296668 0.001098 -0.001628 -0.002831
3 O -4.411745 -3.960026 0.837169 0.000618 -0.000289 -0.000325
4 O -1.535518 -5.012191 -1.921146 -0.001662 0.002488 0.003316
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 69392.4 date: Sat Jan 16 05:10:30 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 69396.5
Time prior to 1st pass: 69396.6
Total DFT energy = -768.367813885242
One electron energy = -2872.680243836844
Coulomb energy = 1282.329685641646
Exchange-Corr. energy = -96.324209507594
Nuclear repulsion energy = 918.306953817550
Numeric. integr. density = 100.000054379746
Total iterative time = 954.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000106 0.000492 0.000335
2 N -2.423414 -3.633034 -0.296668 -0.001002 0.001592 0.002706
3 O -4.411745 -3.960026 0.837169 -0.000617 0.000256 0.000336
4 O -1.535518 -5.012191 -1.941146 0.001570 -0.002414 -0.003265
5 C 1.108476 -0.973376 -1.394132 0.000000 0.000000 0.000000
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 70723.2 date: Sat Jan 16 05:32:41 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 70727.2
Time prior to 1st pass: 70727.3
Total DFT energy = -768.367804471129
One electron energy = -2872.850725870706
Coulomb energy = 1282.417531232696
Exchange-Corr. energy = -96.327499077506
Nuclear repulsion energy = 918.392889244386
Numeric. integr. density = 100.000054968871
Total iterative time = 954.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000893 0.000036 0.000502
2 N -2.423414 -3.633034 -0.296668 -0.000234 -0.000277 -0.000020
3 O -4.411745 -3.960026 0.837169 0.000067 -0.000005 0.000025
4 O -1.535518 -5.012191 -1.931146 -0.000073 0.000064 0.000030
5 C 1.118476 -0.973376 -1.394132 0.005204 -0.001237 0.000800
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 72121.1 date: Sat Jan 16 05:55:59 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 72124.9
Time prior to 1st pass: 72125.0
Total DFT energy = -768.367803167575
One electron energy = -2873.050339777827
Coulomb energy = 1282.514769807286
Exchange-Corr. energy = -96.327604449767
Nuclear repulsion energy = 918.495371252731
Numeric. integr. density = 100.000054071784
Total iterative time = 954.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.001094 -0.000129 -0.000389
2 N -2.423414 -3.633034 -0.296668 0.000288 0.000317 -0.000044
3 O -4.411745 -3.960026 0.837169 -0.000069 -0.000024 -0.000015
4 O -1.535518 -5.012191 -1.931146 0.000032 -0.000067 -0.000042
5 C 1.098476 -0.973376 -1.394132 -0.005325 0.001199 -0.000767
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 73519.0 date: Sat Jan 16 06:19:17 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 73522.8
Time prior to 1st pass: 73522.8
Total DFT energy = -768.367802685763
One electron energy = -2873.066409120283
Coulomb energy = 1282.523214468916
Exchange-Corr. energy = -96.327845354331
Nuclear repulsion energy = 918.503237319936
Numeric. integr. density = 100.000054341577
Total iterative time = 954.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000069 -0.000904 -0.000048
2 N -2.423414 -3.633034 -0.296668 -0.000233 -0.000115 0.000206
3 O -4.411745 -3.960026 0.837169 -0.000012 -0.000023 -0.000042
4 O -1.535518 -5.012191 -1.931146 -0.000026 -0.000006 0.000002
5 C 1.108476 -0.963376 -1.394132 -0.001242 0.005480 0.000123
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 74918.2 date: Sat Jan 16 06:42:36 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 74921.4
Time prior to 1st pass: 74921.5
Total DFT energy = -768.367802906960
One electron energy = -2872.834649145998
Coulomb energy = 1282.409081745469
Exchange-Corr. energy = -96.327263388080
Nuclear repulsion energy = 918.385027881649
Numeric. integr. density = 100.000054753884
Total iterative time = 954.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000108 0.000808 0.000181
2 N -2.423414 -3.633034 -0.296668 0.000285 0.000149 -0.000269
3 O -4.411745 -3.960026 0.837169 0.000008 -0.000006 0.000054
4 O -1.535518 -5.012191 -1.931146 -0.000015 0.000002 -0.000016
5 C 1.108476 -0.983376 -1.394132 0.001193 -0.005456 -0.000082
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 76315.8 date: Sat Jan 16 07:05:53 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 76319.7
Time prior to 1st pass: 76319.8
Total DFT energy = -768.367801723907
One electron energy = -2873.114688177293
Coulomb energy = 1282.543312312368
Exchange-Corr. energy = -96.327975596702
Nuclear repulsion energy = 918.531549737720
Numeric. integr. density = 100.000055909843
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000845 -0.000094 -0.001261
2 N -2.423414 -3.633034 -0.296668 -0.000080 0.000216 0.000123
3 O -4.411745 -3.960026 0.837169 -0.000011 -0.000105 0.000000
4 O -1.535518 -5.012191 -1.931146 -0.000044 -0.000071 -0.000054
5 C 1.108476 -0.973376 -1.384132 0.000679 0.000107 0.005412
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 77331.8 date: Sat Jan 16 07:22:49 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 77336.2
Time prior to 1st pass: 77336.3
Total DFT energy = -768.367801550971
One electron energy = -2872.785613826816
Coulomb energy = 1282.388570141587
Exchange-Corr. energy = -96.327094322574
Nuclear repulsion energy = 918.356336456833
Numeric. integr. density = 100.000053122507
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000651 -0.000004 0.001384
2 N -2.423414 -3.633034 -0.296668 0.000134 -0.000176 -0.000183
3 O -4.411745 -3.960026 0.837169 0.000005 0.000074 0.000012
4 O -1.535518 -5.012191 -1.931146 0.000003 0.000067 0.000040
5 C 1.108476 -0.973376 -1.404132 -0.000878 -0.000073 -0.005486
6 C -2.272780 0.610279 1.520791 0.000000 0.000000 0.000000
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 78348.8 date: Sat Jan 16 07:39:46 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 78352.5
Time prior to 1st pass: 78352.6
Total DFT energy = -768.367798345208
One electron energy = -2873.089570588455
Coulomb energy = 1282.531145496098
Exchange-Corr. energy = -96.327739925933
Nuclear repulsion energy = 918.518366673082
Numeric. integr. density = 100.000053299575
Total iterative time = 572.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.001136 0.000061 0.000469
2 N -2.423414 -3.633034 -0.296668 0.000423 0.000075 -0.000128
3 O -4.411745 -3.960026 0.837169 -0.000080 -0.000047 0.000035
4 O -1.535518 -5.012191 -1.931146 -0.000068 -0.000110 -0.000052
5 C 1.108476 -0.973376 -1.394132 -0.000253 0.000186 0.000075
6 C -2.262780 0.610279 1.520791 0.006202 0.001186 0.000230
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 79417.8 date: Sat Jan 16 07:57:35 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 79412.0
Time prior to 1st pass: 79412.1
Total DFT energy = -768.367796047112
One electron energy = -2872.810785059128
Coulomb energy = 1282.400709453061
Exchange-Corr. energy = -96.327325389973
Nuclear repulsion energy = 918.369604948928
Numeric. integr. density = 100.000055551942
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.001306 -0.000153 -0.000328
2 N -2.423414 -3.633034 -0.296668 -0.000370 -0.000039 0.000065
3 O -4.411745 -3.960026 0.837169 0.000075 0.000017 -0.000022
4 O -1.535518 -5.012191 -1.931146 0.000028 0.000107 0.000040
5 C 1.108476 -0.973376 -1.394132 0.000128 -0.000174 -0.000067
6 C -2.282780 0.610279 1.520791 -0.006507 -0.001113 -0.000251
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 80476.3 date: Sat Jan 16 08:15:14 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 80471.1
Time prior to 1st pass: 80471.1
Total DFT energy = -768.367809277557
One electron energy = -2872.916444816665
Coulomb energy = 1282.450807233854
Exchange-Corr. energy = -96.327564272511
Nuclear repulsion energy = 918.425392577765
Numeric. integr. density = 100.000055561421
Total iterative time = 954.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000121 -0.001083 -0.000323
2 N -2.423414 -3.633034 -0.296668 -0.000051 -0.000409 -0.000138
3 O -4.411745 -3.960026 0.837169 0.000068 -0.000046 -0.000051
4 O -1.535518 -5.012191 -1.931146 -0.000019 0.000046 0.000027
5 C 1.108476 -0.973376 -1.394132 0.000068 0.000168 0.000023
6 C -2.272780 0.620279 1.520791 0.001103 0.004122 0.000139
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 81919.0 date: Sat Jan 16 08:39:17 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 81912.3
Time prior to 1st pass: 81912.4
Total DFT energy = -768.367810309120
One electron energy = -2872.985044467731
Coulomb energy = 1282.481754310026
Exchange-Corr. energy = -96.327543985116
Nuclear repulsion energy = 918.463023833701
Numeric. integr. density = 100.000053553147
Total iterative time = 954.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000039 0.001021 0.000479
2 N -2.423414 -3.633034 -0.296668 0.000097 0.000448 0.000080
3 O -4.411745 -3.960026 0.837169 -0.000072 0.000017 0.000062
4 O -1.535518 -5.012191 -1.931146 -0.000021 -0.000048 -0.000039
5 C 1.108476 -0.973376 -1.394132 -0.000193 -0.000156 -0.000018
6 C -2.272780 0.600279 1.520791 -0.001274 -0.004009 -0.000246
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 83360.0 date: Sat Jan 16 09:03:18 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 83353.1
Time prior to 1st pass: 83353.2
Total DFT energy = -768.367800578389
One electron energy = -2872.747688637575
Coulomb energy = 1282.369948461127
Exchange-Corr. energy = -96.327048093054
Nuclear repulsion energy = 918.336987691113
Numeric. integr. density = 100.000055332444
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000488 -0.000239 -0.000716
2 N -2.423414 -3.633034 -0.296668 -0.000262 -0.000242 -0.000171
3 O -4.411745 -3.960026 0.837169 0.000135 0.000023 -0.000040
4 O -1.535518 -5.012191 -1.931146 0.000018 -0.000039 0.000031
5 C 1.108476 -0.973376 -1.394132 0.000037 -0.000109 -0.000095
6 C -2.272780 0.610279 1.530791 0.000164 0.000276 0.005632
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 84419.0 date: Sat Jan 16 09:20:57 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 84412.0
Time prior to 1st pass: 84412.1
Total DFT energy = -768.367800310158
One electron energy = -2873.152906770984
Coulomb energy = 1282.562099796598
Exchange-Corr. energy = -96.328029507200
Nuclear repulsion energy = 918.551036171428
Numeric. integr. density = 100.000053559006
Total iterative time = 573.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000317 0.000143 0.000854
2 N -2.423414 -3.633034 -0.296668 0.000316 0.000278 0.000107
3 O -4.411745 -3.960026 0.837169 -0.000141 -0.000053 0.000053
4 O -1.535518 -5.012191 -1.931146 -0.000059 0.000037 -0.000042
5 C 1.108476 -0.973376 -1.394132 -0.000163 0.000119 0.000100
6 C -2.272780 0.610279 1.510791 -0.000300 -0.000117 -0.005626
7 N -2.095799 2.845265 -0.059278 0.000000 0.000000 0.000000
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 85479.2 date: Sat Jan 16 09:38:37 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 85471.7
Time prior to 1st pass: 85471.8
Total DFT energy = -768.367808538812
One electron energy = -2873.117475095496
Coulomb energy = 1282.551032354085
Exchange-Corr. energy = -96.328626125229
Nuclear repulsion energy = 918.527260327828
Numeric. integr. density = 100.000055018499
Total iterative time = 954.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000169 0.000126 0.000003
2 N -2.423414 -3.633034 -0.296668 -0.000068 0.000003 -0.000013
3 O -4.411745 -3.960026 0.837169 0.000037 -0.000038 -0.000028
4 O -1.535518 -5.012191 -1.931146 -0.000005 -0.000007 -0.000009
5 C 1.108476 -0.973376 -1.394132 -0.000080 -0.000048 -0.000006
6 C -2.272780 0.610279 1.520791 -0.000990 -0.000302 0.000031
7 N -2.085799 2.845265 -0.059278 0.004259 0.000777 0.000405
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 86951.0 date: Sat Jan 16 10:03:09 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 86943.9
Time prior to 1st pass: 86944.0
Total DFT energy = -768.367810193225
One electron energy = -2872.783573519167
Coulomb energy = 1282.381276610120
Exchange-Corr. energy = -96.326484744411
Nuclear repulsion energy = 918.360971460233
Numeric. integr. density = 100.000053877651
Total iterative time = 954.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000007 -0.000228 0.000133
2 N -2.423414 -3.633034 -0.296668 0.000118 0.000034 -0.000047
3 O -4.411745 -3.960026 0.837169 -0.000040 0.000009 0.000040
4 O -1.535518 -5.012191 -1.931146 -0.000035 0.000003 -0.000005
5 C 1.108476 -0.973376 -1.394132 -0.000044 0.000060 0.000012
6 C -2.272780 0.610279 1.520791 0.000786 0.000420 -0.000074
7 N -2.105799 2.845265 -0.059278 -0.004054 -0.000820 -0.000379
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 88423.0 date: Sat Jan 16 10:27:41 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 88415.8
Time prior to 1st pass: 88415.9
Total DFT energy = -768.367812223809
One electron energy = -2872.698518449050
Coulomb energy = 1282.339272056976
Exchange-Corr. energy = -96.325727362887
Nuclear repulsion energy = 918.317161531152
Numeric. integr. density = 100.000054202455
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000133 -0.000739 0.000142
2 N -2.423414 -3.633034 -0.296668 0.000187 0.000081 0.000064
3 O -4.411745 -3.960026 0.837169 -0.000027 -0.000016 0.000005
4 O -1.535518 -5.012191 -1.931146 -0.000037 -0.000031 -0.000063
5 C 1.108476 -0.973376 -1.394132 -0.000125 0.000007 0.000006
6 C -2.272780 0.610279 1.520791 -0.000267 -0.001311 0.000236
7 N -2.095799 2.855265 -0.059278 0.000823 0.003416 -0.000776
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 89513.0 date: Sat Jan 16 10:45:51 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 89505.8
Time prior to 1st pass: 89505.9
Total DFT energy = -768.367811249678
One electron energy = -2873.201976613058
Coulomb energy = 1282.592619973422
Exchange-Corr. energy = -96.329345218817
Nuclear repulsion energy = 918.570890608775
Numeric. integr. density = 100.000054559423
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000042 0.000651 -0.000006
2 N -2.423414 -3.633034 -0.296668 -0.000135 -0.000047 -0.000129
3 O -4.411745 -3.960026 0.837169 0.000020 -0.000014 0.000008
4 O -1.535518 -5.012191 -1.931146 -0.000003 0.000030 0.000052
5 C 1.108476 -0.973376 -1.394132 0.000002 0.000004 -0.000001
6 C -2.272780 0.610279 1.520791 0.000073 0.001468 -0.000314
7 N -2.095799 2.835265 -0.059278 -0.000695 -0.003528 0.000866
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 90603.2 date: Sat Jan 16 11:04:01 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 90596.2
Time prior to 1st pass: 90596.2
Total DFT energy = -768.367810687199
One electron energy = -2872.866676127758
Coulomb energy = 1282.423262047698
Exchange-Corr. energy = -96.326512823037
Nuclear repulsion energy = 918.402116215897
Numeric. integr. density = 100.000055563760
Total iterative time = 954.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000021 -0.000037 0.000166
2 N -2.423414 -3.633034 -0.296668 0.000052 0.000008 -0.000031
3 O -4.411745 -3.960026 0.837169 -0.000021 -0.000025 0.000010
4 O -1.535518 -5.012191 -1.931146 -0.000022 -0.000009 -0.000015
5 C 1.108476 -0.973376 -1.394132 -0.000027 0.000036 0.000032
6 C -2.272780 0.610279 1.520791 -0.000105 0.000830 -0.001074
7 N -2.095799 2.845265 -0.049278 0.000441 -0.000872 0.003856
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 92075.5 date: Sat Jan 16 11:28:33 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 92068.2
Time prior to 1st pass: 92068.2
Total DFT energy = -768.367809709439
One electron energy = -2873.032476366922
Coulomb energy = 1282.506617875248
Exchange-Corr. energy = -96.327962976170
Nuclear repulsion energy = 918.486011758406
Numeric. integr. density = 100.000053306619
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000197 -0.000064 -0.000025
2 N -2.423414 -3.633034 -0.296668 -0.000007 0.000013 -0.000035
3 O -4.411745 -3.960026 0.837169 0.000021 -0.000001 -0.000000
4 O -1.535518 -5.012191 -1.931146 -0.000020 0.000015 0.000008
5 C 1.108476 -0.973376 -1.394132 -0.000100 -0.000024 -0.000038
6 C -2.272780 0.610279 1.520791 -0.000097 -0.000689 0.001011
7 N -2.095799 2.845265 -0.069278 -0.000367 0.000769 -0.003858
8 H -4.227953 0.086132 1.821957 0.000000 0.000000 0.000000
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 93165.2 date: Sat Jan 16 11:46:43 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 93157.6
Time prior to 1st pass: 93157.7
Total DFT energy = -768.367813018029
One electron energy = -2873.003043178579
Coulomb energy = 1282.490666760756
Exchange-Corr. energy = -96.329399878167
Nuclear repulsion energy = 918.473963277962
Numeric. integr. density = 100.000054330215
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000091 -0.000027 0.000119
2 N -2.423414 -3.633034 -0.296668 0.000013 0.000065 0.000026
3 O -4.411745 -3.960026 0.837169 0.000008 -0.000067 -0.000026
4 O -1.535518 -5.012191 -1.931146 -0.000013 -0.000025 -0.000029
5 C 1.108476 -0.973376 -1.394132 -0.000074 0.000025 -0.000002
6 C -2.272780 0.610279 1.520791 -0.003233 -0.000600 0.000368
7 N -2.095799 2.845265 -0.059278 0.000121 -0.000063 0.000034
8 H -4.217953 0.086132 1.821957 0.003354 0.000712 -0.000425
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 94260.2 date: Sat Jan 16 12:04:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 94252.3
Time prior to 1st pass: 94252.4
Total DFT energy = -768.367813223892
One electron energy = -2872.898014051299
Coulomb energy = 1282.441586107462
Exchange-Corr. energy = -96.325685626664
Nuclear repulsion energy = 918.414300346609
Numeric. integr. density = 100.000054687779
Total iterative time = 572.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000267 -0.000072 0.000018
2 N -2.423414 -3.633034 -0.296668 0.000040 -0.000029 -0.000089
3 O -4.411745 -3.960026 0.837169 -0.000013 0.000038 0.000039
4 O -1.535518 -5.012191 -1.931146 -0.000027 0.000023 0.000016
5 C 1.108476 -0.973376 -1.394132 -0.000048 -0.000016 0.000006
6 C -2.272780 0.610279 1.520791 0.002940 0.000685 -0.000393
7 N -2.095799 2.845265 -0.059278 0.000010 0.000002 0.000013
8 H -4.237953 0.086132 1.821957 -0.003266 -0.000663 0.000410
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 95355.3 date: Sat Jan 16 12:23:13 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 95347.4
Time prior to 1st pass: 95347.4
Total DFT energy = -768.367825929382
One electron energy = -2872.948557593370
Coulomb energy = 1282.464915372079
Exchange-Corr. energy = -96.328023198485
Nuclear repulsion energy = 918.443839490394
Numeric. integr. density = 100.000055255311
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000348 -0.000017 -0.000007
2 N -2.423414 -3.633034 -0.296668 0.000143 0.000041 -0.000100
3 O -4.411745 -3.960026 0.837169 -0.000069 -0.000060 0.000029
4 O -1.535518 -5.012191 -1.931146 -0.000046 0.000018 0.000023
5 C 1.108476 -0.973376 -1.394132 -0.000058 -0.000045 -0.000001
6 C -2.272780 0.610279 1.520791 -0.000741 -0.000564 0.000076
7 N -2.095799 2.845265 -0.059278 -0.000214 -0.000158 0.000064
8 H -4.227953 0.096132 1.821957 0.000670 0.000791 -0.000088
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 96451.5 date: Sat Jan 16 12:41:29 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 96442.6
Time prior to 1st pass: 96442.7
Total DFT energy = -768.367826049172
One electron energy = -2872.952245089426
Coulomb energy = 1282.467198773939
Exchange-Corr. energy = -96.327037394571
Nuclear repulsion energy = 918.444257660886
Numeric. integr. density = 100.000053819108
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000171 -0.000084 0.000144
2 N -2.423414 -3.633034 -0.296668 -0.000093 -0.000007 0.000039
3 O -4.411745 -3.960026 0.837169 0.000066 0.000032 -0.000017
4 O -1.535518 -5.012191 -1.931146 0.000006 -0.000021 -0.000036
5 C 1.108476 -0.973376 -1.394132 -0.000065 0.000056 0.000007
6 C -2.272780 0.610279 1.520791 0.000544 0.000687 -0.000123
7 N -2.095799 2.845265 -0.059278 0.000343 0.000095 -0.000013
8 H -4.227953 0.076132 1.821957 -0.000675 -0.000778 0.000091
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 97546.5 date: Sat Jan 16 12:59:44 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 97537.5
Time prior to 1st pass: 97537.6
Total DFT energy = -768.367827083392
One electron energy = -2872.923042827249
Coulomb energy = 1282.452697269518
Exchange-Corr. energy = -96.327169733655
Nuclear repulsion energy = 918.429688207995
Numeric. integr. density = 100.000054494334
Total iterative time = 763.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000279 -0.000080 -0.000000
2 N -2.423414 -3.633034 -0.296668 0.000060 0.000032 -0.000025
3 O -4.411745 -3.960026 0.837169 -0.000019 -0.000005 0.000008
4 O -1.535518 -5.012191 -1.931146 -0.000021 -0.000004 -0.000008
5 C 1.108476 -0.973376 -1.394132 -0.000060 -0.000023 0.000007
6 C -2.272780 0.610279 1.520791 0.000162 0.000128 -0.000564
7 N -2.095799 2.845265 -0.059278 0.000263 0.000076 -0.000020
8 H -4.227953 0.086132 1.831957 -0.000423 -0.000084 0.000593
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 98831.7 date: Sat Jan 16 13:21:09 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 98823.0
Time prior to 1st pass: 98823.1
Total DFT energy = -768.367827206162
One electron energy = -2872.976310080202
Coulomb energy = 1282.477970496308
Exchange-Corr. energy = -96.327850538133
Nuclear repulsion energy = 918.458362915864
Numeric. integr. density = 100.000054554418
Total iterative time = 572.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000095 -0.000023 0.000129
2 N -2.423414 -3.633034 -0.296668 -0.000045 0.000017 -0.000001
3 O -4.411745 -3.960026 0.837169 0.000033 -0.000022 -0.000007
4 O -1.535518 -5.012191 -1.931146 -0.000010 -0.000013 -0.000022
5 C 1.108476 -0.973376 -1.394132 -0.000064 0.000038 0.000002
6 C -2.272780 0.610279 1.520791 -0.000351 -0.000007 0.000520
7 N -2.095799 2.845265 -0.059278 -0.000130 -0.000135 0.000066
8 H -4.227953 0.086132 1.811957 0.000413 0.000101 -0.000587
9 H -1.409299 1.069926 3.333073 0.000000 0.000000 0.000000
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 99927.4 date: Sat Jan 16 13:39:25 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 99917.9
Time prior to 1st pass: 99918.0
Total DFT energy = -768.367824733006
One electron energy = -2872.950820786070
Coulomb energy = 1282.466001303693
Exchange-Corr. energy = -96.326782942178
Nuclear repulsion energy = 918.443777691549
Numeric. integr. density = 100.000054269536
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000170 0.000048 0.000239
2 N -2.423414 -3.633034 -0.296668 0.000004 -0.000021 -0.000026
3 O -4.411745 -3.960026 0.837169 0.000002 -0.000015 0.000011
4 O -1.535518 -5.012191 -1.931146 -0.000020 0.000026 0.000001
5 C 1.108476 -0.973376 -1.394132 -0.000049 0.000019 0.000000
6 C -2.272780 0.610279 1.520791 -0.001141 -0.000219 -0.001056
7 N -2.095799 2.845265 -0.059278 0.000067 -0.000034 0.000041
8 H -4.227953 0.086132 1.821957 -0.000103 -0.000038 -0.000263
9 H -1.399299 1.069926 3.333073 0.001059 0.000224 0.001065
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 101027.7 date: Sat Jan 16 13:57:45 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 101018.0
Time prior to 1st pass: 101018.1
Total DFT energy = -768.367824819654
One electron energy = -2872.949946098597
Coulomb energy = 1282.466088963425
Exchange-Corr. energy = -96.328278143017
Nuclear repulsion energy = 918.444310458535
Numeric. integr. density = 100.000054772730
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000009 -0.000147 -0.000103
2 N -2.423414 -3.633034 -0.296668 0.000049 0.000051 -0.000041
3 O -4.411745 -3.960026 0.837169 -0.000008 -0.000014 0.000002
4 O -1.535518 -5.012191 -1.931146 -0.000020 -0.000027 -0.000012
5 C 1.108476 -0.973376 -1.394132 -0.000075 -0.000009 0.000003
6 C -2.272780 0.610279 1.520791 0.000935 0.000338 0.001022
7 N -2.095799 2.845265 -0.059278 0.000062 -0.000026 0.000005
8 H -4.227953 0.086132 1.821957 0.000102 0.000060 0.000265
9 H -1.419299 1.069926 3.333073 -0.001038 -0.000245 -0.001082
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 102128.2 date: Sat Jan 16 14:16:06 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 102118.4
Time prior to 1st pass: 102118.5
Total DFT energy = -768.367826340799
One electron energy = -2872.937129005899
Coulomb energy = 1282.458970859097
Exchange-Corr. energy = -96.327129470290
Nuclear repulsion energy = 918.437461276293
Numeric. integr. density = 100.000054564847
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000018 -0.000227 -0.000163
2 N -2.423414 -3.633034 -0.296668 0.000118 0.000048 -0.000117
3 O -4.411745 -3.960026 0.837169 -0.000030 -0.000022 0.000027
4 O -1.535518 -5.012191 -1.931146 -0.000035 -0.000018 0.000008
5 C 1.108476 -0.973376 -1.394132 -0.000085 -0.000015 -0.000002
6 C -2.272780 0.610279 1.520791 -0.000398 -0.000537 -0.000502
7 N -2.095799 2.845265 -0.059278 0.000206 0.000020 0.000255
8 H -4.227953 0.086132 1.821957 -0.000037 0.000005 -0.000072
9 H -1.409299 1.079926 3.333073 0.000242 0.000743 0.000513
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 103228.9 date: Sat Jan 16 14:34:26 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 103218.3
Time prior to 1st pass: 103218.4
Total DFT energy = -768.367826236735
One electron energy = -2872.963610931682
Coulomb energy = 1282.473110641519
Exchange-Corr. energy = -96.327929814130
Nuclear repulsion energy = 918.450603867558
Numeric. integr. density = 100.000054520034
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000156 0.000123 0.000301
2 N -2.423414 -3.633034 -0.296668 -0.000054 -0.000013 0.000046
3 O -4.411745 -3.960026 0.837169 0.000021 -0.000009 -0.000013
4 O -1.535518 -5.012191 -1.931146 -0.000009 0.000021 -0.000014
5 C 1.108476 -0.973376 -1.394132 -0.000040 0.000024 0.000007
6 C -2.272780 0.610279 1.520791 0.000197 0.000646 0.000450
7 N -2.095799 2.845265 -0.059278 -0.000075 -0.000079 -0.000208
8 H -4.227953 0.086132 1.821957 0.000032 0.000015 0.000073
9 H -1.409299 1.059926 3.333073 -0.000223 -0.000756 -0.000516
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 104328.8 date: Sat Jan 16 14:52:46 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 104318.4
Time prior to 1st pass: 104318.5
Total DFT energy = -768.367816118817
One electron energy = -2872.892461821457
Coulomb energy = 1282.438482400736
Exchange-Corr. energy = -96.325720016428
Nuclear repulsion energy = 918.411883318333
Numeric. integr. density = 100.000054161822
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000091 -0.000170 0.000013
2 N -2.423414 -3.633034 -0.296668 0.000064 -0.000035 -0.000107
3 O -4.411745 -3.960026 0.837169 -0.000016 -0.000009 0.000017
4 O -1.535518 -5.012191 -1.931146 -0.000036 0.000027 0.000027
5 C 1.108476 -0.973376 -1.394132 -0.000074 -0.000011 -0.000013
6 C -2.272780 0.610279 1.520791 -0.001054 -0.000353 -0.002445
7 N -2.095799 2.845265 -0.059278 -0.000062 -0.000030 -0.000196
8 H -4.227953 0.086132 1.821957 -0.000001 0.000014 0.000063
9 H -1.409299 1.069926 3.343073 0.001062 0.000498 0.002695
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 105428.6 date: Sat Jan 16 15:11:06 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 105418.3
Time prior to 1st pass: 105418.4
Total DFT energy = -768.367816023738
One electron energy = -2873.008564161708
Coulomb energy = 1282.493735335096
Exchange-Corr. energy = -96.329362481542
Nuclear repulsion energy = 918.476375284417
Numeric. integr. density = 100.000054846594
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000086 0.000071 0.000124
2 N -2.423414 -3.633034 -0.296668 -0.000011 0.000071 0.000044
3 O -4.411745 -3.960026 0.837169 0.000010 -0.000020 -0.000004
4 O -1.535518 -5.012191 -1.931146 -0.000003 -0.000030 -0.000041
5 C 1.108476 -0.973376 -1.394132 -0.000050 0.000022 0.000018
6 C -2.272780 0.610279 1.520791 0.000893 0.000491 0.002466
7 N -2.095799 2.845265 -0.059278 0.000194 -0.000033 0.000246
8 H -4.227953 0.086132 1.821957 -0.000002 0.000007 -0.000064
9 H -1.409299 1.069926 3.323073 -0.001085 -0.000538 -0.002766
10 N 2.238910 1.394522 -0.636224 0.000000 0.000000 0.000000
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 106529.4 date: Sat Jan 16 15:29:27 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 106518.4
Time prior to 1st pass: 106518.5
Total DFT energy = -768.367808991669
One electron energy = -2872.825806147611
Coulomb energy = 1282.401325605794
Exchange-Corr. energy = -96.327206769763
Nuclear repulsion energy = 918.383878319911
Numeric. integr. density = 100.000057418242
Total iterative time = 954.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000116 -0.000487 -0.000025
2 N -2.423414 -3.633034 -0.296668 -0.000002 0.000091 0.000051
3 O -4.411745 -3.960026 0.837169 -0.000047 -0.000053 0.000008
4 O -1.535518 -5.012191 -1.931146 -0.000003 -0.000029 -0.000024
5 C 1.108476 -0.973376 -1.394132 -0.001136 -0.000110 -0.000209
6 C -2.272780 0.610279 1.520791 -0.000073 0.000126 -0.000075
7 N -2.095799 2.845265 -0.059278 -0.000491 0.000235 0.000179
8 H -4.227953 0.086132 1.821957 0.000003 0.000010 -0.000006
9 H -1.409299 1.069926 3.333073 0.000002 -0.000013 -0.000001
10 N 2.248910 1.394522 -0.636224 0.004150 -0.000270 0.001373
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 108030.6 date: Sat Jan 16 15:54:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 108019.5
Time prior to 1st pass: 108019.6
Total DFT energy = -768.367810647702
One electron energy = -2873.075877012776
Coulomb energy = 1282.531392727830
Exchange-Corr. energy = -96.327908241271
Nuclear repulsion energy = 918.504581878515
Numeric. integr. density = 100.000051463961
Total iterative time = 954.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000293 0.000390 0.000160
2 N -2.423414 -3.633034 -0.296668 0.000052 -0.000057 -0.000113
3 O -4.411745 -3.960026 0.837169 0.000044 0.000025 0.000004
4 O -1.535518 -5.012191 -1.931146 -0.000038 0.000026 0.000011
5 C 1.108476 -0.973376 -1.394132 0.001017 0.000127 0.000219
6 C -2.272780 0.610279 1.520791 -0.000128 -0.000007 0.000030
7 N -2.095799 2.845265 -0.059278 0.000628 -0.000299 -0.000129
8 H -4.227953 0.086132 1.821957 -0.000006 0.000011 0.000007
9 H -1.409299 1.069926 3.333073 0.000014 -0.000006 -0.000007
10 N 2.228910 1.394522 -0.636224 -0.003988 0.000207 -0.001471
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 109532.3 date: Sat Jan 16 16:19:30 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 109521.0
Time prior to 1st pass: 109521.1
Total DFT energy = -768.367801445964
One electron energy = -2872.866774841910
Coulomb energy = 1282.423028074670
Exchange-Corr. energy = -96.327062537491
Nuclear repulsion energy = 918.403007858767
Numeric. integr. density = 100.000053205838
Total iterative time = 954.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000157 -0.000289 0.000101
2 N -2.423414 -3.633034 -0.296668 0.000040 0.000040 -0.000010
3 O -4.411745 -3.960026 0.837169 -0.000047 -0.000034 0.000015
4 O -1.535518 -5.012191 -1.931146 -0.000039 -0.000006 -0.000002
5 C 1.108476 -0.973376 -1.394132 -0.000285 -0.001785 -0.000109
6 C -2.272780 0.610279 1.520791 -0.000092 0.000017 0.000001
7 N -2.095799 2.845265 -0.059278 0.000237 0.000076 -0.000065
8 H -4.227953 0.086132 1.821957 0.000000 0.000010 0.000002
9 H -1.409299 1.069926 3.333073 0.000001 -0.000005 -0.000006
10 N 2.238910 1.404522 -0.636224 -0.000188 0.005759 0.000788
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 111034.4 date: Sat Jan 16 16:44:32 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 111022.4
Time prior to 1st pass: 111022.4
Total DFT energy = -768.367800779618
One electron energy = -2873.034398253035
Coulomb energy = 1282.509416660137
Exchange-Corr. energy = -96.328057766222
Nuclear repulsion energy = 918.485238579502
Numeric. integr. density = 100.000055833501
Total iterative time = 954.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000337 0.000192 0.000033
2 N -2.423414 -3.633034 -0.296668 0.000011 -0.000005 -0.000052
3 O -4.411745 -3.960026 0.837169 0.000043 0.000004 -0.000003
4 O -1.535518 -5.012191 -1.931146 -0.000001 0.000002 -0.000012
5 C 1.108476 -0.973376 -1.394132 0.000186 0.001848 0.000134
6 C -2.272780 0.610279 1.520791 -0.000109 0.000101 -0.000045
7 N -2.095799 2.845265 -0.059278 -0.000104 -0.000139 0.000114
8 H -4.227953 0.086132 1.821957 -0.000002 0.000012 -0.000001
9 H -1.409299 1.069926 3.333073 0.000014 -0.000015 -0.000002
10 N 2.238910 1.384522 -0.636224 0.000283 -0.005854 -0.000923
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 112535.2 date: Sat Jan 16 17:09:33 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 112524.1
Time prior to 1st pass: 112524.1
Total DFT energy = -768.367818915680
One electron energy = -2873.103175131731
Coulomb energy = 1282.541354355444
Exchange-Corr. energy = -96.328625710803
Nuclear repulsion energy = 918.522627571409
Numeric. integr. density = 100.000054074197
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000113 0.000060 0.000182
2 N -2.423414 -3.633034 -0.296668 0.000059 -0.000015 -0.000074
3 O -4.411745 -3.960026 0.837169 -0.000013 -0.000005 0.000016
4 O -1.535518 -5.012191 -1.931146 -0.000036 0.000000 0.000022
5 C 1.108476 -0.973376 -1.394132 -0.000431 -0.000298 -0.000682
6 C -2.272780 0.610279 1.520791 -0.000080 0.000039 -0.000044
7 N -2.095799 2.845265 -0.059278 0.000064 0.000024 0.000082
8 H -4.227953 0.086132 1.821957 -0.000009 0.000007 0.000007
9 H -1.409299 1.069926 3.333073 0.000012 -0.000003 0.000009
10 N 2.238910 1.394522 -0.626224 0.001515 0.000818 0.002068
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 113655.7 date: Sat Jan 16 17:28:13 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 113644.2
Time prior to 1st pass: 113644.2
Total DFT energy = -768.367818040894
One electron energy = -2872.796770259799
Coulomb energy = 1282.390309986079
Exchange-Corr. energy = -96.326435449141
Nuclear repulsion energy = 918.365077681967
Numeric. integr. density = 100.000054931849
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000064 -0.000161 -0.000048
2 N -2.423414 -3.633034 -0.296668 -0.000007 0.000050 0.000013
3 O -4.411745 -3.960026 0.837169 0.000007 -0.000024 -0.000003
4 O -1.535518 -5.012191 -1.931146 -0.000005 -0.000004 -0.000035
5 C 1.108476 -0.973376 -1.394132 0.000313 0.000313 0.000682
6 C -2.272780 0.610279 1.520791 -0.000120 0.000077 -0.000000
7 N -2.095799 2.845265 -0.059278 0.000066 -0.000086 -0.000034
8 H -4.227953 0.086132 1.821957 0.000006 0.000014 -0.000006
9 H -1.409299 1.069926 3.333073 0.000004 -0.000017 -0.000017
10 N 2.238910 1.394522 -0.646224 -0.001336 -0.000879 -0.002170
11 H 2.509698 -2.458484 -1.367427 0.000000 0.000000 0.000000
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 114774.4 date: Sat Jan 16 17:46:52 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 114763.6
Time prior to 1st pass: 114763.7
Total DFT energy = -768.367819624094
One electron energy = -2872.914943237114
Coulomb energy = 1282.450160925922
Exchange-Corr. energy = -96.326212477221
Nuclear repulsion energy = 918.423175164318
Numeric. integr. density = 100.000054175991
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000075 0.000080 0.000136
2 N -2.423414 -3.633034 -0.296668 -0.000091 0.000053 0.000066
3 O -4.411745 -3.960026 0.837169 0.000054 -0.000010 -0.000027
4 O -1.535518 -5.012191 -1.931146 0.000016 -0.000037 -0.000051
5 C 1.108476 -0.973376 -1.394132 -0.001865 0.001431 -0.000032
6 C -2.272780 0.610279 1.520791 -0.000133 0.000037 -0.000023
7 N -2.095799 2.845265 -0.059278 0.000062 -0.000027 0.000023
8 H -4.227953 0.086132 1.821957 -0.000001 0.000021 0.000004
9 H -1.409299 1.069926 3.333073 0.000010 -0.000010 -0.000001
10 N 2.238910 1.394522 -0.636224 0.000225 -0.000153 -0.000066
11 H 2.519698 -2.458484 -1.367427 0.001989 -0.001470 0.000011
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 115896.6 date: Sat Jan 16 18:05:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 115886.3
Time prior to 1st pass: 115886.3
Total DFT energy = -768.367819959369
One electron energy = -2872.986004828781
Coulomb energy = 1282.482033566188
Exchange-Corr. energy = -96.328861057132
Nuclear repulsion energy = 918.465012360356
Numeric. integr. density = 100.000054874846
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000255 -0.000179 -0.000002
2 N -2.423414 -3.633034 -0.296668 0.000152 -0.000019 -0.000136
3 O -4.411745 -3.960026 0.837169 -0.000064 -0.000020 0.000042
4 O -1.535518 -5.012191 -1.931146 -0.000058 0.000038 0.000042
5 C 1.108476 -0.973376 -1.394132 0.001765 -0.001464 0.000037
6 C -2.272780 0.610279 1.520791 -0.000066 0.000079 -0.000021
7 N -2.095799 2.845265 -0.059278 0.000069 -0.000035 0.000024
8 H -4.227953 0.086132 1.821957 -0.000002 0.000000 -0.000003
9 H -1.409299 1.069926 3.333073 0.000006 -0.000009 -0.000006
10 N 2.238910 1.394522 -0.636224 -0.000077 0.000092 -0.000061
11 H 2.499698 -2.458484 -1.367427 -0.001986 0.001519 -0.000001
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 117019.3 date: Sat Jan 16 18:24:17 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 117009.1
Time prior to 1st pass: 117009.1
Total DFT energy = -768.367818577486
One electron energy = -2872.990232979075
Coulomb energy = 1282.483801040242
Exchange-Corr. energy = -96.328993185021
Nuclear repulsion energy = 918.467606546368
Numeric. integr. density = 100.000054515809
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000009 0.000050 0.000044
2 N -2.423414 -3.633034 -0.296668 0.000066 0.000078 -0.000023
3 O -4.411745 -3.960026 0.837169 -0.000018 -0.000029 0.000018
4 O -1.535518 -5.012191 -1.931146 -0.000041 -0.000028 -0.000014
5 C 1.108476 -0.973376 -1.394132 0.001362 -0.002011 0.000051
6 C -2.272780 0.610279 1.520791 -0.000113 0.000039 -0.000009
7 N -2.095799 2.845265 -0.059278 0.000072 -0.000030 0.000023
8 H -4.227953 0.086132 1.821957 -0.000000 0.000017 0.000002
9 H -1.409299 1.069926 3.333073 0.000005 -0.000010 -0.000010
10 N 2.238910 1.394522 -0.636224 0.000251 -0.000298 -0.000043
11 H 2.509698 -2.448484 -1.367427 -0.001505 0.002228 -0.000063
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 118143.0 date: Sat Jan 16 18:43:01 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 118132.5
Time prior to 1st pass: 118132.6
Total DFT energy = -768.367818844938
One electron energy = -2872.910755517902
Coulomb energy = 1282.448435640706
Exchange-Corr. energy = -96.326082497433
Nuclear repulsion energy = 918.420583529691
Numeric. integr. density = 100.000054497398
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000165 -0.000150 0.000097
2 N -2.423414 -3.633034 -0.296668 -0.000018 -0.000050 -0.000042
3 O -4.411745 -3.960026 0.837169 0.000015 0.000002 -0.000005
4 O -1.535518 -5.012191 -1.931146 0.000001 0.000028 0.000003
5 C 1.108476 -0.973376 -1.394132 -0.001444 0.001993 -0.000044
6 C -2.272780 0.610279 1.520791 -0.000087 0.000079 -0.000036
7 N -2.095799 2.845265 -0.059278 0.000058 -0.000032 0.000025
8 H -4.227953 0.086132 1.821957 -0.000003 0.000004 -0.000001
9 H -1.409299 1.069926 3.333073 0.000011 -0.000010 0.000005
10 N 2.238910 1.394522 -0.636224 -0.000098 0.000240 -0.000087
11 H 2.509698 -2.468484 -1.367427 0.001495 -0.002197 0.000071
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 119265.5 date: Sat Jan 16 19:01:43 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 119255.2
Time prior to 1st pass: 119255.2
Total DFT energy = -768.367827191379
One electron energy = -2872.967131306598
Coulomb energy = 1282.473781186472
Exchange-Corr. energy = -96.327612129010
Nuclear repulsion energy = 918.453135057756
Numeric. integr. density = 100.000054326893
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000297 -0.000230 0.000015
2 N -2.423414 -3.633034 -0.296668 0.000033 0.000009 -0.000020
3 O -4.411745 -3.960026 0.837169 -0.000002 -0.000010 0.000000
4 O -1.535518 -5.012191 -1.931146 -0.000022 0.000004 -0.000011
5 C 1.108476 -0.973376 -1.394132 -0.000173 0.000138 -0.000485
6 C -2.272780 0.610279 1.520791 -0.000066 0.000085 -0.000030
7 N -2.095799 2.845265 -0.059278 0.000062 -0.000032 0.000019
8 H -4.227953 0.086132 1.821957 0.000005 0.000001 -0.000004
9 H -1.409299 1.069926 3.333073 0.000009 -0.000011 -0.000002
10 N 2.238910 1.394522 -0.636224 0.000129 -0.000124 -0.000073
11 H 2.509698 -2.458484 -1.357427 0.000024 -0.000067 0.000553
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 120388.9 date: Sat Jan 16 19:20:26 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 120378.7
Time prior to 1st pass: 120378.8
Total DFT energy = -768.367827453530
One electron energy = -2872.933579372519
Coulomb energy = 1282.458294710855
Exchange-Corr. energy = -96.327442028279
Nuclear repulsion energy = 918.434899236412
Numeric. integr. density = 100.000054722985
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 -0.000118 0.000129 0.000127
2 N -2.423414 -3.633034 -0.296668 0.000011 0.000011 -0.000047
3 O -4.411745 -3.960026 0.837169 -0.000001 -0.000016 0.000012
4 O -1.535518 -5.012191 -1.931146 -0.000018 -0.000001 0.000001
5 C 1.108476 -0.973376 -1.394132 0.000042 -0.000112 0.000481
6 C -2.272780 0.610279 1.520791 -0.000138 0.000038 -0.000016
7 N -2.095799 2.845265 -0.059278 0.000067 -0.000029 0.000026
8 H -4.227953 0.086132 1.821957 -0.000008 0.000019 0.000006
9 H -1.409299 1.069926 3.333073 0.000009 -0.000010 -0.000002
10 N 2.238910 1.394522 -0.636224 0.000022 0.000054 -0.000054
11 H 2.509698 -2.458484 -1.377427 0.000016 0.000060 -0.000540
12 H 0.367446 -0.743230 -3.299778 0.000000 0.000000 0.000000
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 121512.9 date: Sat Jan 16 19:39:11 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 121501.9
Time prior to 1st pass: 121502.0
Total DFT energy = -768.367825037111
One electron energy = -2872.950363353200
Coulomb energy = 1282.466127260412
Exchange-Corr. energy = -96.328237801343
Nuclear repulsion energy = 918.444648857020
Numeric. integr. density = 100.000053654927
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000081 -0.000126 0.000373
2 N -2.423414 -3.633034 -0.296668 0.000086 0.000081 0.000001
3 O -4.411745 -3.960026 0.837169 -0.000038 -0.000020 0.000008
4 O -1.535518 -5.012191 -1.931146 -0.000020 -0.000013 -0.000019
5 C 1.108476 -0.973376 -1.394132 -0.000918 0.000155 -0.000933
6 C -2.272780 0.610279 1.520791 -0.000090 0.000018 -0.000012
7 N -2.095799 2.845265 -0.059278 0.000080 -0.000027 0.000021
8 H -4.227953 0.086132 1.821957 0.000003 0.000013 -0.000001
9 H -1.409299 1.069926 3.333073 0.000005 -0.000005 -0.000006
10 N 2.238910 1.394522 -0.636224 -0.000018 -0.000031 -0.000190
11 H 2.509698 -2.458484 -1.367427 -0.000041 0.000019 -0.000180
12 H 0.377446 -0.743230 -3.299778 0.000984 -0.000072 0.000963
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 122638.8 date: Sat Jan 16 19:57:56 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 122627.8
Time prior to 1st pass: 122627.9
Total DFT energy = -768.367825062279
One electron energy = -2872.950418097370
Coulomb energy = 1282.465984301116
Exchange-Corr. energy = -96.326823083608
Nuclear repulsion energy = 918.443431817584
Numeric. integr. density = 100.000055347344
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000096 0.000026 -0.000233
2 N -2.423414 -3.633034 -0.296668 -0.000039 -0.000054 -0.000067
3 O -4.411745 -3.960026 0.837169 0.000036 -0.000007 0.000003
4 O -1.535518 -5.012191 -1.931146 -0.000020 0.000014 0.000008
5 C 1.108476 -0.973376 -1.394132 0.000798 -0.000143 0.000932
6 C -2.272780 0.610279 1.520791 -0.000110 0.000100 -0.000033
7 N -2.095799 2.845265 -0.059278 0.000048 -0.000034 0.000026
8 H -4.227953 0.086132 1.821957 -0.000005 0.000008 0.000001
9 H -1.409299 1.069926 3.333073 0.000012 -0.000014 -0.000000
10 N 2.238910 1.394522 -0.636224 0.000171 -0.000026 0.000061
11 H 2.509698 -2.458484 -1.367427 0.000071 -0.000014 0.000189
12 H 0.357446 -0.743230 -3.299778 -0.000993 0.000067 -0.000937
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 123764.0 date: Sat Jan 16 20:16:42 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 123753.3
Time prior to 1st pass: 123753.3
Total DFT energy = -768.367826982393
One electron energy = -2872.954309617966
Coulomb energy = 1282.467510114144
Exchange-Corr. energy = -96.327377545447
Nuclear repulsion energy = 918.446350066875
Numeric. integr. density = 100.000054793510
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000063 -0.000073 0.000116
2 N -2.423414 -3.633034 -0.296668 -0.000002 0.000081 0.000042
3 O -4.411745 -3.960026 0.837169 0.000008 -0.000018 -0.000008
4 O -1.535518 -5.012191 -1.931146 0.000000 -0.000021 -0.000040
5 C 1.108476 -0.973376 -1.394132 0.000138 -0.000541 0.000367
6 C -2.272780 0.610279 1.520791 -0.000099 0.000054 -0.000020
7 N -2.095799 2.845265 -0.059278 0.000072 -0.000038 0.000023
8 H -4.227953 0.086132 1.821957 0.000002 0.000012 0.000001
9 H -1.409299 1.069926 3.333073 0.000007 -0.000009 -0.000005
10 N 2.238910 1.394522 -0.636224 -0.000134 -0.000049 -0.000360
11 H 2.509698 -2.458484 -1.367427 0.000089 0.000007 0.000214
12 H 0.367446 -0.733230 -3.299778 -0.000070 0.000598 -0.000306
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 124890.9 date: Sat Jan 16 20:35:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 124879.3
Time prior to 1st pass: 124879.4
Total DFT energy = -768.367827081446
One electron energy = -2872.946433515754
Coulomb energy = 1282.464564905535
Exchange-Corr. energy = -96.327677089293
Nuclear repulsion energy = 918.441718618065
Numeric. integr. density = 100.000054226235
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000115 -0.000026 0.000019
2 N -2.423414 -3.633034 -0.296668 0.000045 -0.000042 -0.000095
3 O -4.411745 -3.960026 0.837169 -0.000009 -0.000011 0.000017
4 O -1.535518 -5.012191 -1.931146 -0.000039 0.000015 0.000023
5 C 1.108476 -0.973376 -1.394132 -0.000257 0.000550 -0.000352
6 C -2.272780 0.610279 1.520791 -0.000102 0.000063 -0.000024
7 N -2.095799 2.845265 -0.059278 0.000062 -0.000025 0.000027
8 H -4.227953 0.086132 1.821957 -0.000005 0.000010 0.000001
9 H -1.409299 1.069926 3.333073 0.000009 -0.000011 -0.000004
10 N 2.238910 1.394522 -0.636224 0.000284 -0.000018 0.000232
11 H 2.509698 -2.458484 -1.367427 -0.000060 -0.000002 -0.000204
12 H 0.367446 -0.753230 -3.299778 0.000066 -0.000597 0.000317
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 126016.2 date: Sat Jan 16 20:54:14 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 126004.7
Time prior to 1st pass: 126004.8
Total DFT energy = -768.367814556824
One electron energy = -2873.007951748572
Coulomb energy = 1282.492277219902
Exchange-Corr. energy = -96.329376230441
Nuclear repulsion energy = 918.477236202286
Numeric. integr. density = 100.000053071596
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000153 0.000031 -0.000184
2 N -2.423414 -3.633034 -0.296668 0.000106 -0.000003 -0.000103
3 O -4.411745 -3.960026 0.837169 -0.000041 -0.000021 0.000032
4 O -1.535518 -5.012191 -1.931146 -0.000048 0.000018 0.000033
5 C 1.108476 -0.973376 -1.394132 -0.000994 0.000299 -0.002719
6 C -2.272780 0.610279 1.520791 -0.000101 0.000076 -0.000031
7 N -2.095799 2.845265 -0.059278 0.000076 -0.000047 0.000016
8 H -4.227953 0.086132 1.821957 -0.000003 0.000010 -0.000000
9 H -1.409299 1.069926 3.333073 0.000006 -0.000014 -0.000011
10 N 2.238910 1.394522 -0.636224 -0.000012 -0.000057 -0.000098
11 H 2.509698 -2.458484 -1.367427 -0.000009 0.000021 0.000019
12 H 0.367446 -0.743230 -3.289778 0.000968 -0.000321 0.003032
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 127141.8 date: Sat Jan 16 21:12:59 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 127130.3
Time prior to 1st pass: 127130.4
Total DFT energy = -768.367814937430
One electron energy = -2872.893142893909
Coulomb energy = 1282.440010649365
Exchange-Corr. energy = -96.325709029260
Nuclear repulsion energy = 918.411026336374
Numeric. integr. density = 100.000055954745
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000024 -0.000131 0.000322
2 N -2.423414 -3.633034 -0.296668 -0.000059 0.000035 0.000041
3 O -4.411745 -3.960026 0.837169 0.000038 -0.000006 -0.000020
4 O -1.535518 -5.012191 -1.931146 0.000009 -0.000020 -0.000047
5 C 1.108476 -0.973376 -1.394132 0.000830 -0.000277 0.002644
6 C -2.272780 0.610279 1.520791 -0.000099 0.000041 -0.000015
7 N -2.095799 2.845265 -0.059278 0.000053 -0.000014 0.000032
8 H -4.227953 0.086132 1.821957 0.000002 0.000011 -0.000000
9 H -1.409299 1.069926 3.333073 0.000010 -0.000006 0.000005
10 N 2.238910 1.394522 -0.636224 0.000164 -0.000001 -0.000029
11 H 2.509698 -2.458484 -1.367427 0.000039 -0.000016 -0.000007
12 H 0.367446 -0.743230 -3.309778 -0.000934 0.000306 -0.002935
13 C 0.523053 3.594933 -0.471479 0.000000 0.000000 0.000000
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 128267.7 date: Sat Jan 16 21:31:45 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 128255.6
Time prior to 1st pass: 128255.7
Total DFT energy = -768.367810231555
One electron energy = -2872.911601353794
Coulomb energy = 1282.445952709411
Exchange-Corr. energy = -96.327349808643
Nuclear repulsion energy = 918.425188221472
Numeric. integr. density = 100.000054521032
Total iterative time = 954.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000048 0.000026 0.000087
2 N -2.423414 -3.633034 -0.296668 0.000018 -0.000002 -0.000061
3 O -4.411745 -3.960026 0.837169 -0.000027 -0.000018 0.000018
4 O -1.535518 -5.012191 -1.931146 -0.000033 0.000018 0.000024
5 C 1.108476 -0.973376 -1.394132 0.000158 -0.000016 0.000051
6 C -2.272780 0.610279 1.520791 -0.000184 -0.000083 0.000146
7 N -2.095799 2.845265 -0.059278 -0.001458 -0.000572 -0.000027
8 H -4.227953 0.086132 1.821957 0.000010 0.000022 -0.000001
9 H -1.409299 1.069926 3.333073 0.000004 -0.000009 -0.000011
10 N 2.238910 1.394522 -0.636224 -0.000792 0.000270 -0.000330
11 H 2.509698 -2.458484 -1.367427 -0.000010 -0.000044 -0.000006
12 H 0.367446 -0.743230 -3.299778 -0.000004 -0.000002 0.000013
13 C 0.533053 3.594933 -0.471479 0.004004 0.000779 0.000688
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 129782.4 date: Sat Jan 16 21:57:00 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 129771.3
Time prior to 1st pass: 129771.3
Total DFT energy = -768.367809189590
One electron energy = -2872.989926439578
Coulomb energy = 1282.486588498395
Exchange-Corr. energy = -96.327758420646
Nuclear repulsion energy = 918.463287172239
Numeric. integr. density = 100.000054640375
Total iterative time = 954.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000128 -0.000128 0.000049
2 N -2.423414 -3.633034 -0.296668 0.000033 0.000036 -0.000001
3 O -4.411745 -3.960026 0.837169 0.000022 -0.000011 -0.000006
4 O -1.535518 -5.012191 -1.931146 -0.000007 -0.000021 -0.000038
5 C 1.108476 -0.973376 -1.394132 -0.000282 0.000027 -0.000044
6 C -2.272780 0.610279 1.520791 -0.000017 0.000202 -0.000194
7 N -2.095799 2.845265 -0.059278 0.001653 0.000531 0.000070
8 H -4.227953 0.086132 1.821957 -0.000013 -0.000002 0.000003
9 H -1.409299 1.069926 3.333073 0.000012 -0.000010 0.000003
10 N 2.238910 1.394522 -0.636224 0.000926 -0.000321 0.000202
11 H 2.509698 -2.458484 -1.367427 0.000040 0.000050 0.000016
12 H 0.367446 -0.743230 -3.299778 0.000003 -0.000001 0.000004
13 C 0.513053 3.594933 -0.471479 -0.004170 -0.000814 -0.000685
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 131297.6 date: Sat Jan 16 22:22:15 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 131287.2
Time prior to 1st pass: 131287.3
Total DFT energy = -768.367803902243
One electron energy = -2872.697658175361
Coulomb energy = 1282.343029112523
Exchange-Corr. energy = -96.327213592639
Nuclear repulsion energy = 918.314038753234
Numeric. integr. density = 100.000056074451
Total iterative time = 954.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000122 -0.000010 0.000072
2 N -2.423414 -3.633034 -0.296668 -0.000013 -0.000016 -0.000038
3 O -4.411745 -3.960026 0.837169 0.000024 -0.000010 -0.000005
4 O -1.535518 -5.012191 -1.931146 -0.000016 -0.000000 -0.000007
5 C 1.108476 -0.973376 -1.394132 0.000074 -0.000274 -0.000045
6 C -2.272780 0.610279 1.520791 -0.000430 -0.000087 0.000093
7 N -2.095799 2.845265 -0.059278 -0.000129 -0.000832 0.000178
8 H -4.227953 0.086132 1.821957 0.000008 -0.000017 0.000025
9 H -1.409299 1.069926 3.333073 0.000009 -0.000006 -0.000012
10 N 2.238910 1.394522 -0.636224 0.000209 -0.001460 -0.000236
11 H 2.509698 -2.458484 -1.367427 -0.000007 -0.000015 -0.000003
12 H 0.367446 -0.743230 -3.299778 0.000006 0.000011 0.000003
13 C 0.523053 3.604933 -0.471479 0.000763 0.005251 -0.000163
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 132813.9 date: Sat Jan 16 22:47:32 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 132802.7
Time prior to 1st pass: 132802.8
Total DFT energy = -768.367803841765
One electron energy = -2873.203498992729
Coulomb energy = 1282.589409529131
Exchange-Corr. energy = -96.327882082735
Nuclear repulsion energy = 918.574167704568
Numeric. integr. density = 100.000052894545
Total iterative time = 954.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000055 -0.000090 0.000063
2 N -2.423414 -3.633034 -0.296668 0.000059 0.000048 -0.000022
3 O -4.411745 -3.960026 0.837169 -0.000026 -0.000017 0.000016
4 O -1.535518 -5.012191 -1.931146 -0.000023 -0.000003 -0.000007
5 C 1.108476 -0.973376 -1.394132 -0.000199 0.000288 0.000051
6 C -2.272780 0.610279 1.520791 0.000230 0.000208 -0.000139
7 N -2.095799 2.845265 -0.059278 0.000261 0.000769 -0.000128
8 H -4.227953 0.086132 1.821957 -0.000012 0.000038 -0.000024
9 H -1.409299 1.069926 3.333073 0.000007 -0.000014 0.000003
10 N 2.238910 1.394522 -0.636224 -0.000083 0.001421 0.000109
11 H 2.509698 -2.458484 -1.367427 0.000039 0.000020 0.000014
12 H 0.367446 -0.743230 -3.299778 -0.000007 -0.000014 0.000013
13 C 0.523053 3.584933 -0.471479 -0.000835 -0.005258 0.000147
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 134330.2 date: Sat Jan 16 23:12:48 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 134318.8
Time prior to 1st pass: 134318.9
Total DFT energy = -768.367796814027
One electron energy = -2872.988361996428
Coulomb energy = 1282.484532708353
Exchange-Corr. energy = -96.327542102911
Nuclear repulsion energy = 918.463574576960
Numeric. integr. density = 100.000053704288
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000080 -0.000062 0.000082
2 N -2.423414 -3.633034 -0.296668 0.000010 0.000017 -0.000019
3 O -4.411745 -3.960026 0.837169 0.000004 -0.000004 0.000009
4 O -1.535518 -5.012191 -1.931146 -0.000016 -0.000014 -0.000019
5 C 1.108476 -0.973376 -1.394132 0.000040 -0.000083 -0.000010
6 C -2.272780 0.610279 1.520791 0.000203 0.000144 -0.000060
7 N -2.095799 2.845265 -0.059278 0.000329 0.000212 -0.000906
8 H -4.227953 0.086132 1.821957 -0.000011 0.000059 -0.000026
9 H -1.409299 1.069926 3.333073 0.000013 -0.000015 -0.000003
10 N 2.238910 1.394522 -0.636224 -0.000049 -0.000305 -0.000831
11 H 2.509698 -2.458484 -1.367427 0.000004 -0.000035 0.000001
12 H 0.367446 -0.743230 -3.299778 -0.000003 -0.000004 -0.000014
13 C 0.523053 3.594933 -0.461479 0.000605 -0.000071 0.006641
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 135465.3 date: Sat Jan 16 23:31:43 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 135453.1
Time prior to 1st pass: 135453.1
Total DFT energy = -768.367796570376
One electron energy = -2872.911619218300
Coulomb energy = 1282.447189804641
Exchange-Corr. energy = -96.327522625699
Nuclear repulsion energy = 918.424155468982
Numeric. integr. density = 100.000055292448
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000099 -0.000036 0.000057
2 N -2.423414 -3.633034 -0.296668 0.000040 0.000012 -0.000046
3 O -4.411745 -3.960026 0.837169 -0.000009 -0.000024 0.000005
4 O -1.535518 -5.012191 -1.931146 -0.000023 0.000012 0.000007
5 C 1.108476 -0.973376 -1.394132 -0.000165 0.000087 0.000014
6 C -2.272780 0.610279 1.520791 -0.000402 -0.000026 0.000018
7 N -2.095799 2.845265 -0.059278 -0.000206 -0.000278 0.000954
8 H -4.227953 0.086132 1.821957 0.000008 -0.000038 0.000028
9 H -1.409299 1.069926 3.333073 0.000003 -0.000004 -0.000004
10 N 2.238910 1.394522 -0.636224 0.000205 0.000245 0.000698
11 H 2.509698 -2.458484 -1.367427 0.000024 0.000043 0.000008
12 H 0.367446 -0.743230 -3.299778 0.000002 0.000001 0.000029
13 C 0.523053 3.594933 -0.481479 -0.000689 0.000195 -0.006677
14 H 1.155961 4.752504 1.097815 0.000000 0.000000 0.000000
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 136599.5 date: Sat Jan 16 23:50:37 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 136587.1
Time prior to 1st pass: 136587.2
Total DFT energy = -768.367825535196
One electron energy = -2872.943309886872
Coulomb energy = 1282.462645203342
Exchange-Corr. energy = -96.326889307691
Nuclear repulsion energy = 918.439728456024
Numeric. integr. density = 100.000054641383
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000088 -0.000059 0.000072
2 N -2.423414 -3.633034 -0.296668 0.000015 0.000011 -0.000028
3 O -4.411745 -3.960026 0.837169 0.000002 -0.000012 0.000005
4 O -1.535518 -5.012191 -1.931146 -0.000018 -0.000001 -0.000008
5 C 1.108476 -0.973376 -1.394132 -0.000105 0.000030 0.000003
6 C -2.272780 0.610279 1.520791 -0.000094 0.000062 -0.000027
7 N -2.095799 2.845265 -0.059278 -0.000100 -0.000163 -0.000199
8 H -4.227953 0.086132 1.821957 -0.000002 0.000012 0.000000
9 H -1.409299 1.069926 3.333073 0.000009 -0.000016 0.000002
10 N 2.238910 1.394522 -0.636224 0.000134 0.000085 0.000067
11 H 2.509698 -2.458484 -1.367427 0.000031 0.000006 0.000010
12 H 0.367446 -0.743230 -3.299778 -0.000004 -0.000004 0.000001
13 C 0.523053 3.594933 -0.471479 -0.000730 -0.000449 -0.000593
14 H 1.165961 4.752504 1.097815 0.000869 0.000461 0.000685
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 137735.1 date: Sun Jan 17 00:09:33 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 137722.6
Time prior to 1st pass: 137722.6
Total DFT energy = -768.367825682429
One electron energy = -2872.957514438331
Coulomb energy = 1282.469485907583
Exchange-Corr. energy = -96.328172586453
Nuclear repulsion energy = 918.448375434771
Numeric. integr. density = 100.000054335949
Total iterative time = 572.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000088 -0.000043 0.000066
2 N -2.423414 -3.633034 -0.296668 0.000034 0.000020 -0.000035
3 O -4.411745 -3.960026 0.837169 -0.000005 -0.000016 0.000007
4 O -1.535518 -5.012191 -1.931146 -0.000023 0.000000 -0.000004
5 C 1.108476 -0.973376 -1.394132 -0.000021 -0.000018 0.000003
6 C -2.272780 0.610279 1.520791 -0.000106 0.000055 -0.000019
7 N -2.095799 2.845265 -0.059278 0.000224 0.000103 0.000249
8 H -4.227953 0.086132 1.821957 -0.000000 0.000009 0.000001
9 H -1.409299 1.069926 3.333073 0.000008 -0.000004 -0.000008
10 N 2.238910 1.394522 -0.636224 0.000022 -0.000158 -0.000199
11 H 2.509698 -2.458484 -1.367427 -0.000000 -0.000001 0.000001
12 H 0.367446 -0.743230 -3.299778 0.000002 0.000000 0.000015
13 C 0.523053 3.594933 -0.471479 0.000617 0.000465 0.000575
14 H 1.145961 4.752504 1.097815 -0.000851 -0.000434 -0.000668
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 138872.4 date: Sun Jan 17 00:28:30 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 138858.9
Time prior to 1st pass: 138859.0
Total DFT energy = -768.367822258252
One electron energy = -2872.899620152818
Coulomb energy = 1282.441844627470
Exchange-Corr. energy = -96.326332427620
Nuclear repulsion energy = 918.416285694716
Numeric. integr. density = 100.000054506257
Total iterative time = 572.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000090 -0.000045 0.000075
2 N -2.423414 -3.633034 -0.296668 0.000028 -0.000001 -0.000046
3 O -4.411745 -3.960026 0.837169 -0.000003 -0.000011 0.000008
4 O -1.535518 -5.012191 -1.931146 -0.000025 0.000010 0.000006
5 C 1.108476 -0.973376 -1.394132 -0.000006 -0.000017 -0.000006
6 C -2.272780 0.610279 1.520791 -0.000100 0.000048 -0.000028
7 N -2.095799 2.845265 -0.059278 0.000005 -0.000050 -0.000037
8 H -4.227953 0.086132 1.821957 -0.000004 0.000011 0.000003
9 H -1.409299 1.069926 3.333073 0.000009 -0.000010 0.000005
10 N 2.238910 1.394522 -0.636224 0.000063 -0.000278 -0.000275
11 H 2.509698 -2.458484 -1.367427 0.000000 -0.000003 0.000001
12 H 0.367446 -0.743230 -3.299778 0.000000 -0.000000 0.000008
13 C 0.523053 3.594933 -0.471479 -0.000484 -0.001311 -0.001110
14 H 1.155961 4.762504 1.097815 0.000458 0.001521 0.001285
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 140007.6 date: Sun Jan 17 00:47:25 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 139994.0
Time prior to 1st pass: 139994.1
Total DFT energy = -768.367822414513
One electron energy = -2873.001211633302
Coulomb energy = 1282.490255284397
Exchange-Corr. energy = -96.328735494227
Nuclear repulsion energy = 918.471869428619
Numeric. integr. density = 100.000054521707
Total iterative time = 572.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000087 -0.000053 0.000061
2 N -2.423414 -3.633034 -0.296668 0.000025 0.000039 -0.000015
3 O -4.411745 -3.960026 0.837169 -0.000003 -0.000019 0.000005
4 O -1.535518 -5.012191 -1.931146 -0.000015 -0.000014 -0.000020
5 C 1.108476 -0.973376 -1.394132 -0.000117 0.000027 0.000012
6 C -2.272780 0.610279 1.520791 -0.000102 0.000069 -0.000016
7 N -2.095799 2.845265 -0.059278 0.000136 -0.000011 0.000088
8 H -4.227953 0.086132 1.821957 0.000000 0.000009 -0.000002
9 H -1.409299 1.069926 3.333073 0.000006 -0.000011 -0.000015
10 N 2.238910 1.394522 -0.636224 0.000083 0.000217 0.000149
11 H 2.509698 -2.458484 -1.367427 0.000029 0.000009 0.000009
12 H 0.367446 -0.743230 -3.299778 -0.000001 -0.000003 0.000011
13 C 0.523053 3.594933 -0.471479 0.000391 0.001339 0.001117
14 H 1.155961 4.742504 1.097815 -0.000458 -0.001501 -0.001295
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 141144.0 date: Sun Jan 17 01:06:22 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 141130.3
Time prior to 1st pass: 141130.4
Total DFT energy = -768.367818427543
One electron energy = -2872.922658418238
Coulomb energy = 1282.452907625538
Exchange-Corr. energy = -96.326078054038
Nuclear repulsion energy = 918.428010419195
Numeric. integr. density = 100.000054190530
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000084 -0.000057 0.000070
2 N -2.423414 -3.633034 -0.296668 0.000018 0.000011 -0.000031
3 O -4.411745 -3.960026 0.837169 0.000004 -0.000012 0.000003
4 O -1.535518 -5.012191 -1.931146 -0.000020 0.000002 -0.000004
5 C 1.108476 -0.973376 -1.394132 -0.000061 0.000005 -0.000002
6 C -2.272780 0.610279 1.520791 -0.000099 0.000062 -0.000031
7 N -2.095799 2.845265 -0.059278 0.000048 0.000013 0.000096
8 H -4.227953 0.086132 1.821957 -0.000000 0.000010 0.000003
9 H -1.409299 1.069926 3.333073 0.000013 -0.000006 0.000004
10 N 2.238910 1.394522 -0.636224 0.000083 -0.000051 -0.000073
11 H 2.509698 -2.458484 -1.367427 0.000015 0.000004 0.000005
12 H 0.367446 -0.743230 -3.299778 -0.000002 -0.000000 0.000001
13 C 0.523053 3.594933 -0.471479 -0.000640 -0.001168 -0.002183
14 H 1.155961 4.752504 1.107815 0.000683 0.001283 0.002268
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 142279.9 date: Sun Jan 17 01:25:17 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 142265.7
Time prior to 1st pass: 142265.7
Total DFT energy = -768.367818481701
One electron energy = -2872.978205761470
Coulomb energy = 1282.479242017124
Exchange-Corr. energy = -96.328997198230
Nuclear repulsion energy = 918.460142460875
Numeric. integr. density = 100.000054757181
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000094 -0.000043 0.000067
2 N -2.423414 -3.633034 -0.296668 0.000035 0.000023 -0.000034
3 O -4.411745 -3.960026 0.837169 -0.000009 -0.000017 0.000010
4 O -1.535518 -5.012191 -1.931146 -0.000020 -0.000003 -0.000008
5 C 1.108476 -0.973376 -1.394132 -0.000062 0.000005 0.000006
6 C -2.272780 0.610279 1.520791 -0.000101 0.000054 -0.000014
7 N -2.095799 2.845265 -0.059278 0.000081 -0.000076 -0.000049
8 H -4.227953 0.086132 1.821957 -0.000002 0.000011 -0.000003
9 H -1.409299 1.069926 3.333073 0.000004 -0.000014 -0.000011
10 N 2.238910 1.394522 -0.636224 0.000067 -0.000011 -0.000056
11 H 2.509698 -2.458484 -1.367427 0.000011 0.000004 0.000005
12 H 0.367446 -0.743230 -3.299778 0.000002 -0.000003 0.000018
13 C 0.523053 3.594933 -0.471479 0.000557 0.001228 0.002202
14 H 1.155961 4.752504 1.087815 -0.000692 -0.001295 -0.002287
15 H 0.607730 4.686687 -2.206663 0.000000 0.000000 0.000000
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 143415.6 date: Sun Jan 17 01:44:13 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 143401.3
Time prior to 1st pass: 143401.4
Total DFT energy = -768.367826932991
One electron energy = -2872.945075147167
Coulomb energy = 1282.464616661679
Exchange-Corr. energy = -96.327476351172
Nuclear repulsion energy = 918.440107903669
Numeric. integr. density = 100.000054365192
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000094 -0.000047 0.000072
2 N -2.423414 -3.633034 -0.296668 0.000017 0.000004 -0.000032
3 O -4.411745 -3.960026 0.837169 0.000004 -0.000013 0.000003
4 O -1.535518 -5.012191 -1.931146 -0.000018 0.000001 -0.000007
5 C 1.108476 -0.973376 -1.394132 -0.000077 -0.000008 -0.000007
6 C -2.272780 0.610279 1.520791 -0.000172 0.000057 -0.000025
7 N -2.095799 2.845265 -0.059278 -0.000019 -0.000237 0.000330
8 H -4.227953 0.086132 1.821957 0.000002 -0.000004 0.000011
9 H -1.409299 1.069926 3.333073 0.000011 -0.000007 -0.000003
10 N 2.238910 1.394522 -0.636224 0.000014 0.000128 -0.000233
11 H 2.509698 -2.458484 -1.367427 0.000019 0.000000 0.000004
12 H 0.367446 -0.743230 -3.299778 0.000001 -0.000001 0.000004
13 C 0.523053 3.594933 -0.471479 -0.000521 -0.000049 0.000063
14 H 1.155961 4.752504 1.097815 0.000028 0.000064 -0.000069
15 H 0.617730 4.686687 -2.206663 0.000636 0.000047 -0.000137
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 144552.1 date: Sun Jan 17 02:03:10 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 144538.5
Time prior to 1st pass: 144538.5
Total DFT energy = -768.367827022229
One electron energy = -2872.955671272536
Coulomb energy = 1282.467461421525
Exchange-Corr. energy = -96.327578470319
Nuclear repulsion energy = 918.447961299101
Numeric. integr. density = 100.000054716935
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000083 -0.000055 0.000068
2 N -2.423414 -3.633034 -0.296668 0.000032 0.000023 -0.000034
3 O -4.411745 -3.960026 0.837169 -0.000008 -0.000014 0.000010
4 O -1.535518 -5.012191 -1.931146 -0.000022 -0.000000 -0.000003
5 C 1.108476 -0.973376 -1.394132 -0.000048 0.000016 0.000011
6 C -2.272780 0.610279 1.520791 -0.000029 0.000060 -0.000021
7 N -2.095799 2.845265 -0.059278 0.000145 0.000177 -0.000282
8 H -4.227953 0.086132 1.821957 -0.000005 0.000025 -0.000010
9 H -1.409299 1.069926 3.333073 0.000007 -0.000012 -0.000003
10 N 2.238910 1.394522 -0.636224 0.000135 -0.000188 0.000099
11 H 2.509698 -2.458484 -1.367427 0.000011 0.000005 0.000006
12 H 0.367446 -0.743230 -3.299778 -0.000002 -0.000003 0.000012
13 C 0.523053 3.594933 -0.471479 0.000415 0.000062 -0.000071
14 H 1.155961 4.752504 1.097815 -0.000014 -0.000037 0.000089
15 H 0.597730 4.686687 -2.206663 -0.000613 -0.000025 0.000136
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 145688.2 date: Sun Jan 17 02:22:06 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 145675.2
Time prior to 1st pass: 145675.3
Total DFT energy = -768.367823205917
One electron energy = -2872.903845058824
Coulomb energy = 1282.443232236585
Exchange-Corr. energy = -96.326381213501
Nuclear repulsion energy = 918.419170829823
Numeric. integr. density = 100.000054565647
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000093 -0.000053 0.000066
2 N -2.423414 -3.633034 -0.296668 0.000008 0.000016 -0.000021
3 O -4.411745 -3.960026 0.837169 0.000008 -0.000012 0.000001
4 O -1.535518 -5.012191 -1.931146 -0.000017 -0.000001 -0.000008
5 C 1.108476 -0.973376 -1.394132 -0.000058 -0.000006 0.000022
6 C -2.272780 0.610279 1.520791 -0.000124 0.000064 -0.000023
7 N -2.095799 2.845265 -0.059278 -0.000017 -0.000096 0.000133
8 H -4.227953 0.086132 1.821957 0.000001 0.000007 0.000005
9 H -1.409299 1.069926 3.333073 0.000010 -0.000009 0.000002
10 N 2.238910 1.394522 -0.636224 0.000194 -0.000201 0.000110
11 H 2.509698 -2.458484 -1.367427 0.000013 0.000004 0.000002
12 H 0.367446 -0.743230 -3.299778 -0.000003 -0.000002 0.000002
13 C 0.523053 3.594933 -0.471479 -0.000156 -0.001153 0.001108
14 H 1.155961 4.752504 1.097815 0.000032 0.000137 -0.000130
15 H 0.607730 4.696687 -2.206663 0.000047 0.001336 -0.001297
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 146825.2 date: Sun Jan 17 02:41:03 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 146811.7
Time prior to 1st pass: 146811.8
Total DFT energy = -768.367823359333
One electron energy = -2872.996981610120
Coulomb energy = 1282.488872029599
Exchange-Corr. energy = -96.328685605354
Nuclear repulsion energy = 918.468971826543
Numeric. integr. density = 100.000054483655
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000084 -0.000046 0.000072
2 N -2.423414 -3.633034 -0.296668 0.000046 0.000017 -0.000045
3 O -4.411745 -3.960026 0.837169 -0.000014 -0.000017 0.000013
4 O -1.535518 -5.012191 -1.931146 -0.000023 0.000001 -0.000003
5 C 1.108476 -0.973376 -1.394132 -0.000062 0.000014 -0.000019
6 C -2.272780 0.610279 1.520791 -0.000077 0.000052 -0.000021
7 N -2.095799 2.845265 -0.059278 0.000152 0.000035 -0.000087
8 H -4.227953 0.086132 1.821957 -0.000005 0.000014 -0.000004
9 H -1.409299 1.069926 3.333073 0.000007 -0.000012 -0.000009
10 N 2.238910 1.394522 -0.636224 -0.000050 0.000144 -0.000238
11 H 2.509698 -2.458484 -1.367427 0.000014 0.000004 0.000008
12 H 0.367446 -0.743230 -3.299778 0.000003 -0.000001 0.000019
13 C 0.523053 3.594933 -0.471479 0.000056 0.001175 -0.001150
14 H 1.155961 4.752504 1.097815 -0.000021 -0.000113 0.000148
15 H 0.607730 4.676687 -2.206663 -0.000026 -0.001322 0.001333
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 147961.8 date: Sun Jan 17 02:59:59 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 147948.6
Time prior to 1st pass: 147948.7
Total DFT energy = -768.367816449658
One electron energy = -2872.991063398022
Coulomb energy = 1282.485954932803
Exchange-Corr. energy = -96.329177468587
Nuclear repulsion energy = 918.466469484148
Numeric. integr. density = 100.000054508765
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000092 -0.000039 0.000064
2 N -2.423414 -3.633034 -0.296668 0.000026 0.000023 -0.000028
3 O -4.411745 -3.960026 0.837169 -0.000007 -0.000016 0.000008
4 O -1.535518 -5.012191 -1.931146 -0.000019 -0.000006 -0.000012
5 C 1.108476 -0.973376 -1.394132 -0.000052 0.000015 0.000003
6 C -2.272780 0.610279 1.520791 -0.000091 0.000045 -0.000017
7 N -2.095799 2.845265 -0.059278 0.000077 -0.000006 -0.000033
8 H -4.227953 0.086132 1.821957 -0.000003 0.000012 0.000001
9 H -1.409299 1.069926 3.333073 0.000005 -0.000014 -0.000008
10 N 2.238910 1.394522 -0.636224 0.000040 -0.000065 0.000041
11 H 2.509698 -2.458484 -1.367427 0.000015 0.000001 0.000007
12 H 0.367446 -0.743230 -3.299778 0.000001 -0.000001 0.000016
13 C 0.523053 3.594933 -0.471479 0.000108 0.001251 -0.002563
14 H 1.155961 4.752504 1.097815 0.000024 0.000128 -0.000181
15 H 0.607730 4.686687 -2.196663 -0.000127 -0.001332 0.002680
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 149098.5 date: Sun Jan 17 03:18:56 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 149085.4
Time prior to 1st pass: 149085.5
Total DFT energy = -768.367816650420
One electron energy = -2872.909873812021
Coulomb energy = 1282.446228142715
Exchange-Corr. energy = -96.325901533870
Nuclear repulsion energy = 918.421730552756
Numeric. integr. density = 100.000054516488
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000086 -0.000060 0.000073
2 N -2.423414 -3.633034 -0.296668 0.000027 0.000010 -0.000036
3 O -4.411745 -3.960026 0.837169 0.000000 -0.000013 0.000005
4 O -1.535518 -5.012191 -1.931146 -0.000021 0.000004 -0.000001
5 C 1.108476 -0.973376 -1.394132 -0.000070 -0.000005 0.000001
6 C -2.272780 0.610279 1.520791 -0.000111 0.000071 -0.000027
7 N -2.095799 2.845265 -0.059278 0.000058 -0.000055 0.000081
8 H -4.227953 0.086132 1.821957 -0.000000 0.000009 -0.000000
9 H -1.409299 1.069926 3.333073 0.000011 -0.000007 0.000000
10 N 2.238910 1.394522 -0.636224 0.000106 0.000005 -0.000167
11 H 2.509698 -2.458484 -1.367427 0.000012 0.000006 0.000004
12 H 0.367446 -0.743230 -3.299778 -0.000001 -0.000002 0.000004
13 C 0.523053 3.594933 -0.471479 -0.000208 -0.001183 0.002487
14 H 1.155961 4.752504 1.097815 -0.000012 -0.000102 0.000196
15 H 0.607730 4.686687 -2.216663 0.000146 0.001300 -0.002611
16 N 4.204245 1.266510 1.152925 0.000000 0.000000 0.000000
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 150235.5 date: Sun Jan 17 03:37:53 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 150222.0
Time prior to 1st pass: 150222.1
Total DFT energy = -768.367807261634
One electron energy = -2872.819927040054
Coulomb energy = 1282.406290070680
Exchange-Corr. energy = -96.328472655287
Nuclear repulsion energy = 918.374302363027
Numeric. integr. density = 100.000053879790
Total iterative time = 954.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000119 0.000038 0.000070
2 N -2.423414 -3.633034 -0.296668 -0.000004 -0.000049 -0.000058
3 O -4.411745 -3.960026 0.837169 0.000040 0.000013 -0.000002
4 O -1.535518 -5.012191 -1.931146 -0.000016 0.000029 0.000002
5 C 1.108476 -0.973376 -1.394132 -0.000259 -0.000287 -0.000179
6 C -2.272780 0.610279 1.520791 -0.000115 0.000065 -0.000006
7 N -2.095799 2.845265 -0.059278 0.000102 -0.000036 -0.000017
8 H -4.227953 0.086132 1.821957 -0.000000 0.000009 0.000003
9 H -1.409299 1.069926 3.333073 0.000007 -0.000012 0.000004
10 N 2.238910 1.394522 -0.636224 -0.000879 0.000057 -0.000136
11 H 2.509698 -2.458484 -1.367427 0.000026 0.000044 0.000028
12 H 0.367446 -0.743230 -3.299778 0.000013 0.000046 0.000028
13 C 0.523053 3.594933 -0.471479 -0.000370 0.000191 -0.000097
14 H 1.155961 4.752504 1.097815 0.000038 -0.000022 -0.000005
15 H 0.607730 4.686687 -2.206663 0.000043 -0.000030 0.000011
16 N 4.214245 1.266510 1.152925 0.004605 -0.000697 0.001441
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 151755.6 date: Sun Jan 17 04:03:13 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 151742.9
Time prior to 1st pass: 151743.0
Total DFT energy = -768.367806217300
One electron energy = -2873.080383729465
Coulomb energy = 1282.525587605749
Exchange-Corr. energy = -96.326623681789
Nuclear repulsion energy = 918.513613588205
Numeric. integr. density = 100.000055124512
Total iterative time = 954.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000055 -0.000138 0.000064
2 N -2.423414 -3.633034 -0.296668 0.000060 0.000089 -0.000003
3 O -4.411745 -3.960026 0.837169 -0.000046 -0.000043 0.000014
4 O -1.535518 -5.012191 -1.931146 -0.000026 -0.000032 -0.000015
5 C 1.108476 -0.973376 -1.394132 0.000137 0.000298 0.000188
6 C -2.272780 0.610279 1.520791 -0.000085 0.000052 -0.000039
7 N -2.095799 2.845265 -0.059278 0.000032 -0.000027 0.000067
8 H -4.227953 0.086132 1.821957 -0.000002 0.000011 -0.000002
9 H -1.409299 1.069926 3.333073 0.000008 -0.000008 -0.000012
10 N 2.238910 1.394522 -0.636224 0.001066 -0.000131 0.000040
11 H 2.509698 -2.458484 -1.367427 0.000004 -0.000038 -0.000017
12 H 0.367446 -0.743230 -3.299778 -0.000013 -0.000048 -0.000009
13 C 0.523053 3.594933 -0.471479 0.000267 -0.000173 0.000083
14 H 1.155961 4.752504 1.097815 -0.000028 0.000046 0.000019
15 H 0.607730 4.686687 -2.206663 -0.000021 0.000044 0.000001
16 N 4.194245 1.266510 1.152925 -0.004758 0.000723 -0.001427
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 153276.5 date: Sun Jan 17 04:28:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 153264.4
Time prior to 1st pass: 153264.5
Total DFT energy = -768.367782721591
One electron energy = -2872.922104330621
Coulomb energy = 1282.452550080539
Exchange-Corr. energy = -96.327499852756
Nuclear repulsion energy = 918.429271381247
Numeric. integr. density = 100.000054760110
Total iterative time = 954.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000111 -0.000084 0.000061
2 N -2.423414 -3.633034 -0.296668 -0.000052 0.000009 0.000004
3 O -4.411745 -3.960026 0.837169 0.000025 -0.000015 -0.000011
4 O -1.535518 -5.012191 -1.931146 -0.000005 -0.000022 -0.000019
5 C 1.108476 -0.973376 -1.394132 -0.000319 0.000182 -0.000224
6 C -2.272780 0.610279 1.520791 -0.000117 0.000098 -0.000008
7 N -2.095799 2.845265 -0.059278 0.000103 -0.000066 0.000001
8 H -4.227953 0.086132 1.821957 0.000003 0.000009 -0.000002
9 H -1.409299 1.069926 3.333073 0.000007 -0.000005 -0.000011
10 N 2.238910 1.394522 -0.636224 0.000214 -0.001458 -0.000205
11 H 2.509698 -2.458484 -1.367427 0.000017 -0.000037 -0.000017
12 H 0.367446 -0.743230 -3.299778 -0.000005 -0.000075 0.000001
13 C 0.523053 3.594933 -0.471479 0.000055 0.000091 0.000297
14 H 1.155961 4.752504 1.097815 0.000048 -0.000033 -0.000004
15 H 0.607730 4.686687 -2.206663 0.000057 -0.000042 -0.000009
16 N 4.204245 1.276510 1.152925 -0.000670 0.009452 0.001068
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 154796.8 date: Sun Jan 17 04:53:54 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 154785.6
Time prior to 1st pass: 154785.6
Total DFT energy = -768.367783203535
One electron energy = -2872.980422003639
Coulomb energy = 1282.480570603653
Exchange-Corr. energy = -96.327683103374
Nuclear repulsion energy = 918.459751299825
Numeric. integr. density = 100.000054261746
Total iterative time = 954.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000063 -0.000018 0.000074
2 N -2.423414 -3.633034 -0.296668 0.000102 0.000027 -0.000064
3 O -4.411745 -3.960026 0.837169 -0.000028 -0.000014 0.000023
4 O -1.535518 -5.012191 -1.931146 -0.000035 0.000019 0.000006
5 C 1.108476 -0.973376 -1.394132 0.000197 -0.000169 0.000232
6 C -2.272780 0.610279 1.520791 -0.000085 0.000020 -0.000037
7 N -2.095799 2.845265 -0.059278 0.000030 0.000002 0.000050
8 H -4.227953 0.086132 1.821957 -0.000005 0.000012 0.000002
9 H -1.409299 1.069926 3.333073 0.000008 -0.000015 0.000002
10 N 2.238910 1.394522 -0.636224 -0.000061 0.001386 0.000081
11 H 2.509698 -2.458484 -1.367427 0.000015 0.000041 0.000028
12 H 0.367446 -0.743230 -3.299778 0.000003 0.000071 0.000016
13 C 0.523053 3.594933 -0.471479 -0.000159 -0.000068 -0.000314
14 H 1.155961 4.752504 1.097815 -0.000036 0.000056 0.000018
15 H 0.607730 4.686687 -2.206663 -0.000035 0.000058 0.000021
16 N 4.204245 1.256510 1.152925 0.000683 -0.009421 -0.000933
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 156317.6 date: Sun Jan 17 05:19:15 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 156307.0
Time prior to 1st pass: 156307.1
Total DFT energy = -768.367811249508
One electron energy = -2872.921145663290
Coulomb energy = 1282.455978772531
Exchange-Corr. energy = -96.328329214852
Nuclear repulsion energy = 918.425684856103
Numeric. integr. density = 100.000054776783
Total iterative time = 954.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000136 0.000052 0.000112
2 N -2.423414 -3.633034 -0.296668 0.000009 -0.000037 -0.000056
3 O -4.411745 -3.960026 0.837169 0.000034 0.000013 -0.000005
4 O -1.535518 -5.012191 -1.931146 -0.000013 0.000016 0.000000
5 C 1.108476 -0.973376 -1.394132 -0.000143 -0.000178 -0.000294
6 C -2.272780 0.610279 1.520791 -0.000110 0.000047 0.000028
7 N -2.095799 2.845265 -0.059278 0.000224 -0.000114 -0.000056
8 H -4.227953 0.086132 1.821957 -0.000001 0.000011 -0.000004
9 H -1.409299 1.069926 3.333073 0.000016 -0.000010 -0.000006
10 N 2.238910 1.394522 -0.636224 -0.000241 -0.000273 -0.000656
11 H 2.509698 -2.458484 -1.367427 0.000022 0.000019 0.000017
12 H 0.367446 -0.743230 -3.299778 -0.000021 -0.000027 0.000028
13 C 0.523053 3.594933 -0.471479 -0.000116 0.000344 -0.000017
14 H 1.155961 4.752504 1.097815 0.000033 -0.000036 0.000017
15 H 0.607730 4.686687 -2.206663 0.000010 -0.000002 0.000017
16 N 4.204245 1.266510 1.162925 0.001362 0.001064 0.003758
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 157838.6 date: Sun Jan 17 05:44:36 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 157829.0
Time prior to 1st pass: 157829.0
Total DFT energy = -768.367811397897
One electron energy = -2872.978756352893
Coulomb energy = 1282.475914572789
Exchange-Corr. energy = -96.326758027059
Nuclear repulsion energy = 918.461788409266
Numeric. integr. density = 100.000054253528
Total iterative time = 954.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000039 -0.000152 0.000024
2 N -2.423414 -3.633034 -0.296668 0.000039 0.000071 -0.000003
3 O -4.411745 -3.960026 0.837169 -0.000037 -0.000042 0.000016
4 O -1.535518 -5.012191 -1.931146 -0.000027 -0.000020 -0.000014
5 C 1.108476 -0.973376 -1.394132 0.000022 0.000191 0.000300
6 C -2.272780 0.610279 1.520791 -0.000090 0.000071 -0.000073
7 N -2.095799 2.845265 -0.059278 -0.000092 0.000052 0.000106
8 H -4.227953 0.086132 1.821957 -0.000001 0.000010 0.000005
9 H -1.409299 1.069926 3.333073 -0.000001 -0.000010 -0.000001
10 N 2.238910 1.394522 -0.636224 0.000422 0.000202 0.000551
11 H 2.509698 -2.458484 -1.367427 0.000010 -0.000015 -0.000006
12 H 0.367446 -0.743230 -3.299778 0.000020 0.000024 -0.000011
13 C 0.523053 3.594933 -0.471479 0.000013 -0.000320 0.000001
14 H 1.155961 4.752504 1.097815 -0.000023 0.000061 -0.000002
15 H 0.607730 4.686687 -2.206663 0.000012 0.000018 -0.000006
16 N 4.204245 1.266510 1.142925 -0.001492 -0.000980 -0.003747
17 O 5.171839 -0.791730 1.517157 0.000000 0.000000 0.000000
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 159358.9 date: Sun Jan 17 06:09:57 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 159350.1
Time prior to 1st pass: 159350.2
Total DFT energy = -768.367820393211
One electron energy = -2872.641180924570
Coulomb energy = 1282.310133335217
Exchange-Corr. energy = -96.325436811394
Nuclear repulsion energy = 918.288664007536
Numeric. integr. density = 100.000053777711
Total iterative time = 954.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000086 -0.000076 0.000066
2 N -2.423414 -3.633034 -0.296668 0.000029 0.000031 -0.000017
3 O -4.411745 -3.960026 0.837169 -0.000008 -0.000019 0.000005
4 O -1.535518 -5.012191 -1.931146 -0.000019 -0.000012 -0.000013
5 C 1.108476 -0.973376 -1.394132 -0.000071 0.000054 -0.000016
6 C -2.272780 0.610279 1.520791 -0.000100 0.000069 -0.000034
7 N -2.095799 2.845265 -0.059278 0.000050 -0.000026 0.000041
8 H -4.227953 0.086132 1.821957 -0.000001 0.000009 0.000001
9 H -1.409299 1.069926 3.333073 0.000008 -0.000009 -0.000002
10 N 2.238910 1.394522 -0.636224 -0.000217 0.000442 -0.000348
11 H 2.509698 -2.458484 -1.367427 -0.000032 0.000001 -0.000024
12 H 0.367446 -0.743230 -3.299778 -0.000009 0.000000 0.000008
13 C 0.523053 3.594933 -0.471479 -0.000018 -0.000011 -0.000101
14 H 1.155961 4.752504 1.097815 0.000004 0.000013 0.000010
15 H 0.607730 4.686687 -2.206663 -0.000013 0.000031 0.000010
16 N 4.204245 1.266510 1.152925 -0.001898 0.001474 -0.000465
17 O 5.181839 -0.791730 1.517157 0.001894 -0.002007 0.000812
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 160880.0 date: Sun Jan 17 06:35:18 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 160871.9
Time prior to 1st pass: 160872.0
Total DFT energy = -768.367821266883
One electron energy = -2873.259622499190
Coulomb energy = 1282.622094823985
Exchange-Corr. energy = -96.329663808167
Nuclear repulsion energy = 918.599370216489
Numeric. integr. density = 100.000055274568
Total iterative time = 954.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000089 -0.000024 0.000069
2 N -2.423414 -3.633034 -0.296668 0.000021 0.000005 -0.000044
3 O -4.411745 -3.960026 0.837169 0.000005 -0.000010 0.000007
4 O -1.535518 -5.012191 -1.931146 -0.000020 0.000009 -0.000001
5 C 1.108476 -0.973376 -1.394132 -0.000054 -0.000042 0.000022
6 C -2.272780 0.610279 1.520791 -0.000101 0.000049 -0.000010
7 N -2.095799 2.845265 -0.059278 0.000083 -0.000037 0.000008
8 H -4.227953 0.086132 1.821957 -0.000001 0.000012 0.000000
9 H -1.409299 1.069926 3.333073 0.000008 -0.000011 -0.000006
10 N 2.238910 1.394522 -0.636224 0.000369 -0.000518 0.000224
11 H 2.509698 -2.458484 -1.367427 0.000063 0.000003 0.000036
12 H 0.367446 -0.743230 -3.299778 0.000007 -0.000003 0.000009
13 C 0.523053 3.594933 -0.471479 -0.000087 0.000032 0.000085
14 H 1.155961 4.752504 1.097815 0.000007 0.000010 0.000004
15 H 0.607730 4.686687 -2.206663 0.000035 -0.000015 0.000001
16 N 4.204245 1.266510 1.152925 0.001790 -0.001454 0.000511
17 O 5.161839 -0.791730 1.517157 -0.001825 0.001987 -0.000880
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 162401.9 date: Sun Jan 17 07:00:40 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 162394.6
Time prior to 1st pass: 162394.7
Total DFT energy = -768.367803078976
One electron energy = -2873.247961807493
Coulomb energy = 1282.615847033008
Exchange-Corr. energy = -96.331826751976
Nuclear repulsion energy = 918.596138447485
Numeric. integr. density = 100.000054869605
Total iterative time = 954.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000084 -0.000007 0.000071
2 N -2.423414 -3.633034 -0.296668 0.000047 0.000007 -0.000049
3 O -4.411745 -3.960026 0.837169 -0.000005 -0.000008 0.000011
4 O -1.535518 -5.012191 -1.931146 -0.000027 0.000010 0.000001
5 C 1.108476 -0.973376 -1.394132 -0.000085 -0.000083 -0.000064
6 C -2.272780 0.610279 1.520791 -0.000096 0.000025 -0.000013
7 N -2.095799 2.845265 -0.059278 0.000093 -0.000042 0.000000
8 H -4.227953 0.086132 1.821957 -0.000004 0.000013 0.000000
9 H -1.409299 1.069926 3.333073 0.000010 -0.000012 -0.000002
10 N 2.238910 1.394522 -0.636224 0.000443 -0.000183 0.000247
11 H 2.509698 -2.458484 -1.367427 0.000004 0.000039 0.000014
12 H 0.367446 -0.743230 -3.299778 -0.000014 0.000022 0.000010
13 C 0.523053 3.594933 -0.471479 -0.000066 0.000039 -0.000001
14 H 1.155961 4.752504 1.097815 -0.000003 0.000020 0.000013
15 H 0.607730 4.686687 -2.206663 0.000020 0.000007 0.000007
16 N 4.204245 1.266510 1.152925 0.001422 -0.004199 0.000480
17 O 5.171839 -0.781730 1.517157 -0.002003 0.005457 -0.000603
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 163924.0 date: Sun Jan 17 07:26:02 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 163917.0
Time prior to 1st pass: 163917.1
Total DFT energy = -768.367803265190
One electron energy = -2872.654302568080
Coulomb energy = 1282.317117863061
Exchange-Corr. energy = -96.323322537901
Nuclear repulsion energy = 918.292703977729
Numeric. integr. density = 100.000054164131
Total iterative time = 954.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000092 -0.000092 0.000065
2 N -2.423414 -3.633034 -0.296668 0.000003 0.000029 -0.000012
3 O -4.411745 -3.960026 0.837169 0.000001 -0.000022 0.000001
4 O -1.535518 -5.012191 -1.931146 -0.000013 -0.000014 -0.000015
5 C 1.108476 -0.973376 -1.394132 -0.000038 0.000095 0.000070
6 C -2.272780 0.610279 1.520791 -0.000106 0.000093 -0.000032
7 N -2.095799 2.845265 -0.059278 0.000040 -0.000021 0.000049
8 H -4.227953 0.086132 1.821957 0.000001 0.000008 0.000001
9 H -1.409299 1.069926 3.333073 0.000006 -0.000008 -0.000006
10 N 2.238910 1.394522 -0.636224 -0.000290 0.000113 -0.000374
11 H 2.509698 -2.458484 -1.367427 0.000027 -0.000035 -0.000003
12 H 0.367446 -0.743230 -3.299778 0.000013 -0.000025 0.000007
13 C 0.523053 3.594933 -0.471479 -0.000037 -0.000018 -0.000015
14 H 1.155961 4.752504 1.097815 0.000014 0.000003 0.000001
15 H 0.607730 4.686687 -2.206663 0.000002 0.000009 0.000004
16 N 4.204245 1.266510 1.152925 -0.001451 0.004086 -0.000412
17 O 5.171839 -0.801730 1.517157 0.001985 -0.005328 0.000518
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 165445.6 date: Sun Jan 17 07:51:23 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 165439.1
Time prior to 1st pass: 165439.2
Total DFT energy = -768.367824814124
One electron energy = -2872.832151279406
Coulomb energy = 1282.405986880175
Exchange-Corr. energy = -96.327013585216
Nuclear repulsion energy = 918.385353170324
Numeric. integr. density = 100.000054769614
Total iterative time = 572.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000084 -0.000051 0.000068
2 N -2.423414 -3.633034 -0.296668 0.000050 0.000028 -0.000038
3 O -4.411745 -3.960026 0.837169 -0.000021 -0.000023 0.000015
4 O -1.535518 -5.012191 -1.931146 -0.000027 -0.000006 -0.000007
5 C 1.108476 -0.973376 -1.394132 -0.000073 0.000040 -0.000027
6 C -2.272780 0.610279 1.520791 -0.000108 0.000074 -0.000032
7 N -2.095799 2.845265 -0.059278 0.000035 -0.000014 0.000050
8 H -4.227953 0.086132 1.821957 0.000001 0.000011 0.000001
9 H -1.409299 1.069926 3.333073 0.000004 -0.000012 -0.000011
10 N 2.238910 1.394522 -0.636224 -0.000289 0.000335 -0.000071
11 H 2.509698 -2.458484 -1.367427 -0.000022 0.000015 -0.000017
12 H 0.367446 -0.743230 -3.299778 -0.000005 0.000005 0.000016
13 C 0.523053 3.594933 -0.471479 -0.000027 -0.000073 -0.000031
14 H 1.155961 4.752504 1.097815 -0.000011 0.000005 -0.000008
15 H 0.607730 4.686687 -2.206663 0.000003 0.000006 0.000017
16 N 4.204245 1.266510 1.152925 -0.000566 0.000630 -0.001179
17 O 5.171839 -0.791730 1.527157 0.000914 -0.000631 0.000937
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 166595.5 date: Sun Jan 17 08:10:33 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 166579.3
Time prior to 1st pass: 166579.4
Total DFT energy = -768.367824049346
One electron energy = -2873.067461371237
Coulomb energy = 1282.525503120787
Exchange-Corr. energy = -96.328047881686
Nuclear repulsion energy = 918.502182082790
Numeric. integr. density = 100.000054271307
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000092 -0.000047 0.000068
2 N -2.423414 -3.633034 -0.296668 0.000004 0.000006 -0.000026
3 O -4.411745 -3.960026 0.837169 0.000014 -0.000007 -0.000002
4 O -1.535518 -5.012191 -1.931146 -0.000014 0.000005 -0.000005
5 C 1.108476 -0.973376 -1.394132 -0.000048 -0.000024 0.000031
6 C -2.272780 0.610279 1.520791 -0.000093 0.000043 -0.000012
7 N -2.095799 2.845265 -0.059278 0.000098 -0.000049 -0.000001
8 H -4.227953 0.086132 1.821957 -0.000004 0.000011 0.000000
9 H -1.409299 1.069926 3.333073 0.000011 -0.000008 0.000003
10 N 2.238910 1.394522 -0.636224 0.000442 -0.000406 -0.000053
11 H 2.509698 -2.458484 -1.367427 0.000052 -0.000010 0.000029
12 H 0.367446 -0.743230 -3.299778 0.000005 -0.000009 0.000004
13 C 0.523053 3.594933 -0.471479 -0.000071 0.000090 0.000012
14 H 1.155961 4.752504 1.097815 0.000022 0.000018 0.000023
15 H 0.607730 4.686687 -2.206663 0.000018 0.000010 -0.000004
16 N 4.204245 1.266510 1.152925 0.000437 -0.000576 0.001200
17 O 5.171839 -0.791730 1.507157 -0.000837 0.000572 -0.000984
18 O 4.847405 3.266098 2.114465 0.000000 0.000000 0.000000
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 167736.6 date: Sun Jan 17 08:29:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 167720.2
Time prior to 1st pass: 167720.2
Total DFT energy = -768.367823371057
One electron energy = -2872.711958161112
Coulomb energy = 1282.345313012115
Exchange-Corr. energy = -96.326063604924
Nuclear repulsion energy = 918.324885382864
Numeric. integr. density = 100.000054005923
Total iterative time = 954.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000080 -0.000064 0.000071
2 N -2.423414 -3.633034 -0.296668 0.000039 0.000030 -0.000032
3 O -4.411745 -3.960026 0.837169 -0.000015 -0.000020 0.000011
4 O -1.535518 -5.012191 -1.931146 -0.000025 -0.000007 -0.000004
5 C 1.108476 -0.973376 -1.394132 -0.000067 0.000071 -0.000069
6 C -2.272780 0.610279 1.520791 -0.000098 0.000057 -0.000029
7 N -2.095799 2.845265 -0.059278 0.000062 -0.000033 0.000014
8 H -4.227953 0.086132 1.821957 -0.000002 0.000010 0.000001
9 H -1.409299 1.069926 3.333073 0.000009 -0.000009 -0.000002
10 N 2.238910 1.394522 -0.636224 -0.000096 -0.000437 -0.000428
11 H 2.509698 -2.458484 -1.367427 0.000016 0.000000 0.000003
12 H 0.367446 -0.743230 -3.299778 -0.000011 -0.000033 0.000007
13 C 0.523053 3.594933 -0.471479 -0.000088 -0.000013 -0.000015
14 H 1.155961 4.752504 1.097815 -0.000050 -0.000004 -0.000025
15 H 0.607730 4.686687 -2.206663 0.000009 0.000012 0.000001
16 N 4.204245 1.266510 1.152925 -0.001529 -0.000828 -0.000652
17 O 5.171839 -0.791730 1.517157 0.000394 0.000181 0.000071
18 O 4.857405 3.266098 2.114465 0.001395 0.001089 0.001107
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 169259.9 date: Sun Jan 17 08:54:57 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 169242.6
Time prior to 1st pass: 169242.7
Total DFT energy = -768.367822722910
One electron energy = -2873.188558052226
Coulomb energy = 1282.586808461178
Exchange-Corr. energy = -96.329029472198
Nuclear repulsion energy = 918.562956340336
Numeric. integr. density = 100.000055035586
Total iterative time = 954.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000096 -0.000035 0.000066
2 N -2.423414 -3.633034 -0.296668 0.000011 0.000005 -0.000028
3 O -4.411745 -3.960026 0.837169 0.000011 -0.000009 0.000001
4 O -1.535518 -5.012191 -1.931146 -0.000015 0.000004 -0.000010
5 C 1.108476 -0.973376 -1.394132 -0.000056 -0.000058 0.000077
6 C -2.272780 0.610279 1.520791 -0.000103 0.000061 -0.000015
7 N -2.095799 2.845265 -0.059278 0.000071 -0.000030 0.000036
8 H -4.227953 0.086132 1.821957 -0.000000 0.000010 0.000000
9 H -1.409299 1.069926 3.333073 0.000007 -0.000012 -0.000006
10 N 2.238910 1.394522 -0.636224 0.000248 0.000369 0.000304
11 H 2.509698 -2.458484 -1.367427 0.000015 0.000003 0.000008
12 H 0.367446 -0.743230 -3.299778 0.000010 0.000030 0.000010
13 C 0.523053 3.594933 -0.471479 -0.000016 0.000034 -0.000002
14 H 1.155961 4.752504 1.097815 0.000063 0.000028 0.000041
15 H 0.607730 4.686687 -2.206663 0.000013 0.000004 0.000010
16 N 4.204245 1.266510 1.152925 0.001411 0.000881 0.000694
17 O 5.171839 -0.791730 1.517157 -0.000320 -0.000235 -0.000128
18 O 4.837405 3.266098 2.114465 -0.001448 -0.001059 -0.001044
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 170782.0 date: Sun Jan 17 09:20:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 170765.4
Time prior to 1st pass: 170765.5
Total DFT energy = -768.367805299206
One electron energy = -2872.618236823453
Coulomb energy = 1282.297976580521
Exchange-Corr. energy = -96.323515378733
Nuclear repulsion energy = 918.275970322459
Numeric. integr. density = 100.000055116374
Total iterative time = 954.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000072 -0.000061 0.000057
2 N -2.423414 -3.633034 -0.296668 0.000049 0.000038 -0.000031
3 O -4.411745 -3.960026 0.837169 -0.000023 -0.000022 0.000014
4 O -1.535518 -5.012191 -1.931146 -0.000028 -0.000003 -0.000003
5 C 1.108476 -0.973376 -1.394132 -0.000052 0.000045 -0.000009
6 C -2.272780 0.610279 1.520791 -0.000090 0.000035 -0.000038
7 N -2.095799 2.845265 -0.059278 0.000031 -0.000000 0.000055
8 H -4.227953 0.086132 1.821957 -0.000002 0.000012 0.000003
9 H -1.409299 1.069926 3.333073 0.000006 -0.000010 -0.000001
10 N 2.238910 1.394522 -0.636224 -0.000191 -0.000091 -0.000425
11 H 2.509698 -2.458484 -1.367427 0.000020 0.000015 0.000017
12 H 0.367446 -0.743230 -3.299778 -0.000012 -0.000012 0.000008
13 C 0.523053 3.594933 -0.471479 0.000019 -0.000077 -0.000022
14 H 1.155961 4.752504 1.097815 -0.000006 0.000048 0.000028
15 H 0.607730 4.686687 -2.206663 -0.000001 0.000019 0.000008
16 N 4.204245 1.266510 1.152925 -0.000868 -0.003778 -0.001242
17 O 5.171839 -0.791730 1.517157 0.000054 -0.001147 -0.000316
18 O 4.847405 3.276098 2.114465 0.001015 0.004974 0.001909
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 172304.3 date: Sun Jan 17 09:45:42 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 172287.7
Time prior to 1st pass: 172287.8
Total DFT energy = -768.367804619888
One electron energy = -2873.283944835436
Coulomb energy = 1282.634962260272
Exchange-Corr. energy = -96.331635468182
Nuclear repulsion energy = 918.612813423457
Numeric. integr. density = 100.000053903608
Total iterative time = 954.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000105 -0.000038 0.000080
2 N -2.423414 -3.633034 -0.296668 0.000000 -0.000003 -0.000030
3 O -4.411745 -3.960026 0.837169 0.000019 -0.000008 -0.000003
4 O -1.535518 -5.012191 -1.931146 -0.000012 -0.000000 -0.000011
5 C 1.108476 -0.973376 -1.394132 -0.000071 -0.000032 0.000017
6 C -2.272780 0.610279 1.520791 -0.000112 0.000084 -0.000006
7 N -2.095799 2.845265 -0.059278 0.000102 -0.000063 -0.000005
8 H -4.227953 0.086132 1.821957 0.000000 0.000008 -0.000002
9 H -1.409299 1.069926 3.333073 0.000010 -0.000010 -0.000007
10 N 2.238910 1.394522 -0.636224 0.000345 0.000019 0.000299
11 H 2.509698 -2.458484 -1.367427 0.000012 -0.000010 -0.000006
12 H 0.367446 -0.743230 -3.299778 0.000011 0.000008 0.000010
13 C 0.523053 3.594933 -0.471479 -0.000123 0.000098 0.000005
14 H 1.155961 4.752504 1.097815 0.000017 -0.000024 -0.000014
15 H 0.607730 4.686687 -2.206663 0.000024 -0.000003 0.000004
16 N 4.204245 1.266510 1.152925 0.000803 0.003970 0.001356
17 O 5.171839 -0.791730 1.517157 0.000021 0.001114 0.000267
18 O 4.847405 3.256098 2.114465 -0.001122 -0.005101 -0.001922
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 173826.5 date: Sun Jan 17 10:11:04 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 173810.8
Time prior to 1st pass: 173810.9
Total DFT energy = -768.367821679672
One electron energy = -2872.746669524046
Coulomb energy = 1282.362618758748
Exchange-Corr. energy = -96.325489159934
Nuclear repulsion energy = 918.341718245561
Numeric. integr. density = 100.000054497360
Total iterative time = 954.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000071 -0.000083 0.000050
2 N -2.423414 -3.633034 -0.296668 0.000038 0.000037 -0.000027
3 O -4.411745 -3.960026 0.837169 -0.000020 -0.000024 0.000013
4 O -1.535518 -5.012191 -1.931146 -0.000025 -0.000005 -0.000005
5 C 1.108476 -0.973376 -1.394132 -0.000108 0.000075 0.000018
6 C -2.272780 0.610279 1.520791 -0.000094 0.000049 -0.000041
7 N -2.095799 2.845265 -0.059278 0.000042 -0.000016 0.000030
8 H -4.227953 0.086132 1.821957 -0.000002 0.000011 0.000003
9 H -1.409299 1.069926 3.333073 0.000006 -0.000010 -0.000001
10 N 2.238910 1.394522 -0.636224 -0.000294 -0.000472 -0.000325
11 H 2.509698 -2.458484 -1.367427 0.000020 0.000005 0.000013
12 H 0.367446 -0.743230 -3.299778 -0.000009 -0.000015 0.000003
13 C 0.523053 3.594933 -0.471479 -0.000061 -0.000054 -0.000005
14 H 1.155961 4.752504 1.097815 -0.000027 0.000024 -0.000009
15 H 0.607730 4.686687 -2.206663 0.000013 0.000018 0.000008
16 N 4.204245 1.266510 1.152925 -0.000662 -0.001289 -0.001680
17 O 5.171839 -0.791730 1.517157 0.000087 -0.000175 0.000292
18 O 4.847405 3.266098 2.124465 0.001037 0.001920 0.001683
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 175349.4 date: Sun Jan 17 10:36:27 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 175333.5
Time prior to 1st pass: 175333.6
Total DFT energy = -768.367820650570
One electron energy = -2873.151999163210
Coulomb energy = 1282.567206952825
Exchange-Corr. energy = -96.329096622413
Nuclear repulsion energy = 918.546068182228
Numeric. integr. density = 100.000054542328
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000102 -0.000023 0.000094
2 N -2.423414 -3.633034 -0.296668 -0.000013 -0.000013 -0.000022
3 O -4.411745 -3.960026 0.837169 0.000023 -0.000002 -0.000003
4 O -1.535518 -5.012191 -1.931146 -0.000009 -0.000005 -0.000020
5 C 1.108476 -0.973376 -1.394132 -0.000030 -0.000067 0.000000
6 C -2.272780 0.610279 1.520791 -0.000106 0.000079 -0.000006
7 N -2.095799 2.845265 -0.059278 0.000084 -0.000045 0.000019
8 H -4.227953 0.086132 1.821957 -0.000003 0.000008 -0.000002
9 H -1.409299 1.069926 3.333073 0.000013 -0.000012 -0.000003
10 N 2.238910 1.394522 -0.636224 0.000444 0.000382 0.000166
11 H 2.509698 -2.458484 -1.367427 0.000037 -0.000024 0.000001
12 H 0.367446 -0.743230 -3.299778 0.000002 0.000013 -0.000012
13 C 0.523053 3.594933 -0.471479 -0.000058 0.000111 0.000004
14 H 1.155961 4.752504 1.097815 0.000034 -0.000011 0.000013
15 H 0.607730 4.686687 -2.206663 0.000013 -0.000006 0.000003
16 N 4.204245 1.266510 1.152925 0.000580 0.001567 0.001788
17 O 5.171839 -0.791730 1.517157 0.000031 0.000018 -0.000343
18 O 4.847405 3.266098 2.104465 -0.001131 -0.001974 -0.001651
19 O -3.224181 2.239930 -2.469066 0.000000 0.000000 0.000000
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 176489.8 date: Sun Jan 17 10:55:27 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 176474.1
Time prior to 1st pass: 176474.2
Total DFT energy = -768.367806351078
One electron energy = -2873.169336996116
Coulomb energy = 1282.580776731931
Exchange-Corr. energy = -96.327601554189
Nuclear repulsion energy = 918.548355467296
Numeric. integr. density = 100.000054516584
Total iterative time = 572.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000114 -0.000053 0.000074
2 N -2.423414 -3.633034 -0.296668 -0.000031 0.000009 0.000004
3 O -4.411745 -3.960026 0.837169 0.000024 -0.000013 -0.000003
4 O -1.535518 -5.012191 -1.931146 -0.000006 -0.000015 -0.000027
5 C 1.108476 -0.973376 -1.394132 -0.000099 0.000024 0.000013
6 C -2.272780 0.610279 1.520791 -0.000164 0.000137 -0.000160
7 N -2.095799 2.845265 -0.059278 -0.000802 -0.000166 -0.000433
8 H -4.227953 0.086132 1.821957 0.000016 0.000014 0.000006
9 H -1.409299 1.069926 3.333073 0.000026 -0.000004 -0.000018
10 N 2.238910 1.394522 -0.636224 0.000093 -0.000041 -0.000065
11 H 2.509698 -2.458484 -1.367427 0.000018 -0.000001 -0.000002
12 H 0.367446 -0.743230 -3.299778 -0.000014 0.000006 -0.000013
13 C 0.523053 3.594933 -0.471479 -0.000316 -0.000160 -0.000459
14 H 1.155961 4.752504 1.097815 -0.000048 0.000014 0.000021
15 H 0.607730 4.686687 -2.206663 0.000035 0.000030 -0.000018
16 N 4.204245 1.266510 1.152925 -0.000042 -0.000013 0.000016
17 O 5.171839 -0.791730 1.517157 0.000027 -0.000012 -0.000028
18 O 4.847405 3.266098 2.114465 -0.000040 0.000041 0.000038
19 O -3.214181 2.239930 -2.469066 0.004342 -0.002353 0.000942
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 19 xyz: 1(-) wall time: 177631.1 date: Sun Jan 17 11:14:29 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 177615.7
Time prior to 1st pass: 177615.8
Total DFT energy = -768.367808019411
One electron energy = -2872.736956316417
Coulomb energy = 1282.357566721987
Exchange-Corr. energy = -96.328240399719
Nuclear repulsion energy = 918.339821974738
Numeric. integr. density = 100.000054613857
Total iterative time = 954.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000075 -0.000038 0.000064
2 N -2.423414 -3.633034 -0.296668 0.000061 0.000032 -0.000044
3 O -4.411745 -3.960026 0.837169 -0.000027 -0.000018 0.000014
4 O -1.535518 -5.012191 -1.931146 -0.000025 -0.000006 -0.000006
5 C 1.108476 -0.973376 -1.394132 -0.000023 -0.000013 -0.000000
6 C -2.272780 0.610279 1.520791 -0.000040 0.000016 0.000109
7 N -2.095799 2.845265 -0.059278 0.000958 0.000089 0.000505
8 H -4.227953 0.086132 1.821957 -0.000016 0.000004 -0.000006
9 H -1.409299 1.069926 3.333073 -0.000014 -0.000023 0.000000
10 N 2.238910 1.394522 -0.636224 0.000051 -0.000023 -0.000071
11 H 2.509698 -2.458484 -1.367427 0.000017 0.000001 0.000013
12 H 0.367446 -0.743230 -3.299778 0.000008 -0.000008 0.000023
13 C 0.523053 3.594933 -0.471479 0.000172 0.000182 0.000445
14 H 1.155961 4.752504 1.097815 0.000060 0.000004 -0.000013
15 H 0.607730 4.686687 -2.206663 -0.000011 -0.000016 0.000028
16 N 4.204245 1.266510 1.152925 -0.000054 0.000036 0.000028
17 O 5.171839 -0.791730 1.517157 0.000041 -0.000031 -0.000028
18 O 4.847405 3.266098 2.114465 -0.000013 0.000004 0.000038
19 O -3.234181 2.239930 -2.469066 -0.004424 0.002501 -0.001010
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 19 xyz: 2(+) wall time: 179154.1 date: Sun Jan 17 11:39:52 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 179138.4
Time prior to 1st pass: 179138.5
Total DFT energy = -768.367815298714
One electron energy = -2872.868256147101
Coulomb energy = 1282.421383454469
Exchange-Corr. energy = -96.328840214937
Nuclear repulsion energy = 918.407897608854
Numeric. integr. density = 100.000055921427
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000104 -0.000010 0.000079
2 N -2.423414 -3.633034 -0.296668 0.000023 0.000020 -0.000055
3 O -4.411745 -3.960026 0.837169 0.000007 -0.000015 0.000007
4 O -1.535518 -5.012191 -1.931146 -0.000024 0.000017 0.000017
5 C 1.108476 -0.973376 -1.394132 -0.000059 -0.000021 -0.000002
6 C -2.272780 0.610279 1.520791 0.000025 0.000080 0.000286
7 N -2.095799 2.845265 -0.059278 -0.000029 -0.000638 -0.000268
8 H -4.227953 0.086132 1.821957 0.000001 0.000026 -0.000013
9 H -1.409299 1.069926 3.333073 0.000014 -0.000042 0.000040
10 N 2.238910 1.394522 -0.636224 0.000086 -0.000013 -0.000064
11 H 2.509698 -2.458484 -1.367427 0.000012 0.000010 0.000009
12 H 0.367446 -0.743230 -3.299778 0.000007 -0.000007 0.000019
13 C 0.523053 3.594933 -0.471479 -0.000056 -0.000087 -0.000134
14 H 1.155961 4.752504 1.097815 -0.000028 0.000029 0.000025
15 H 0.607730 4.686687 -2.206663 0.000016 0.000020 -0.000009
16 N 4.204245 1.266510 1.152925 -0.000048 -0.000057 0.000009
17 O 5.171839 -0.791730 1.517157 0.000021 0.000013 -0.000033
18 O 4.847405 3.266098 2.114465 -0.000023 0.000055 0.000050
19 O -3.224181 2.249930 -2.469066 -0.002447 0.002728 0.000284
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 19 xyz: 2(-) wall time: 180294.8 date: Sun Jan 17 11:58:52 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 180279.8
Time prior to 1st pass: 180279.9
Total DFT energy = -768.367815570978
One electron energy = -2873.032322577831
Coulomb energy = 1282.510752098567
Exchange-Corr. energy = -96.326246196291
Nuclear repulsion energy = 918.480001104577
Numeric. integr. density = 100.000053170912
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000072 -0.000090 0.000058
2 N -2.423414 -3.633034 -0.296668 0.000027 0.000014 -0.000008
3 O -4.411745 -3.960026 0.837169 -0.000012 -0.000014 0.000005
4 O -1.535518 -5.012191 -1.931146 -0.000015 -0.000019 -0.000029
5 C 1.108476 -0.973376 -1.394132 -0.000065 0.000032 0.000007
6 C -2.272780 0.610279 1.520791 -0.000224 0.000038 -0.000329
7 N -2.095799 2.845265 -0.059278 0.000163 0.000577 0.000317
8 H -4.227953 0.086132 1.821957 -0.000004 -0.000005 0.000014
9 H -1.409299 1.069926 3.333073 0.000001 0.000022 -0.000048
10 N 2.238910 1.394522 -0.636224 0.000065 -0.000051 -0.000063
11 H 2.509698 -2.458484 -1.367427 0.000017 -0.000005 0.000001
12 H 0.367446 -0.743230 -3.299778 -0.000009 0.000004 -0.000003
13 C 0.523053 3.594933 -0.471479 -0.000052 0.000105 0.000116
14 H 1.155961 4.752504 1.097815 0.000041 -0.000004 -0.000009
15 H 0.607730 4.686687 -2.206663 0.000005 -0.000003 0.000019
16 N 4.204245 1.266510 1.152925 -0.000060 0.000064 0.000023
17 O 5.171839 -0.791730 1.517157 0.000045 -0.000047 -0.000025
18 O 4.847405 3.266098 2.114465 -0.000027 -0.000003 0.000030
19 O -3.224181 2.229930 -2.469066 0.002391 -0.002690 -0.000345
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 19 xyz: 3(+) wall time: 181435.4 date: Sun Jan 17 12:17:53 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 181421.0
Time prior to 1st pass: 181421.1
Total DFT energy = -768.367818405470
One electron energy = -2873.238558765554
Coulomb energy = 1282.611188610938
Exchange-Corr. energy = -96.329483785331
Nuclear repulsion energy = 918.589035534477
Numeric. integr. density = 100.000055133104
Total iterative time = 572.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000110 -0.000046 0.000131
2 N -2.423414 -3.633034 -0.296668 0.000054 -0.000052 -0.000095
3 O -4.411745 -3.960026 0.837169 -0.000028 -0.000007 0.000027
4 O -1.535518 -5.012191 -1.931146 -0.000034 0.000041 0.000034
5 C 1.108476 -0.973376 -1.394132 -0.000059 0.000014 -0.000020
6 C -2.272780 0.610279 1.520791 -0.000278 -0.000086 -0.000498
7 N -2.095799 2.845265 -0.059278 -0.000368 -0.000227 -0.001629
8 H -4.227953 0.086132 1.821957 -0.000009 -0.000012 0.000016
9 H -1.409299 1.069926 3.333073 0.000012 0.000067 -0.000012
10 N 2.238910 1.394522 -0.636224 0.000072 -0.000029 -0.000057
11 H 2.509698 -2.458484 -1.367427 0.000011 0.000006 0.000008
12 H 0.367446 -0.743230 -3.299778 0.000000 -0.000002 0.000016
13 C 0.523053 3.594933 -0.471479 -0.000142 -0.000069 -0.000116
14 H 1.155961 4.752504 1.097815 -0.000012 0.000026 0.000041
15 H 0.607730 4.686687 -2.206663 0.000019 0.000011 0.000026
16 N 4.204245 1.266510 1.152925 -0.000050 -0.000048 0.000013
17 O 5.171839 -0.791730 1.517157 0.000028 0.000001 -0.000031
18 O 4.847405 3.266098 2.114465 -0.000024 0.000055 0.000050
19 O -3.224181 2.239930 -2.459066 0.000999 0.000334 0.002393
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 19 xyz: 3(-) wall time: 182576.5 date: Sun Jan 17 12:36:54 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 182562.8
Time prior to 1st pass: 182562.8
Total DFT energy = -768.367817719046
One electron energy = -2872.662638582516
Coulomb energy = 1282.321119318048
Exchange-Corr. energy = -96.325598659824
Nuclear repulsion energy = 918.299300205247
Numeric. integr. density = 100.000053886129
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000068 -0.000052 0.000005
2 N -2.423414 -3.633034 -0.296668 -0.000005 0.000091 0.000037
3 O -4.411745 -3.960026 0.837169 0.000025 -0.000022 -0.000016
4 O -1.535518 -5.012191 -1.931146 -0.000005 -0.000046 -0.000049
5 C 1.108476 -0.973376 -1.394132 -0.000064 -0.000005 0.000025
6 C -2.272780 0.610279 1.520791 0.000076 0.000200 0.000451
7 N -2.095799 2.845265 -0.059278 0.000473 0.000153 0.001631
8 H -4.227953 0.086132 1.821957 0.000008 0.000034 -0.000015
9 H -1.409299 1.069926 3.333073 0.000003 -0.000087 0.000004
10 N 2.238910 1.394522 -0.636224 0.000077 -0.000029 -0.000070
11 H 2.509698 -2.458484 -1.367427 0.000016 0.000002 0.000002
12 H 0.367446 -0.743230 -3.299778 -0.000001 -0.000001 0.000002
13 C 0.523053 3.594933 -0.471479 0.000035 0.000085 0.000096
14 H 1.155961 4.752504 1.097815 0.000026 0.000001 -0.000021
15 H 0.607730 4.686687 -2.206663 0.000004 0.000007 -0.000017
16 N 4.204245 1.266510 1.152925 -0.000054 0.000012 0.000014
17 O 5.171839 -0.791730 1.517157 0.000029 -0.000018 -0.000028
18 O 4.847405 3.266098 2.114465 -0.000021 0.000015 0.000037
19 O -3.224181 2.239930 -2.479066 -0.000948 -0.000303 -0.002404
20 H -4.664764 3.349366 -2.551104 0.000000 0.000000 0.000000
atom: 20 xyz: 1(+) wall time: 183716.4 date: Sun Jan 17 12:55:54 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 183703.3
Time prior to 1st pass: 183703.4
Total DFT energy = -768.367812026144
One electron energy = -2873.002168261160
Coulomb energy = 1282.487142158515
Exchange-Corr. energy = -96.328824599344
Nuclear repulsion energy = 918.476038675845
Numeric. integr. density = 100.000054943801
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000079 -0.000072 0.000071
2 N -2.423414 -3.633034 -0.296668 0.000046 0.000014 -0.000048
3 O -4.411745 -3.960026 0.837169 -0.000005 -0.000012 0.000007
4 O -1.535518 -5.012191 -1.931146 -0.000028 0.000012 0.000008
5 C 1.108476 -0.973376 -1.394132 -0.000067 0.000009 -0.000002
6 C -2.272780 0.610279 1.520791 -0.000089 0.000042 -0.000020
7 N -2.095799 2.845265 -0.059278 -0.000065 0.000032 0.000012
8 H -4.227953 0.086132 1.821957 -0.000007 0.000010 0.000004
9 H -1.409299 1.069926 3.333073 0.000012 -0.000009 0.000008
10 N 2.238910 1.394522 -0.636224 0.000082 -0.000038 -0.000063
11 H 2.509698 -2.458484 -1.367427 0.000010 0.000007 0.000005
12 H 0.367446 -0.743230 -3.299778 0.000001 -0.000002 0.000015
13 C 0.523053 3.594933 -0.471479 -0.000059 0.000013 -0.000041
14 H 1.155961 4.752504 1.097815 0.000006 0.000018 0.000018
15 H 0.607730 4.686687 -2.206663 0.000006 0.000011 -0.000000
16 N 4.204245 1.266510 1.152925 -0.000061 -0.000003 0.000012
17 O 5.171839 -0.791730 1.517157 0.000033 -0.000017 -0.000028
18 O 4.847405 3.266098 2.114465 -0.000023 0.000032 0.000042
19 O -3.224181 2.239930 -2.469066 -0.003189 0.002424 -0.000332
20 H -4.654764 3.349366 -2.551104 0.003317 -0.002473 0.000335
atom: 20 xyz: 1(-) wall time: 184856.4 date: Sun Jan 17 13:14:54 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 184844.0
Time prior to 1st pass: 184844.1
Total DFT energy = -768.367812032352
One electron energy = -2872.899080908275
Coulomb energy = 1282.445319110816
Exchange-Corr. energy = -96.326281211711
Nuclear repulsion energy = 918.412230976818
Numeric. integr. density = 100.000054090952
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000098 -0.000027 0.000066
2 N -2.423414 -3.633034 -0.296668 0.000005 0.000021 -0.000015
3 O -4.411745 -3.960026 0.837169 0.000001 -0.000017 0.000005
4 O -1.535518 -5.012191 -1.931146 -0.000013 -0.000014 -0.000020
5 C 1.108476 -0.973376 -1.394132 -0.000057 0.000002 0.000007
6 C -2.272780 0.610279 1.520791 -0.000111 0.000074 -0.000023
7 N -2.095799 2.845265 -0.059278 0.000196 -0.000092 0.000038
8 H -4.227953 0.086132 1.821957 0.000005 0.000009 -0.000001
9 H -1.409299 1.069926 3.333073 0.000004 -0.000011 -0.000016
10 N 2.238910 1.394522 -0.636224 0.000070 -0.000028 -0.000064
11 H 2.509698 -2.458484 -1.367427 0.000019 -0.000001 0.000006
12 H 0.367446 -0.743230 -3.299778 -0.000002 -0.000001 0.000003
13 C 0.523053 3.594933 -0.471479 -0.000047 0.000004 0.000023
14 H 1.155961 4.752504 1.097815 0.000006 0.000008 -0.000000
15 H 0.607730 4.686687 -2.206663 0.000016 0.000006 0.000010
16 N 4.204245 1.266510 1.152925 -0.000047 0.000013 0.000022
17 O 5.171839 -0.791730 1.517157 0.000032 -0.000017 -0.000029
18 O 4.847405 3.266098 2.114465 -0.000028 0.000018 0.000037
19 O -3.224181 2.239930 -2.469066 0.003120 -0.002309 0.000259
20 H -4.674764 3.349366 -2.551104 -0.003269 0.002362 -0.000308
atom: 20 xyz: 2(+) wall time: 185996.4 date: Sun Jan 17 13:33:54 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 185984.6
Time prior to 1st pass: 185984.7
Total DFT energy = -768.367818936232
One electron energy = -2872.915107843810
Coulomb energy = 1282.452275275132
Exchange-Corr. energy = -96.326707335562
Nuclear repulsion energy = 918.421720968008
Numeric. integr. density = 100.000054127518
Total iterative time = 572.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000089 -0.000043 0.000072
2 N -2.423414 -3.633034 -0.296668 0.000040 0.000027 -0.000034
3 O -4.411745 -3.960026 0.837169 -0.000016 -0.000016 0.000011
4 O -1.535518 -5.012191 -1.931146 -0.000020 -0.000008 -0.000011
5 C 1.108476 -0.973376 -1.394132 -0.000060 0.000003 0.000003
6 C -2.272780 0.610279 1.520791 -0.000090 0.000062 -0.000029
7 N -2.095799 2.845265 -0.059278 -0.000082 0.000025 -0.000019
8 H -4.227953 0.086132 1.821957 0.000006 0.000007 0.000007
9 H -1.409299 1.069926 3.333073 0.000004 -0.000011 -0.000010
10 N 2.238910 1.394522 -0.636224 0.000070 -0.000039 -0.000061
11 H 2.509698 -2.458484 -1.367427 0.000017 0.000000 0.000007
12 H 0.367446 -0.743230 -3.299778 -0.000004 -0.000001 0.000009
13 C 0.523053 3.594933 -0.471479 -0.000094 0.000014 -0.000041
14 H 1.155961 4.752504 1.097815 -0.000001 0.000007 0.000004
15 H 0.607730 4.686687 -2.206663 0.000009 0.000007 0.000007
16 N 4.204245 1.266510 1.152925 -0.000056 0.000026 0.000021
17 O 5.171839 -0.791730 1.517157 0.000037 -0.000024 -0.000028
18 O 4.847405 3.266098 2.114465 -0.000029 0.000015 0.000035
19 O -3.224181 2.239930 -2.469066 0.002584 -0.002067 0.000006
20 H -4.664764 3.359366 -2.551104 -0.002403 0.002015 0.000051
atom: 20 xyz: 2(-) wall time: 187136.2 date: Sun Jan 17 13:52:54 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 187125.1
Time prior to 1st pass: 187125.2
Total DFT energy = -768.367818644065
One electron energy = -2872.985920996164
Coulomb energy = 1282.480070847865
Exchange-Corr. energy = -96.328385603545
Nuclear repulsion energy = 918.466417107779
Numeric. integr. density = 100.000054907987
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000088 -0.000057 0.000064
2 N -2.423414 -3.633034 -0.296668 0.000011 0.000007 -0.000029
3 O -4.411745 -3.960026 0.837169 0.000012 -0.000012 0.000001
4 O -1.535518 -5.012191 -1.931146 -0.000020 0.000007 -0.000002
5 C 1.108476 -0.973376 -1.394132 -0.000064 0.000008 0.000002
6 C -2.272780 0.610279 1.520791 -0.000111 0.000055 -0.000015
7 N -2.095799 2.845265 -0.059278 0.000215 -0.000087 0.000069
8 H -4.227953 0.086132 1.821957 -0.000007 0.000012 -0.000005
9 H -1.409299 1.069926 3.333073 0.000012 -0.000008 0.000002
10 N 2.238910 1.394522 -0.636224 0.000081 -0.000026 -0.000066
11 H 2.509698 -2.458484 -1.367427 0.000011 0.000006 0.000004
12 H 0.367446 -0.743230 -3.299778 0.000002 -0.000002 0.000009
13 C 0.523053 3.594933 -0.471479 -0.000010 0.000004 0.000024
14 H 1.155961 4.752504 1.097815 0.000014 0.000019 0.000013
15 H 0.607730 4.686687 -2.206663 0.000013 0.000009 0.000003
16 N 4.204245 1.266510 1.152925 -0.000052 -0.000016 0.000012
17 O 5.171839 -0.791730 1.517157 0.000029 -0.000010 -0.000029
18 O 4.847405 3.266098 2.114465 -0.000021 0.000035 0.000044
19 O -3.224181 2.239930 -2.469066 -0.002641 0.002109 -0.000070
20 H -4.664764 3.339366 -2.551104 0.002438 -0.002051 -0.000032
atom: 20 xyz: 3(+) wall time: 188276.7 date: Sun Jan 17 14:11:54 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 188265.9
Time prior to 1st pass: 188266.0
Total DFT energy = -768.367827186833
One electron energy = -2872.966130969768
Coulomb energy = 1282.471321687757
Exchange-Corr. energy = -96.327456493492
Nuclear repulsion energy = 918.454438588671
Numeric. integr. density = 100.000054683692
Total iterative time = 572.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000095 -0.000063 0.000063
2 N -2.423414 -3.633034 -0.296668 0.000012 0.000027 -0.000015
3 O -4.411745 -3.960026 0.837169 0.000009 -0.000014 -0.000001
4 O -1.535518 -5.012191 -1.931146 -0.000017 -0.000006 -0.000012
5 C 1.108476 -0.973376 -1.394132 -0.000064 -0.000001 -0.000004
6 C -2.272780 0.610279 1.520791 -0.000144 0.000062 -0.000069
7 N -2.095799 2.845265 -0.059278 -0.000306 0.000181 -0.000114
8 H -4.227953 0.086132 1.821957 -0.000001 0.000014 0.000001
9 H -1.409299 1.069926 3.333073 0.000013 -0.000001 -0.000011
10 N 2.238910 1.394522 -0.636224 0.000071 -0.000033 -0.000066
11 H 2.509698 -2.458484 -1.367427 0.000014 0.000004 0.000007
12 H 0.367446 -0.743230 -3.299778 -0.000002 0.000001 0.000016
13 C 0.523053 3.594933 -0.471479 -0.000063 0.000009 -0.000043
14 H 1.155961 4.752504 1.097815 0.000004 0.000014 0.000014
15 H 0.607730 4.686687 -2.206663 0.000015 0.000010 0.000007
16 N 4.204245 1.266510 1.152925 -0.000055 -0.000001 0.000016
17 O 5.171839 -0.791730 1.517157 0.000033 -0.000017 -0.000028
18 O 4.847405 3.266098 2.114465 -0.000024 0.000031 0.000042
19 O -3.224181 2.239930 -2.469066 0.000117 -0.000261 -0.000343
20 H -4.664764 3.349366 -2.541104 0.000292 0.000045 0.000542
atom: 20 xyz: 3(-) wall time: 189417.1 date: Sun Jan 17 14:30:55 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Caching 1-el integrals
Time after variat. SCF: 189406.8
Time prior to 1st pass: 189406.8
Total DFT energy = -768.367827405470
One electron energy = -2872.934660442230
Coulomb energy = 1282.460882436578
Exchange-Corr. energy = -96.327614976447
Nuclear repulsion energy = 918.433565576628
Numeric. integr. density = 100.000054376729
Total iterative time = 572.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.961692 -1.572241 0.386221 0.000083 -0.000036 0.000073
2 N -2.423414 -3.633034 -0.296668 0.000040 0.000007 -0.000049
3 O -4.411745 -3.960026 0.837169 -0.000014 -0.000015 0.000014
4 O -1.535518 -5.012191 -1.931146 -0.000023 0.000004 0.000000
5 C 1.108476 -0.973376 -1.394132 -0.000059 0.000011 0.000009
6 C -2.272780 0.610279 1.520791 -0.000057 0.000055 0.000026
7 N -2.095799 2.845265 -0.059278 0.000434 -0.000244 0.000161
8 H -4.227953 0.086132 1.821957 -0.000001 0.000006 0.000002
9 H -1.409299 1.069926 3.333073 0.000002 -0.000019 0.000003
10 N 2.238910 1.394522 -0.636224 0.000079 -0.000029 -0.000061
11 H 2.509698 -2.458484 -1.367427 0.000014 0.000002 0.000003
12 H 0.367446 -0.743230 -3.299778 0.000000 -0.000004 0.000003
13 C 0.523053 3.594933 -0.471479 -0.000042 0.000009 0.000024
14 H 1.155961 4.752504 1.097815 0.000009 0.000012 0.000004
15 H 0.607730 4.686687 -2.206663 0.000007 0.000008 0.000003
16 N 4.204245 1.266510 1.152925 -0.000052 -0.000001 0.000016
17 O 5.171839 -0.791730 1.517157 0.000030 -0.000014 -0.000030
18 O 4.847405 3.266098 2.114465 -0.000026 0.000024 0.000039
19 O -3.224181 2.239930 -2.469066 -0.000091 0.000277 0.000283
20 H -4.664764 3.349366 -2.561104 -0.000334 -0.000053 -0.000525
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4234 0.0570 -0.1915 -0.1263 -0.0076 0.0249 -0.0638 -0.0523
2 0.0570 0.4720 0.1122 -0.0217 -0.1273 -0.0358 -0.0437 -0.0084
3 -0.1915 0.1122 0.3142 0.0495 -0.0068 -0.0858 0.0126 0.0179
4 -0.1263 -0.0217 0.0495 0.6818 0.0255 -0.2903 -0.3770 -0.0633
5 -0.0076 -0.1273 -0.0068 0.0255 0.5515 0.1759 -0.0556 -0.1313
6 0.0249 -0.0358 -0.0858 -0.2903 0.1759 0.5703 0.1603 0.0101
7 -0.0638 -0.0437 0.0126 -0.3770 -0.0556 0.1603 0.4763 0.0870
8 -0.0523 -0.0084 0.0179 -0.0633 -0.1313 0.0101 0.0870 0.1243
9 0.0113 0.0122 0.0277 0.1648 0.0008 -0.2072 -0.2425 0.0008
10 0.0318 -0.0096 -0.0035 -0.1766 0.0554 0.0967 -0.0348 0.0418
11 0.0013 -0.0568 -0.0580 0.0670 -0.2529 -0.1658 0.0216 0.0281
12 -0.0018 -0.0545 -0.0267 0.1050 -0.1610 -0.2768 0.0618 -0.0273
13 -0.0994 0.0083 0.0445 -0.0261 -0.0297 0.0012 0.0068 0.0009
14 -0.0020 -0.0856 -0.0114 -0.0259 -0.0132 0.0237 -0.0010 -0.0009
15 0.0748 -0.0045 -0.1323 -0.0107 0.0196 0.0153 -0.0008 -0.0090
16 -0.1221 0.0107 0.0398 0.0396 0.0057 -0.0097 -0.0078 -0.0032
17 0.0041 -0.1052 -0.0401 -0.0074 -0.0429 -0.0109 0.0070 -0.0031
18 0.0403 -0.0191 -0.0785 -0.0289 -0.0260 -0.0139 0.0138 0.0038
19 0.0081 0.0177 -0.0065 -0.0093 -0.0016 0.0017 0.0039 -0.0024
20 0.0046 -0.0695 0.0074 0.0161 0.0064 0.0096 -0.0023 -0.0001
21 -0.0109 0.0013 0.0095 0.0029 -0.0002 0.0002 -0.0021 -0.0012
22 -0.0179 0.0023 0.0050 -0.0014 0.0047 0.0058 0.0010 -0.0052
23 0.0259 0.0033 -0.0076 0.0118 0.0024 -0.0069 -0.0067 -0.0046
24 0.0187 -0.0028 -0.0065 0.0052 0.0007 -0.0012 -0.0026 0.0008
25 0.0080 0.0098 0.0171 -0.0023 -0.0036 0.0008 0.0005 -0.0000
26 -0.0069 -0.0175 -0.0232 0.0086 0.0030 -0.0081 -0.0026 -0.0007
27 0.0003 -0.0121 -0.0056 0.0037 -0.0053 -0.0075 -0.0013 0.0005
28 -0.0205 -0.0438 -0.0093 -0.0027 0.0074 0.0082 -0.0046 -0.0039
29 -0.0247 -0.0240 0.0034 0.0014 0.0022 0.0021 -0.0045 -0.0019
30 0.0024 0.0111 0.0115 0.0033 -0.0033 -0.0044 -0.0010 0.0010
31 -0.0165 0.0130 0.0069 -0.0122 0.0036 0.0101 0.0059 0.0005
32 -0.0078 0.0100 -0.0026 0.0042 0.0064 0.0010 -0.0016 -0.0015
33 0.0208 -0.0179 -0.0056 0.0011 -0.0001 0.0014 -0.0001 0.0003
34 -0.0007 -0.0076 0.0303 0.0063 0.0067 0.0034 -0.0037 -0.0006
35 -0.0026 -0.0024 0.0048 -0.0023 0.0062 0.0069 0.0009 -0.0004
36 0.0065 0.0081 -0.0253 0.0082 -0.0019 -0.0072 -0.0039 -0.0008
37 -0.0040 0.0077 0.0019 -0.0008 -0.0019 -0.0030 -0.0025 -0.0004
38 0.0034 0.0040 0.0004 -0.0036 -0.0032 -0.0008 0.0025 0.0004
39 -0.0010 -0.0013 0.0013 -0.0015 0.0003 0.0014 0.0007 0.0010
40 0.0000 -0.0008 0.0003 -0.0009 -0.0004 0.0003 0.0004 0.0002
41 0.0001 0.0004 0.0007 0.0002 -0.0020 -0.0016 0.0000 0.0004
42 -0.0005 -0.0007 0.0002 -0.0008 -0.0006 0.0001 0.0006 0.0003
43 0.0006 0.0004 0.0002 -0.0008 -0.0009 0.0001 0.0006 0.0001
44 0.0004 -0.0003 -0.0003 -0.0019 -0.0001 0.0012 0.0011 0.0002
45 0.0003 0.0010 -0.0004 -0.0000 0.0006 0.0004 -0.0003 -0.0002
46 0.0032 0.0088 0.0003 -0.0032 -0.0069 -0.0027 0.0043 0.0028
47 0.0024 -0.0033 -0.0006 -0.0077 -0.0009 0.0034 0.0026 -0.0000
48 0.0048 0.0102 0.0044 -0.0015 -0.0054 -0.0026 0.0036 0.0028
49 -0.0002 -0.0026 -0.0001 0.0004 0.0013 0.0014 -0.0007 -0.0004
50 -0.0004 0.0043 0.0003 0.0022 -0.0011 -0.0018 -0.0003 0.0007
51 -0.0004 -0.0002 0.0000 0.0023 0.0011 -0.0006 -0.0018 -0.0008
52 -0.0008 -0.0015 0.0002 0.0014 0.0012 -0.0002 -0.0013 -0.0006
53 -0.0017 -0.0011 -0.0011 0.0025 0.0021 -0.0001 -0.0021 -0.0007
54 -0.0015 -0.0030 -0.0022 0.0026 0.0025 -0.0003 -0.0022 -0.0011
55 0.0020 -0.0007 0.0005 -0.0046 -0.0011 0.0024 0.0025 0.0002
56 0.0016 0.0040 0.0011 -0.0002 0.0003 -0.0023 0.0010 -0.0001
57 0.0021 0.0003 0.0063 0.0030 -0.0072 -0.0066 -0.0027 0.0008
58 -0.0010 -0.0022 0.0003 0.0021 -0.0004 -0.0017 -0.0003 0.0002
59 0.0000 0.0007 0.0004 0.0014 0.0010 -0.0003 -0.0014 -0.0002
60 0.0006 -0.0013 -0.0005 -0.0014 0.0010 0.0017 0.0011 0.0001
9 10 11 12 13 14 15 16
1 0.0113 0.0318 0.0013 -0.0018 -0.0994 -0.0020 0.0748 -0.1221
2 0.0122 -0.0096 -0.0568 -0.0545 0.0083 -0.0856 -0.0045 0.0107
3 0.0277 -0.0035 -0.0580 -0.0267 0.0445 -0.0114 -0.1323 0.0398
4 0.1648 -0.1766 0.0670 0.1050 -0.0261 -0.0259 -0.0107 0.0396
5 0.0008 0.0554 -0.2529 -0.1610 -0.0297 -0.0132 0.0196 0.0057
6 -0.2072 0.0967 -0.1658 -0.2768 0.0012 0.0237 0.0153 -0.0097
7 -0.2425 -0.0348 0.0216 0.0618 0.0068 -0.0010 -0.0008 -0.0078
8 0.0008 0.0418 0.0281 -0.0273 0.0009 -0.0009 -0.0090 -0.0032
9 0.2065 0.0743 -0.0155 -0.0330 0.0020 -0.0048 -0.0006 0.0028
10 0.0743 0.1831 -0.0850 -0.1617 -0.0053 -0.0006 -0.0024 -0.0048
11 -0.0155 -0.0850 0.2877 0.2452 0.0065 -0.0004 -0.0069 -0.0108
12 -0.0330 -0.1617 0.2452 0.3290 0.0036 0.0009 -0.0047 -0.0046
13 0.0020 -0.0053 0.0065 0.0036 0.5265 -0.1218 0.0781 -0.0191
14 -0.0048 -0.0006 -0.0004 0.0009 -0.1218 0.5468 0.0096 0.0180
15 -0.0006 -0.0024 -0.0069 -0.0047 0.0781 0.0096 0.5449 0.0071
16 0.0028 -0.0048 -0.0108 -0.0046 -0.0191 0.0180 0.0071 0.6355
17 -0.0057 0.0001 0.0047 0.0033 0.0130 0.0162 0.0021 0.1169
18 -0.0046 0.0038 -0.0038 0.0036 0.0100 -0.0114 -0.0098 0.0236
19 -0.0034 0.0015 -0.0005 -0.0002 -0.0018 -0.0054 -0.0009 -0.0888
20 -0.0002 -0.0017 -0.0031 -0.0057 -0.0063 0.0001 0.0003 -0.0170
21 0.0005 -0.0001 -0.0012 -0.0011 0.0036 0.0030 0.0035 -0.0004
22 -0.0033 0.0007 -0.0024 -0.0023 -0.0013 0.0021 -0.0004 -0.3087
23 0.0023 -0.0026 0.0019 0.0030 0.0004 -0.0051 -0.0004 -0.0643
24 0.0007 -0.0006 0.0005 0.0007 0.0002 -0.0031 0.0003 0.0256
25 0.0005 -0.0000 0.0027 0.0007 0.0013 0.0014 -0.0001 -0.1038
26 0.0020 -0.0013 -0.0019 0.0011 -0.0023 -0.0019 -0.0004 -0.0298
27 0.0011 -0.0016 0.0029 0.0034 -0.0012 -0.0016 -0.0016 -0.0973
28 0.0002 0.0017 -0.0027 -0.0017 -0.1076 -0.0118 -0.0214 0.0027
29 0.0009 -0.0019 -0.0004 0.0005 -0.0235 -0.1816 -0.0121 0.0009
30 0.0010 -0.0016 0.0002 0.0028 -0.0372 -0.0306 -0.0682 0.0020
31 -0.0034 0.0037 -0.0038 -0.0046 -0.1815 0.1448 -0.0035 -0.0033
32 0.0012 -0.0021 -0.0028 -0.0009 0.1403 -0.2002 0.0048 -0.0013
33 -0.0006 -0.0002 0.0003 -0.0006 -0.0108 0.0125 -0.0483 0.0036
34 0.0003 0.0000 -0.0014 -0.0013 -0.0858 0.0149 -0.0932 0.0010
35 -0.0012 0.0020 -0.0018 -0.0032 0.0197 -0.0546 0.0359 0.0001
36 0.0026 -0.0028 0.0019 0.0040 -0.0912 0.0288 -0.2682 -0.0001
37 0.0012 -0.0013 0.0020 0.0031 0.0220 -0.0021 0.0048 -0.0083
38 -0.0011 0.0003 0.0001 -0.0000 0.0136 -0.0281 -0.0048 -0.0330
39 0.0002 0.0003 -0.0013 -0.0013 0.0103 -0.0085 -0.0012 0.0303
40 -0.0001 0.0003 -0.0001 -0.0002 -0.0042 0.0024 0.0000 0.0006
41 0.0002 -0.0005 0.0012 0.0013 0.0056 -0.0022 -0.0009 0.0001
42 -0.0003 0.0000 0.0003 0.0002 0.0000 0.0000 -0.0004 0.0001
43 -0.0003 0.0002 0.0001 -0.0002 -0.0014 -0.0012 -0.0009 -0.0072
44 -0.0006 0.0003 -0.0001 -0.0003 0.0002 -0.0010 0.0021 -0.0023
45 0.0001 0.0001 -0.0005 -0.0005 0.0009 0.0010 0.0001 0.0010
46 -0.0008 0.0005 0.0031 0.0009 -0.0198 -0.0293 -0.0184 -0.0015
47 -0.0017 0.0015 -0.0020 -0.0012 -0.0258 0.0176 -0.0228 -0.0016
48 -0.0011 0.0007 0.0018 0.0007 -0.0083 -0.0185 -0.0297 -0.0010
49 -0.0001 0.0001 -0.0010 -0.0006 -0.0008 0.0048 -0.0019 0.0001
50 0.0005 -0.0007 0.0012 0.0008 -0.0024 -0.0089 -0.0067 0.0005
51 0.0008 -0.0007 -0.0006 -0.0001 -0.0013 0.0032 -0.0029 -0.0007
52 0.0005 -0.0005 -0.0006 0.0003 -0.0005 0.0065 -0.0073 0.0003
53 0.0009 -0.0008 -0.0001 0.0004 0.0010 0.0039 -0.0013 0.0011
54 0.0008 -0.0008 -0.0000 0.0007 -0.0039 0.0071 0.0009 0.0006
55 -0.0008 0.0010 -0.0005 -0.0011 -0.0038 0.0018 0.0006 -0.0062
56 0.0001 -0.0004 0.0018 0.0023 0.0003 -0.0027 -0.0004 0.0125
57 0.0022 -0.0014 0.0044 0.0041 0.0002 0.0009 -0.0023 -0.0177
58 0.0001 -0.0008 0.0013 0.0014 -0.0005 0.0003 -0.0005 0.0011
59 0.0005 0.0000 -0.0007 -0.0004 0.0002 -0.0002 0.0001 0.0010
60 -0.0007 0.0003 -0.0005 -0.0006 -0.0002 -0.0006 -0.0007 -0.0043
17 18 19 20 21 22 23 24
1 0.0041 0.0403 0.0081 0.0046 -0.0109 -0.0179 0.0259 0.0187
2 -0.1052 -0.0191 0.0177 -0.0695 0.0013 0.0023 0.0033 -0.0028
3 -0.0401 -0.0785 -0.0065 0.0074 0.0095 0.0050 -0.0076 -0.0065
4 -0.0074 -0.0289 -0.0093 0.0161 0.0029 -0.0014 0.0118 0.0052
5 -0.0429 -0.0260 -0.0016 0.0064 -0.0002 0.0047 0.0024 0.0007
6 -0.0109 -0.0139 0.0017 0.0096 0.0002 0.0058 -0.0069 -0.0012
7 0.0070 0.0138 0.0039 -0.0023 -0.0021 0.0010 -0.0067 -0.0026
8 -0.0031 0.0038 -0.0024 -0.0001 -0.0012 -0.0052 -0.0046 0.0008
9 -0.0057 -0.0046 -0.0034 -0.0002 0.0005 -0.0033 0.0023 0.0007
10 0.0001 0.0038 0.0015 -0.0017 -0.0001 0.0007 -0.0026 -0.0006
11 0.0047 -0.0038 -0.0005 -0.0031 -0.0012 -0.0024 0.0019 0.0005
12 0.0033 0.0036 -0.0002 -0.0057 -0.0011 -0.0023 0.0030 0.0007
13 0.0130 0.0100 -0.0018 -0.0063 0.0036 -0.0013 0.0004 0.0002
14 0.0162 -0.0114 -0.0054 0.0001 0.0030 0.0021 -0.0051 -0.0031
15 0.0021 -0.0098 -0.0009 0.0003 0.0035 -0.0004 -0.0004 0.0003
16 0.1169 0.0236 -0.0888 -0.0170 -0.0004 -0.3087 -0.0643 0.0256
17 0.4066 0.0195 -0.0361 -0.1390 0.0760 -0.0642 -0.0625 0.0068
18 0.0195 0.5629 0.0052 0.0275 -0.1042 0.0380 0.0099 -0.0542
19 -0.0361 0.0052 0.4156 0.0779 0.0398 0.0055 -0.0278 0.0196
20 -0.1390 0.0275 0.0779 0.3472 -0.0821 -0.0032 -0.0126 0.0106
21 0.0760 -0.1042 0.0398 -0.0821 0.3857 0.0011 0.0038 -0.0043
22 -0.0642 0.0380 0.0055 -0.0032 0.0011 0.3310 0.0680 -0.0418
23 -0.0625 0.0099 -0.0278 -0.0126 0.0038 0.0680 0.0785 -0.0091
24 0.0068 -0.0542 0.0196 0.0106 -0.0043 -0.0418 -0.0091 0.0590
25 -0.0278 -0.1039 0.0003 -0.0004 0.0018 -0.0102 -0.0049 -0.0264
26 -0.0591 -0.0476 0.0140 0.0050 0.0232 -0.0035 -0.0005 -0.0072
27 -0.0422 -0.2456 -0.0128 0.0001 -0.0221 0.0001 0.0003 0.0063
28 0.0066 -0.0052 -0.0559 0.0267 0.0154 0.0005 -0.0001 -0.0006
29 -0.0042 0.0023 0.0171 0.0107 -0.0090 0.0001 -0.0001 0.0001
30 -0.0019 -0.0022 -0.0001 0.0055 0.0058 -0.0007 -0.0003 0.0007
31 -0.0021 -0.0001 -0.0004 0.0004 -0.0000 0.0001 0.0010 0.0004
32 -0.0020 0.0014 0.0007 0.0001 -0.0001 0.0001 0.0007 0.0001
33 0.0023 -0.0007 -0.0002 -0.0002 -0.0003 0.0006 -0.0009 -0.0005
34 -0.0041 0.0010 0.0016 0.0004 -0.0003 0.0004 0.0003 -0.0001
35 -0.0005 0.0002 0.0005 -0.0007 -0.0002 0.0004 0.0001 -0.0000
36 0.0017 -0.0008 0.0012 -0.0016 -0.0008 -0.0002 -0.0001 -0.0000
37 -0.0143 0.0170 -0.1556 -0.0551 -0.0049 0.0012 0.0012 -0.0002
38 -0.0148 0.0116 -0.0195 -0.0801 0.0153 0.0010 -0.0028 0.0025
39 0.0085 -0.0039 0.0268 0.0245 -0.0930 -0.0009 0.0048 -0.0027
40 0.0003 -0.0004 -0.0162 -0.0133 -0.0224 -0.0001 0.0002 -0.0000
41 -0.0010 -0.0006 -0.0066 -0.0019 -0.0063 -0.0002 0.0001 0.0003
42 0.0004 -0.0009 -0.0016 0.0045 0.0073 0.0001 -0.0001 0.0003
43 -0.0002 -0.0002 -0.0082 -0.0207 0.0306 0.0004 -0.0015 0.0010
44 0.0006 -0.0001 -0.0085 -0.0065 0.0110 0.0003 -0.0003 0.0004
45 -0.0013 0.0005 0.0009 0.0024 -0.0057 -0.0001 0.0002 0.0001
46 0.0006 0.0017 0.0035 -0.0004 -0.0042 0.0001 -0.0001 0.0002
47 0.0039 0.0015 0.0037 -0.0034 -0.0024 0.0004 -0.0002 -0.0002
48 -0.0012 0.0050 0.0158 -0.0083 -0.0081 -0.0000 0.0001 -0.0004
49 0.0010 -0.0012 -0.0017 0.0005 0.0017 -0.0000 -0.0001 0.0000
50 -0.0034 0.0010 0.0027 -0.0011 -0.0024 -0.0002 0.0002 -0.0000
51 0.0016 -0.0010 -0.0031 0.0017 0.0025 0.0003 0.0000 0.0000
52 -0.0002 -0.0007 -0.0005 -0.0001 -0.0011 -0.0001 0.0000 0.0000
53 -0.0024 -0.0016 -0.0035 0.0031 0.0030 -0.0001 0.0002 0.0002
54 -0.0015 -0.0017 -0.0021 0.0015 0.0005 0.0001 0.0001 0.0002
55 0.0060 -0.0134 -0.0880 -0.0127 -0.0469 0.0016 0.0005 0.0006
56 0.0021 0.0308 -0.0096 -0.0607 -0.0293 0.0003 0.0016 -0.0013
57 -0.0143 -0.0474 -0.0420 -0.0190 -0.1630 -0.0009 -0.0023 0.0016
58 -0.0016 0.0002 -0.0130 0.0062 -0.0013 -0.0006 0.0001 0.0002
59 0.0004 -0.0007 -0.0148 0.0056 -0.0044 0.0006 -0.0003 0.0006
60 0.0003 -0.0047 -0.0370 0.0212 -0.0137 -0.0000 0.0004 -0.0001
25 26 27 28 29 30 31 32
1 0.0080 -0.0069 0.0003 -0.0205 -0.0247 0.0024 -0.0165 -0.0078
2 0.0098 -0.0175 -0.0121 -0.0438 -0.0240 0.0111 0.0130 0.0100
3 0.0171 -0.0232 -0.0056 -0.0093 0.0034 0.0115 0.0069 -0.0026
4 -0.0023 0.0086 0.0037 -0.0027 0.0014 0.0033 -0.0122 0.0042
5 -0.0036 0.0030 -0.0053 0.0074 0.0022 -0.0033 0.0036 0.0064
6 0.0008 -0.0081 -0.0075 0.0082 0.0021 -0.0044 0.0101 0.0010
7 0.0005 -0.0026 -0.0013 -0.0046 -0.0045 -0.0010 0.0059 -0.0016
8 -0.0000 -0.0007 0.0005 -0.0039 -0.0019 0.0010 0.0005 -0.0015
9 0.0005 0.0020 0.0011 0.0002 0.0009 0.0010 -0.0034 0.0012
10 -0.0000 -0.0013 -0.0016 0.0017 -0.0019 -0.0016 0.0037 -0.0021
11 0.0027 -0.0019 0.0029 -0.0027 -0.0004 0.0002 -0.0038 -0.0028
12 0.0007 0.0011 0.0034 -0.0017 0.0005 0.0028 -0.0046 -0.0009
13 0.0013 -0.0023 -0.0012 -0.1076 -0.0235 -0.0372 -0.1815 0.1403
14 0.0014 -0.0019 -0.0016 -0.0118 -0.1816 -0.0306 0.1448 -0.2002
15 -0.0001 -0.0004 -0.0016 -0.0214 -0.0121 -0.0682 -0.0035 0.0048
16 -0.1038 -0.0298 -0.0973 0.0027 0.0009 0.0020 -0.0033 -0.0013
17 -0.0278 -0.0591 -0.0422 0.0066 -0.0042 -0.0019 -0.0021 -0.0020
18 -0.1039 -0.0476 -0.2456 -0.0052 0.0023 -0.0022 -0.0001 0.0014
19 0.0003 0.0140 -0.0128 -0.0559 0.0171 -0.0001 -0.0004 0.0007
20 -0.0004 0.0050 0.0001 0.0267 0.0107 0.0055 0.0004 0.0001
21 0.0018 0.0232 -0.0221 0.0154 -0.0090 0.0058 -0.0000 -0.0001
22 -0.0102 -0.0035 0.0001 0.0005 0.0001 -0.0007 0.0001 0.0001
23 -0.0049 -0.0005 0.0003 -0.0001 -0.0001 -0.0003 0.0010 0.0007
24 -0.0264 -0.0072 0.0063 -0.0006 0.0001 0.0007 0.0004 0.0001
25 0.1048 0.0234 0.1074 -0.0006 -0.0007 0.0004 0.0002 -0.0003
26 0.0234 0.0749 0.0516 -0.0003 0.0005 0.0007 -0.0001 0.0000
27 0.1074 0.0516 0.2730 0.0003 -0.0002 0.0013 0.0002 -0.0007
28 -0.0006 -0.0003 0.0003 0.4069 -0.0237 0.1424 0.0151 0.0175
29 -0.0007 0.0005 -0.0002 -0.0237 0.5806 0.0852 -0.0123 -0.0269
30 0.0004 0.0007 0.0013 0.1424 0.0852 0.2119 -0.0002 0.0022
31 0.0002 -0.0001 0.0002 0.0151 -0.0123 -0.0002 0.1988 -0.1497
32 -0.0003 0.0000 -0.0007 0.0175 -0.0269 0.0022 -0.1497 0.2212
33 -0.0000 -0.0001 0.0000 0.0054 -0.0089 -0.0009 0.0005 -0.0065
34 -0.0003 0.0004 -0.0003 -0.0094 -0.0002 -0.0126 -0.0056 0.0017
35 -0.0001 0.0001 -0.0000 -0.0209 -0.0015 -0.0296 0.0074 0.0004
36 -0.0002 -0.0004 -0.0008 -0.0088 -0.0028 -0.0034 -0.0024 0.0019
37 -0.0004 0.0000 -0.0007 -0.0859 0.0295 -0.0266 -0.0025 -0.0047
38 0.0001 0.0004 -0.0008 0.0146 -0.1440 -0.0173 -0.0023 -0.0018
39 0.0005 -0.0005 0.0001 -0.0127 -0.0275 -0.0764 -0.0010 -0.0039
40 0.0001 -0.0006 0.0005 0.0056 0.0122 0.0133 0.0015 0.0003
41 0.0001 0.0000 0.0010 -0.0010 -0.0248 -0.0212 -0.0014 -0.0006
42 0.0004 0.0004 0.0008 0.0008 -0.0020 -0.0008 0.0002 -0.0000
43 0.0002 0.0003 -0.0000 -0.0061 0.0158 -0.0166 0.0004 -0.0002
44 0.0002 0.0002 0.0005 0.0122 -0.0173 0.0174 -0.0001 0.0000
45 -0.0003 -0.0004 -0.0004 -0.0033 -0.0035 0.0104 0.0002 -0.0002
46 -0.0001 -0.0002 0.0008 -0.0972 0.0094 -0.0088 0.0011 0.0041
47 -0.0001 0.0005 -0.0006 0.0138 -0.1422 -0.0143 0.0001 -0.0039
48 0.0009 -0.0000 -0.0003 -0.0332 -0.0237 -0.0603 0.0006 0.0017
49 0.0000 0.0001 0.0002 -0.0293 0.0480 -0.0286 -0.0047 -0.0001
50 0.0002 -0.0002 0.0002 0.0367 -0.0148 0.0311 -0.0012 0.0037
51 -0.0004 -0.0002 -0.0007 -0.0365 0.0371 -0.0009 -0.0037 0.0012
52 0.0001 0.0002 0.0002 -0.0172 -0.0403 -0.0366 0.0001 -0.0001
53 -0.0002 0.0000 0.0003 -0.0268 -0.0055 -0.0362 0.0004 0.0013
54 -0.0004 0.0001 0.0001 -0.0369 -0.0427 -0.0245 -0.0008 0.0014
55 0.0020 0.0009 -0.0009 0.0021 -0.0009 0.0003 0.0001 -0.0001
56 0.0006 -0.0032 0.0044 0.0010 0.0019 -0.0000 -0.0003 0.0008
57 0.0005 0.0077 -0.0008 -0.0002 0.0000 0.0007 -0.0002 0.0002
58 0.0004 0.0001 0.0012 0.0006 -0.0005 0.0000 -0.0004 0.0004
59 -0.0004 -0.0001 -0.0006 -0.0005 -0.0006 0.0002 0.0003 -0.0003
60 0.0005 0.0009 -0.0007 -0.0004 -0.0002 -0.0002 0.0000 0.0001
33 34 35 36 37 38 39 40
1 0.0208 -0.0007 -0.0026 0.0065 -0.0040 0.0034 -0.0010 0.0000
2 -0.0179 -0.0076 -0.0024 0.0081 0.0077 0.0040 -0.0013 -0.0008
3 -0.0056 0.0303 0.0048 -0.0253 0.0019 0.0004 0.0013 0.0003
4 0.0011 0.0063 -0.0023 0.0082 -0.0008 -0.0036 -0.0015 -0.0009
5 -0.0001 0.0067 0.0062 -0.0019 -0.0019 -0.0032 0.0003 -0.0004
6 0.0014 0.0034 0.0069 -0.0072 -0.0030 -0.0008 0.0014 0.0003
7 -0.0001 -0.0037 0.0009 -0.0039 -0.0025 0.0025 0.0007 0.0004
8 0.0003 -0.0006 -0.0004 -0.0008 -0.0004 0.0004 0.0010 0.0002
9 -0.0006 0.0003 -0.0012 0.0026 0.0012 -0.0011 0.0002 -0.0001
10 -0.0002 0.0000 0.0020 -0.0028 -0.0013 0.0003 0.0003 0.0003
11 0.0003 -0.0014 -0.0018 0.0019 0.0020 0.0001 -0.0013 -0.0001
12 -0.0006 -0.0013 -0.0032 0.0040 0.0031 -0.0000 -0.0013 -0.0002
13 -0.0108 -0.0858 0.0197 -0.0912 0.0220 0.0136 0.0103 -0.0042
14 0.0125 0.0149 -0.0546 0.0288 -0.0021 -0.0281 -0.0085 0.0024
15 -0.0483 -0.0932 0.0359 -0.2682 0.0048 -0.0048 -0.0012 0.0000
16 0.0036 0.0010 0.0001 -0.0001 -0.0083 -0.0330 0.0303 0.0006
17 0.0023 -0.0041 -0.0005 0.0017 -0.0143 -0.0148 0.0085 0.0003
18 -0.0007 0.0010 0.0002 -0.0008 0.0170 0.0116 -0.0039 -0.0004
19 -0.0002 0.0016 0.0005 0.0012 -0.1556 -0.0195 0.0268 -0.0162
20 -0.0002 0.0004 -0.0007 -0.0016 -0.0551 -0.0801 0.0245 -0.0133
21 -0.0003 -0.0003 -0.0002 -0.0008 -0.0049 0.0153 -0.0930 -0.0224
22 0.0006 0.0004 0.0004 -0.0002 0.0012 0.0010 -0.0009 -0.0001
23 -0.0009 0.0003 0.0001 -0.0001 0.0012 -0.0028 0.0048 0.0002
24 -0.0005 -0.0001 -0.0000 -0.0000 -0.0002 0.0025 -0.0027 -0.0000
25 -0.0000 -0.0003 -0.0001 -0.0002 -0.0004 0.0001 0.0005 0.0001
26 -0.0001 0.0004 0.0001 -0.0004 0.0000 0.0004 -0.0005 -0.0006
27 0.0000 -0.0003 -0.0000 -0.0008 -0.0007 -0.0008 0.0001 0.0005
28 0.0054 -0.0094 -0.0209 -0.0088 -0.0859 0.0146 -0.0127 0.0056
29 -0.0089 -0.0002 -0.0015 -0.0028 0.0295 -0.1440 -0.0275 0.0122
30 -0.0009 -0.0126 -0.0296 -0.0034 -0.0266 -0.0173 -0.0764 0.0133
31 0.0005 -0.0056 0.0074 -0.0024 -0.0025 -0.0023 -0.0010 0.0015
32 -0.0065 0.0017 0.0004 0.0019 -0.0047 -0.0018 -0.0039 0.0003
33 0.0547 -0.0184 0.0209 0.0013 -0.0011 -0.0008 -0.0004 0.0004
34 -0.0184 0.0988 -0.0069 0.0951 -0.0004 0.0006 -0.0002 -0.0003
35 0.0209 -0.0069 0.0598 -0.0312 -0.0001 0.0013 -0.0003 -0.0002
36 0.0013 0.0951 -0.0312 0.2983 0.0005 -0.0005 -0.0022 -0.0007
37 -0.0011 -0.0004 -0.0001 0.0005 0.4087 0.0798 0.0667 -0.0674
38 -0.0008 0.0006 0.0013 -0.0005 0.0798 0.5255 -0.0144 -0.0457
39 -0.0004 -0.0002 -0.0003 -0.0022 0.0667 -0.0144 0.6659 -0.0584
40 0.0004 -0.0003 -0.0002 -0.0007 -0.0674 -0.0457 -0.0584 0.0860
41 -0.0004 0.0001 0.0001 -0.0001 -0.0438 -0.1325 -0.1113 0.0453
42 0.0000 -0.0002 0.0002 -0.0008 -0.0599 -0.1198 -0.2192 0.0682
43 -0.0001 0.0002 0.0001 -0.0004 -0.0468 -0.0056 0.0067 0.0021
44 -0.0003 -0.0003 -0.0001 -0.0009 -0.0106 -0.1164 0.1129 0.0026
45 0.0002 0.0001 0.0001 0.0006 0.0158 0.1217 -0.2525 0.0018
46 0.0023 0.0013 0.0047 0.0019 -0.0319 0.0182 -0.0090 0.0033
47 -0.0023 -0.0004 -0.0073 -0.0008 0.0107 0.0079 0.0306 0.0042
48 0.0011 -0.0021 -0.0025 0.0020 -0.0064 0.0332 -0.0009 0.0028
49 -0.0030 -0.0008 0.0002 -0.0001 0.0034 -0.0021 -0.0093 -0.0001
50 0.0008 -0.0013 0.0024 0.0002 -0.0015 0.0029 0.0007 -0.0009
51 -0.0023 -0.0005 0.0007 0.0006 0.0022 -0.0082 -0.0022 -0.0016
52 -0.0002 -0.0011 -0.0031 -0.0001 -0.0036 -0.0024 -0.0007 -0.0056
53 0.0012 -0.0011 -0.0010 -0.0001 0.0071 -0.0088 -0.0014 -0.0011
54 0.0006 -0.0005 -0.0014 0.0007 -0.0002 -0.0083 -0.0004 -0.0030
55 -0.0008 -0.0011 0.0007 -0.0018 -0.0244 -0.0171 -0.0452 -0.0054
56 0.0004 0.0008 -0.0005 0.0011 -0.0002 -0.0096 -0.0125 -0.0034
57 0.0003 0.0001 -0.0000 0.0007 -0.0089 -0.0077 -0.0106 -0.0019
58 -0.0001 0.0001 -0.0000 0.0006 -0.0006 0.0004 -0.0032 -0.0000
59 0.0002 -0.0003 0.0001 -0.0000 -0.0042 0.0005 -0.0032 -0.0008
60 0.0002 -0.0001 0.0002 0.0007 -0.0010 -0.0000 -0.0034 -0.0002
41 42 43 44 45 46 47 48
1 0.0001 -0.0005 0.0006 0.0004 0.0003 0.0032 0.0024 0.0048
2 0.0004 -0.0007 0.0004 -0.0003 0.0010 0.0088 -0.0033 0.0102
3 0.0007 0.0002 0.0002 -0.0003 -0.0004 0.0003 -0.0006 0.0044
4 0.0002 -0.0008 -0.0008 -0.0019 -0.0000 -0.0032 -0.0077 -0.0015
5 -0.0020 -0.0006 -0.0009 -0.0001 0.0006 -0.0069 -0.0009 -0.0054
6 -0.0016 0.0001 0.0001 0.0012 0.0004 -0.0027 0.0034 -0.0026
7 0.0000 0.0006 0.0006 0.0011 -0.0003 0.0043 0.0026 0.0036
8 0.0004 0.0003 0.0001 0.0002 -0.0002 0.0028 -0.0000 0.0028
9 0.0002 -0.0003 -0.0003 -0.0006 0.0001 -0.0008 -0.0017 -0.0011
10 -0.0005 0.0000 0.0002 0.0003 0.0001 0.0005 0.0015 0.0007
11 0.0012 0.0003 0.0001 -0.0001 -0.0005 0.0031 -0.0020 0.0018
12 0.0013 0.0002 -0.0002 -0.0003 -0.0005 0.0009 -0.0012 0.0007
13 0.0056 0.0000 -0.0014 0.0002 0.0009 -0.0198 -0.0258 -0.0083
14 -0.0022 0.0000 -0.0012 -0.0010 0.0010 -0.0293 0.0176 -0.0185
15 -0.0009 -0.0004 -0.0009 0.0021 0.0001 -0.0184 -0.0228 -0.0297
16 0.0001 0.0001 -0.0072 -0.0023 0.0010 -0.0015 -0.0016 -0.0010
17 -0.0010 0.0004 -0.0002 0.0006 -0.0013 0.0006 0.0039 -0.0012
18 -0.0006 -0.0009 -0.0002 -0.0001 0.0005 0.0017 0.0015 0.0050
19 -0.0066 -0.0016 -0.0082 -0.0085 0.0009 0.0035 0.0037 0.0158
20 -0.0019 0.0045 -0.0207 -0.0065 0.0024 -0.0004 -0.0034 -0.0083
21 -0.0063 0.0073 0.0306 0.0110 -0.0057 -0.0042 -0.0024 -0.0081
22 -0.0002 0.0001 0.0004 0.0003 -0.0001 0.0001 0.0004 -0.0000
23 0.0001 -0.0001 -0.0015 -0.0003 0.0002 -0.0001 -0.0002 0.0001
24 0.0003 0.0003 0.0010 0.0004 0.0001 0.0002 -0.0002 -0.0004
25 0.0001 0.0004 0.0002 0.0002 -0.0003 -0.0001 -0.0001 0.0009
26 0.0000 0.0004 0.0003 0.0002 -0.0004 -0.0002 0.0005 -0.0000
27 0.0010 0.0008 -0.0000 0.0005 -0.0004 0.0008 -0.0006 -0.0003
28 -0.0010 0.0008 -0.0061 0.0122 -0.0033 -0.0972 0.0138 -0.0332
29 -0.0248 -0.0020 0.0158 -0.0173 -0.0035 0.0094 -0.1422 -0.0237
30 -0.0212 -0.0008 -0.0166 0.0174 0.0104 -0.0088 -0.0143 -0.0603
31 -0.0014 0.0002 0.0004 -0.0001 0.0002 0.0011 0.0001 0.0006
32 -0.0006 -0.0000 -0.0002 0.0000 -0.0002 0.0041 -0.0039 0.0017
33 -0.0004 0.0000 -0.0001 -0.0003 0.0002 0.0023 -0.0023 0.0011
34 0.0001 -0.0002 0.0002 -0.0003 0.0001 0.0013 -0.0004 -0.0021
35 0.0001 0.0002 0.0001 -0.0001 0.0001 0.0047 -0.0073 -0.0025
36 -0.0001 -0.0008 -0.0004 -0.0009 0.0006 0.0019 -0.0008 0.0020
37 -0.0438 -0.0599 -0.0468 -0.0106 0.0158 -0.0319 0.0107 -0.0064
38 -0.1325 -0.1198 -0.0056 -0.1164 0.1217 0.0182 0.0079 0.0332
39 -0.1113 -0.2192 0.0067 0.1129 -0.2525 -0.0090 0.0306 -0.0009
40 0.0453 0.0682 0.0021 0.0026 0.0018 0.0033 0.0042 0.0028
41 0.1511 0.1290 0.0051 0.0125 0.0115 -0.0034 -0.0044 -0.0048
42 0.1290 0.2278 -0.0079 -0.0139 -0.0189 -0.0012 -0.0011 0.0009
43 0.0051 -0.0079 0.0625 0.0036 -0.0137 0.0032 0.0046 -0.0001
44 0.0125 -0.0139 0.0036 0.1329 -0.1315 -0.0037 -0.0050 -0.0010
45 0.0115 -0.0189 -0.0137 -0.1315 0.2645 0.0005 -0.0015 0.0012
46 -0.0034 -0.0012 0.0032 -0.0037 0.0005 0.4682 -0.0693 0.1431
47 -0.0044 -0.0011 0.0046 -0.0050 -0.0015 -0.0693 0.9436 0.1011
48 -0.0048 0.0009 -0.0001 -0.0010 0.0012 0.1431 0.1011 0.3753
49 0.0001 0.0003 -0.0024 0.0023 0.0004 -0.1844 0.1464 -0.0488
50 0.0009 0.0006 0.0009 -0.0001 0.0001 0.1437 -0.4142 0.0446
51 -0.0007 -0.0016 -0.0008 -0.0002 0.0010 -0.0502 0.0603 -0.1189
52 -0.0016 -0.0033 -0.0002 0.0004 -0.0005 -0.1470 -0.0854 -0.0673
53 0.0036 0.0021 -0.0013 0.0011 0.0002 -0.0835 -0.3874 -0.1299
54 0.0017 -0.0011 0.0000 0.0012 0.0002 -0.0621 -0.1428 -0.1734
55 0.0005 0.0017 0.0023 0.0023 -0.0023 0.0006 -0.0024 -0.0006
56 0.0017 0.0017 0.0005 0.0011 -0.0014 0.0006 -0.0061 -0.0007
57 0.0013 0.0031 0.0007 0.0002 0.0021 0.0002 -0.0030 -0.0001
58 0.0005 0.0009 -0.0005 0.0003 -0.0005 -0.0007 -0.0008 -0.0005
59 -0.0006 -0.0005 -0.0002 -0.0001 0.0002 -0.0002 0.0021 0.0005
60 0.0001 0.0005 0.0004 0.0001 0.0002 -0.0001 -0.0000 -0.0000
49 50 51 52 53 54 55 56
1 -0.0002 -0.0004 -0.0004 -0.0008 -0.0017 -0.0015 0.0020 0.0016
2 -0.0026 0.0043 -0.0002 -0.0015 -0.0011 -0.0030 -0.0007 0.0040
3 -0.0001 0.0003 0.0000 0.0002 -0.0011 -0.0022 0.0005 0.0011
4 0.0004 0.0022 0.0023 0.0014 0.0025 0.0026 -0.0046 -0.0002
5 0.0013 -0.0011 0.0011 0.0012 0.0021 0.0025 -0.0011 0.0003
6 0.0014 -0.0018 -0.0006 -0.0002 -0.0001 -0.0003 0.0024 -0.0023
7 -0.0007 -0.0003 -0.0018 -0.0013 -0.0021 -0.0022 0.0025 0.0010
8 -0.0004 0.0007 -0.0008 -0.0006 -0.0007 -0.0011 0.0002 -0.0001
9 -0.0001 0.0005 0.0008 0.0005 0.0009 0.0008 -0.0008 0.0001
10 0.0001 -0.0007 -0.0007 -0.0005 -0.0008 -0.0008 0.0010 -0.0004
11 -0.0010 0.0012 -0.0006 -0.0006 -0.0001 -0.0000 -0.0005 0.0018
12 -0.0006 0.0008 -0.0001 0.0003 0.0004 0.0007 -0.0011 0.0023
13 -0.0008 -0.0024 -0.0013 -0.0005 0.0010 -0.0039 -0.0038 0.0003
14 0.0048 -0.0089 0.0032 0.0065 0.0039 0.0071 0.0018 -0.0027
15 -0.0019 -0.0067 -0.0029 -0.0073 -0.0013 0.0009 0.0006 -0.0004
16 0.0001 0.0005 -0.0007 0.0003 0.0011 0.0006 -0.0062 0.0125
17 0.0010 -0.0034 0.0016 -0.0002 -0.0024 -0.0015 0.0060 0.0021
18 -0.0012 0.0010 -0.0010 -0.0007 -0.0016 -0.0017 -0.0134 0.0308
19 -0.0017 0.0027 -0.0031 -0.0005 -0.0035 -0.0021 -0.0880 -0.0096
20 0.0005 -0.0011 0.0017 -0.0001 0.0031 0.0015 -0.0127 -0.0607
21 0.0017 -0.0024 0.0025 -0.0011 0.0030 0.0005 -0.0469 -0.0293
22 -0.0000 -0.0002 0.0003 -0.0001 -0.0001 0.0001 0.0016 0.0003
23 -0.0001 0.0002 0.0000 0.0000 0.0002 0.0001 0.0005 0.0016
24 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0002 0.0006 -0.0013
25 0.0000 0.0002 -0.0004 0.0001 -0.0002 -0.0004 0.0020 0.0006
26 0.0001 -0.0002 -0.0002 0.0002 0.0000 0.0001 0.0009 -0.0032
27 0.0002 0.0002 -0.0007 0.0002 0.0003 0.0001 -0.0009 0.0044
28 -0.0293 0.0367 -0.0365 -0.0172 -0.0268 -0.0369 0.0021 0.0010
29 0.0480 -0.0148 0.0371 -0.0403 -0.0055 -0.0427 -0.0009 0.0019
30 -0.0286 0.0311 -0.0009 -0.0366 -0.0362 -0.0245 0.0003 -0.0000
31 -0.0047 -0.0012 -0.0037 0.0001 0.0004 -0.0008 0.0001 -0.0003
32 -0.0001 0.0037 0.0012 -0.0001 0.0013 0.0014 -0.0001 0.0008
33 -0.0030 0.0008 -0.0023 -0.0002 0.0012 0.0006 -0.0008 0.0004
34 -0.0008 -0.0013 -0.0005 -0.0011 -0.0011 -0.0005 -0.0011 0.0008
35 0.0002 0.0024 0.0007 -0.0031 -0.0010 -0.0014 0.0007 -0.0005
36 -0.0001 0.0002 0.0006 -0.0001 -0.0001 0.0007 -0.0018 0.0011
37 0.0034 -0.0015 0.0022 -0.0036 0.0071 -0.0002 -0.0244 -0.0002
38 -0.0021 0.0029 -0.0082 -0.0024 -0.0088 -0.0083 -0.0171 -0.0096
39 -0.0093 0.0007 -0.0022 -0.0007 -0.0014 -0.0004 -0.0452 -0.0125
40 -0.0001 -0.0009 -0.0016 -0.0056 -0.0011 -0.0030 -0.0054 -0.0034
41 0.0001 0.0009 -0.0007 -0.0016 0.0036 0.0017 0.0005 0.0017
42 0.0003 0.0006 -0.0016 -0.0033 0.0021 -0.0011 0.0017 0.0017
43 -0.0024 0.0009 -0.0008 -0.0002 -0.0013 0.0000 0.0023 0.0005
44 0.0023 -0.0001 -0.0002 0.0004 0.0011 0.0012 0.0023 0.0011
45 0.0004 0.0001 0.0010 -0.0005 0.0002 0.0002 -0.0023 -0.0014
46 -0.1844 0.1437 -0.0502 -0.1470 -0.0835 -0.0621 0.0006 0.0006
47 0.1464 -0.4142 0.0603 -0.0854 -0.3874 -0.1428 -0.0024 -0.0061
48 -0.0488 0.0446 -0.1189 -0.0673 -0.1299 -0.1734 -0.0006 -0.0007
49 0.1860 -0.1996 0.0861 0.0357 0.0017 0.0028 -0.0007 -0.0012
50 -0.1996 0.5392 -0.0581 0.0208 -0.1130 -0.0096 0.0009 0.0030
51 0.0861 -0.0581 0.0961 0.0100 -0.0291 0.0318 -0.0000 -0.0004
52 0.0357 0.0208 0.0100 0.1422 0.1071 0.1080 -0.0014 0.0002
53 0.0017 -0.1130 -0.0291 0.1071 0.5038 0.1931 0.0019 0.0029
54 0.0028 -0.0096 0.0318 0.1080 0.1931 0.1667 -0.0000 0.0010
55 -0.0007 0.0009 -0.0000 -0.0014 0.0019 -0.0000 0.4383 -0.2423
56 -0.0012 0.0030 -0.0004 0.0002 0.0029 0.0010 -0.2423 0.2709
57 -0.0000 0.0009 -0.0002 -0.0002 0.0020 0.0006 0.0975 0.0316
58 0.0001 0.0000 0.0000 0.0002 0.0007 0.0003 -0.3155 0.2367
59 0.0004 -0.0007 0.0001 -0.0004 -0.0010 -0.0005 0.2613 -0.2088
60 0.0001 -0.0001 0.0001 0.0001 0.0004 0.0001 0.0104 -0.0269
57 58 59 60
1 0.0021 -0.0010 0.0000 0.0006
2 0.0003 -0.0022 0.0007 -0.0013
3 0.0063 0.0003 0.0004 -0.0005
4 0.0030 0.0021 0.0014 -0.0014
5 -0.0072 -0.0004 0.0010 0.0010
6 -0.0066 -0.0017 -0.0003 0.0017
7 -0.0027 -0.0003 -0.0014 0.0011
8 0.0008 0.0002 -0.0002 0.0001
9 0.0022 0.0001 0.0005 -0.0007
10 -0.0014 -0.0008 0.0000 0.0003
11 0.0044 0.0013 -0.0007 -0.0005
12 0.0041 0.0014 -0.0004 -0.0006
13 0.0002 -0.0005 0.0002 -0.0002
14 0.0009 0.0003 -0.0002 -0.0006
15 -0.0023 -0.0005 0.0001 -0.0007
16 -0.0177 0.0011 0.0010 -0.0043
17 -0.0143 -0.0016 0.0004 0.0003
18 -0.0474 0.0002 -0.0007 -0.0047
19 -0.0420 -0.0130 -0.0148 -0.0370
20 -0.0190 0.0062 0.0056 0.0212
21 -0.1630 -0.0013 -0.0044 -0.0137
22 -0.0009 -0.0006 0.0006 -0.0000
23 -0.0023 0.0001 -0.0003 0.0004
24 0.0016 0.0002 0.0006 -0.0001
25 0.0005 0.0004 -0.0004 0.0005
26 0.0077 0.0001 -0.0001 0.0009
27 -0.0008 0.0012 -0.0006 -0.0007
28 -0.0002 0.0006 -0.0005 -0.0004
29 0.0000 -0.0005 -0.0006 -0.0002
30 0.0007 0.0000 0.0002 -0.0002
31 -0.0002 -0.0004 0.0003 0.0000
32 0.0002 0.0004 -0.0003 0.0001
33 0.0003 -0.0001 0.0002 0.0002
34 0.0001 0.0001 -0.0003 -0.0001
35 -0.0000 -0.0000 0.0001 0.0002
36 0.0007 0.0006 -0.0000 0.0007
37 -0.0089 -0.0006 -0.0042 -0.0010
38 -0.0077 0.0004 0.0005 -0.0000
39 -0.0106 -0.0032 -0.0032 -0.0034
40 -0.0019 -0.0000 -0.0008 -0.0002
41 0.0013 0.0005 -0.0006 0.0001
42 0.0031 0.0009 -0.0005 0.0005
43 0.0007 -0.0005 -0.0002 0.0004
44 0.0002 0.0003 -0.0001 0.0001
45 0.0021 -0.0005 0.0002 0.0002
46 0.0002 -0.0007 -0.0002 -0.0001
47 -0.0030 -0.0008 0.0021 -0.0000
48 -0.0001 -0.0005 0.0005 -0.0000
49 -0.0000 0.0001 0.0004 0.0001
50 0.0009 0.0000 -0.0007 -0.0001
51 -0.0002 0.0000 0.0001 0.0001
52 -0.0002 0.0002 -0.0004 0.0001
53 0.0020 0.0007 -0.0010 0.0004
54 0.0006 0.0003 -0.0005 0.0001
55 0.0975 -0.3155 0.2613 0.0104
56 0.0316 0.2367 -0.2088 -0.0269
57 0.2399 -0.0295 0.0038 -0.0313
58 -0.0295 0.3293 -0.2419 0.0317
59 0.0038 -0.2419 0.2033 0.0046
60 -0.0313 0.0317 0.0046 0.0534
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.6464 [ -3.1046]
d_dipole_x/ = -0.4453 [ -2.1390]
d_dipole_x/ = -0.2161 [ -1.0380]
d_dipole_x/ = 1.5560 [ 7.4738]
d_dipole_x/ = 0.6744 [ 3.2391]
d_dipole_x/ = -0.3885 [ -1.8662]
d_dipole_x/ = -1.0711 [ -5.1449]
d_dipole_x/ = -0.2660 [ -1.2777]
d_dipole_x/ = 0.3059 [ 1.4693]
d_dipole_x/ = -0.4166 [ -2.0011]
d_dipole_x/ = 0.0167 [ 0.0804]
d_dipole_x/ = 0.1936 [ 0.9297]
d_dipole_x/ = 0.6072 [ 2.9163]
d_dipole_x/ = 0.4648 [ 2.2323]
d_dipole_x/ = -0.0834 [ -0.4007]
d_dipole_x/ = 0.0995 [ 0.4782]
d_dipole_x/ = -0.1365 [ -0.6558]
d_dipole_x/ = -0.0037 [ -0.0177]
d_dipole_x/ = -0.2380 [ -1.1430]
d_dipole_x/ = 0.1326 [ 0.6371]
d_dipole_x/ = 0.3927 [ 1.8861]
d_dipole_x/ = 0.0314 [ 0.1510]
d_dipole_x/ = -0.0685 [ -0.3289]
d_dipole_x/ = -0.0272 [ -0.1305]
d_dipole_x/ = 0.0668 [ 0.3210]
d_dipole_x/ = -0.0245 [ -0.1176]
d_dipole_x/ = -0.0650 [ -0.3122]
d_dipole_x/ = -0.9693 [ -4.6557]
d_dipole_x/ = 0.0138 [ 0.0663]
d_dipole_x/ = -0.5381 [ -2.5848]
d_dipole_x/ = 0.1151 [ 0.5526]
d_dipole_x/ = -0.0068 [ -0.0327]
d_dipole_x/ = 0.0322 [ 0.1546]
d_dipole_x/ = -0.0281 [ -0.1348]
d_dipole_x/ = -0.0518 [ -0.2487]
d_dipole_x/ = -0.0174 [ -0.0833]
d_dipole_x/ = 0.7239 [ 3.4770]
d_dipole_x/ = -0.2949 [ -1.4163]
d_dipole_x/ = -0.1464 [ -0.7033]
d_dipole_x/ = 0.0650 [ 0.3122]
d_dipole_x/ = 0.0139 [ 0.0668]
d_dipole_x/ = -0.0048 [ -0.0231]
d_dipole_x/ = 0.0091 [ 0.0436]
d_dipole_x/ = 0.0483 [ 0.2322]
d_dipole_x/ = 0.0350 [ 0.1680]
d_dipole_x/ = 1.6070 [ 7.7186]
d_dipole_x/ = -0.0933 [ -0.4481]
d_dipole_x/ = 1.1611 [ 5.5768]
d_dipole_x/ = -0.6720 [ -3.2275]
d_dipole_x/ = 0.4184 [ 2.0095]
d_dipole_x/ = -0.2847 [ -1.3676]
d_dipole_x/ = -0.5993 [ -2.8788]
d_dipole_x/ = -0.2952 [ -1.4178]
d_dipole_x/ = -0.3440 [ -1.6522]
d_dipole_x/ = -0.4240 [ -2.0364]
d_dipole_x/ = -0.1813 [ -0.8709]
d_dipole_x/ = -0.2867 [ -1.3770]
d_dipole_x/ = 0.2674 [ 1.2843]
d_dipole_x/ = 0.0323 [ 0.1550]
d_dipole_x/ = 0.0470 [ 0.2257]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.4483 [ -2.1532]
d_dipole_y/ = -1.0204 [ -4.9013]
d_dipole_y/ = -0.3261 [ -1.5665]
d_dipole_y/ = 0.7549 [ 3.6261]
d_dipole_y/ = 1.7336 [ 8.3267]
d_dipole_y/ = 0.6563 [ 3.1525]
d_dipole_y/ = -0.3674 [ -1.7646]
d_dipole_y/ = -0.5450 [ -2.6177]
d_dipole_y/ = 0.1313 [ 0.6306]
d_dipole_y/ = 0.0752 [ 0.3610]
d_dipole_y/ = -0.8494 [ -4.0798]
d_dipole_y/ = -0.5062 [ -2.4314]
d_dipole_y/ = 0.3864 [ 1.8562]
d_dipole_y/ = 0.4104 [ 1.9713]
d_dipole_y/ = -0.0925 [ -0.4441]
d_dipole_y/ = -0.2806 [ -1.3479]
d_dipole_y/ = 0.8194 [ 3.9357]
d_dipole_y/ = 0.1903 [ 0.9139]
d_dipole_y/ = 0.1531 [ 0.7353]
d_dipole_y/ = -0.5225 [ -2.5095]
d_dipole_y/ = -0.0421 [ -0.2024]
d_dipole_y/ = -0.0184 [ -0.0884]
d_dipole_y/ = 0.0921 [ 0.4424]
d_dipole_y/ = -0.0227 [ -0.1091]
d_dipole_y/ = 0.0040 [ 0.0190]
d_dipole_y/ = -0.0533 [ -0.2562]
d_dipole_y/ = -0.0005 [ -0.0025]
d_dipole_y/ = -0.0788 [ -0.3785]
d_dipole_y/ = -0.4680 [ -2.2480]
d_dipole_y/ = 0.0031 [ 0.0151]
d_dipole_y/ = 0.0381 [ 0.1832]
d_dipole_y/ = 0.0936 [ 0.4493]
d_dipole_y/ = 0.0805 [ 0.3867]
d_dipole_y/ = -0.0672 [ -0.3228]
d_dipole_y/ = 0.0348 [ 0.1672]
d_dipole_y/ = 0.0763 [ 0.3664]
d_dipole_y/ = -0.1616 [ -0.7763]
d_dipole_y/ = 0.4902 [ 2.3545]
d_dipole_y/ = -0.1242 [ -0.5965]
d_dipole_y/ = -0.0767 [ -0.3683]
d_dipole_y/ = 0.1574 [ 0.7559]
d_dipole_y/ = -0.0268 [ -0.1289]
d_dipole_y/ = 0.0148 [ 0.0711]
d_dipole_y/ = 0.0804 [ 0.3863]
d_dipole_y/ = 0.0321 [ 0.1541]
d_dipole_y/ = -0.0202 [ -0.0972]
d_dipole_y/ = 1.6492 [ 7.9215]
d_dipole_y/ = 0.2425 [ 1.1649]
d_dipole_y/ = 0.3011 [ 1.4464]
d_dipole_y/ = -0.9363 [ -4.4971]
d_dipole_y/ = -0.0432 [ -0.2077]
d_dipole_y/ = -0.2321 [ -1.1149]
d_dipole_y/ = -0.9544 [ -4.5842]
d_dipole_y/ = -0.2526 [ -1.2134]
d_dipole_y/ = -0.0410 [ -0.1970]
d_dipole_y/ = -0.2110 [ -1.0136]
d_dipole_y/ = 0.2240 [ 1.0759]
d_dipole_y/ = 0.0560 [ 0.2689]
d_dipole_y/ = 0.2153 [ 1.0339]
d_dipole_y/ = -0.0577 [ -0.2770]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0073 [ 0.0350]
d_dipole_z/ = -0.1491 [ -0.7162]
d_dipole_z/ = -0.2990 [ -1.4363]
d_dipole_z/ = -0.5052 [ -2.4265]
d_dipole_z/ = 0.5523 [ 2.6527]
d_dipole_z/ = 0.9978 [ 4.7925]
d_dipole_z/ = 0.3574 [ 1.7166]
d_dipole_z/ = 0.0023 [ 0.0112]
d_dipole_z/ = -0.3578 [ -1.7184]
d_dipole_z/ = 0.2284 [ 1.0970]
d_dipole_z/ = -0.3984 [ -1.9135]
d_dipole_z/ = -0.6610 [ -3.1749]
d_dipole_z/ = -0.0930 [ -0.4469]
d_dipole_z/ = 0.0373 [ 0.1793]
d_dipole_z/ = 0.4045 [ 1.9428]
d_dipole_z/ = -0.0403 [ -0.1935]
d_dipole_z/ = 0.0384 [ 0.1842]
d_dipole_z/ = 0.3915 [ 1.8807]
d_dipole_z/ = 0.1396 [ 0.6705]
d_dipole_z/ = 0.0560 [ 0.2688]
d_dipole_z/ = 0.1029 [ 0.4941]
d_dipole_z/ = -0.0257 [ -0.1232]
d_dipole_z/ = 0.0590 [ 0.2833]
d_dipole_z/ = 0.1032 [ 0.4957]
d_dipole_z/ = -0.0625 [ -0.3001]
d_dipole_z/ = -0.0081 [ -0.0389]
d_dipole_z/ = 0.0229 [ 0.1101]
d_dipole_z/ = -0.2932 [ -1.4083]
d_dipole_z/ = 0.0754 [ 0.3620]
d_dipole_z/ = -0.5619 [ -2.6990]
d_dipole_z/ = -0.0436 [ -0.2092]
d_dipole_z/ = 0.0212 [ 0.1017]
d_dipole_z/ = 0.1079 [ 0.5181]
d_dipole_z/ = -0.0542 [ -0.2604]
d_dipole_z/ = -0.0087 [ -0.0418]
d_dipole_z/ = 0.0545 [ 0.2619]
d_dipole_z/ = 0.0010 [ 0.0047]
d_dipole_z/ = -0.1887 [ -0.9063]
d_dipole_z/ = 0.0734 [ 0.3526]
d_dipole_z/ = -0.0379 [ -0.1819]
d_dipole_z/ = 0.0199 [ 0.0955]
d_dipole_z/ = 0.0300 [ 0.1441]
d_dipole_z/ = -0.0316 [ -0.1518]
d_dipole_z/ = 0.0248 [ 0.1190]
d_dipole_z/ = 0.0111 [ 0.0532]
d_dipole_z/ = 0.8761 [ 4.2082]
d_dipole_z/ = 0.1297 [ 0.6228]
d_dipole_z/ = 0.9704 [ 4.6612]
d_dipole_z/ = -0.2173 [ -1.0437]
d_dipole_z/ = 0.1319 [ 0.6336]
d_dipole_z/ = -0.3177 [ -1.5258]
d_dipole_z/ = -0.2488 [ -1.1949]
d_dipole_z/ = -0.3040 [ -1.4604]
d_dipole_z/ = -0.4247 [ -2.0398]
d_dipole_z/ = -0.1734 [ -0.8328]
d_dipole_z/ = 0.0706 [ 0.3390]
d_dipole_z/ = -0.5130 [ -2.4639]
d_dipole_z/ = 0.0755 [ 0.3629]
d_dipole_z/ = -0.0704 [ -0.3383]
d_dipole_z/ = 0.2721 [ 1.3070]
triangle hessian written to /home/bylaska/SNWC/tntjob_33427/dft-b3lyp-C3H7N5O5-33427.hess
derivative dipole written to /home/bylaska/SNWC/tntjob_33427/dft-b3lyp-C3H7N5O5-33427.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/SNWC/tntjob_33427/dft-b3lyp-C3H7N5O5-33427.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
--------------------------------------------------------------------------
N 1 -9.6169202D-01 -1.5722405D+00 3.8622098D-01 1.4003070D+01
N 2 -2.4234138D+00 -3.6330342D+00 -2.9666780D-01 1.4003070D+01
O 3 -4.4117448D+00 -3.9600264D+00 8.3716934D-01 1.5994910D+01
O 4 -1.5355184D+00 -5.0121911D+00 -1.9311460D+00 1.5994910D+01
C 5 1.1084762D+00 -9.7337631D-01 -1.3941324D+00 1.2000000D+01
C 6 -2.2727796D+00 6.1027938D-01 1.5207910D+00 1.2000000D+01
N 7 -2.0957990D+00 2.8452649D+00 -5.9277698D-02 1.4003070D+01
H 8 -4.2279529D+00 8.6131741D-02 1.8219568D+00 1.0078250D+00
H 9 -1.4092995D+00 1.0699257D+00 3.3330731D+00 1.0078250D+00
N 10 2.2389097D+00 1.3945222D+00 -6.3622428D-01 1.4003070D+01
H 11 2.5096976D+00 -2.4584845D+00 -1.3674269D+00 1.0078250D+00
H 12 3.6744642D-01 -7.4322999D-01 -3.2997782D+00 1.0078250D+00
C 13 5.2305275D-01 3.5949332D+00 -4.7147868D-01 1.2000000D+01
H 14 1.1559605D+00 4.7525038D+00 1.0978147D+00 1.0078250D+00
H 15 6.0773045D-01 4.6866874D+00 -2.2066633D+00 1.0078250D+00
N 16 4.2042445D+00 1.2665099D+00 1.1529254D+00 1.4003070D+01
O 17 5.1718387D+00 -7.9173042D-01 1.5171575D+00 1.5994910D+01
O 18 4.8474051D+00 3.2660984D+00 2.1144654D+00 1.5994910D+01
O 19 -3.2241815D+00 2.2399295D+00 -2.4690660D+00 1.5994910D+01
H 20 -4.6647642D+00 3.3493658D+00 -2.5511042D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.02334D+01
2 4.07216D+00 3.37048D+01
3 -1.36783D+01 8.01405D+00 2.24350D+01
4 -9.02265D+00 -1.54767D+00 3.53417D+00 4.86900D+01
5 -5.42878D-01 -9.09154D+00 -4.82753D-01 1.81970D+00 3.93860D+01
6 1.77920D+00 -2.55707D+00 -6.12557D+00 -2.07284D+01 1.25609D+01 4.07288D+01
7 -4.26144D+00 -2.92209D+00 8.39501D-01 -2.51908D+01 -3.71763D+00 1.07094D+01 2.97764D+01
8 -3.49163D+00 -5.62859D-01 1.19328D+00 -4.22750D+00 -8.77352D+00 6.73699D-01 5.44018D+00 7.77236D+00
9 7.53965D-01 8.12023D-01 1.84801D+00 1.10127D+01 5.60272D-02 -1.38470D+01 -1.51615D+01 5.05093D-02 1.29129D+01
10 2.12659D+00 -6.40811D-01 -2.32788D-01 -1.18020D+01 3.69982D+00 6.46328D+00 -2.17270D+00 2.61045D+00 4.64402D+00 1.14478D+01
11 8.38912D-02 -3.79345D+00 -3.87770D+00 4.47533D+00 -1.69010D+01 -1.10755D+01 1.35349D+00 1.75493D+00 -9.69966D-01 -5.31181D+00
12 -1.21078D-01 -3.64019D+00 -1.78288D+00 7.01708D+00 -1.07576D+01 -1.84981D+01 3.86192D+00 -1.70531D+00 -2.06595D+00 -1.01074D+01
13 -7.66698D+00 6.36512D-01 3.43608D+00 -2.01084D+00 -2.29350D+00 9.38554D-02 4.93802D-01 6.53034D-02 1.45912D-01 -3.80304D-01
14 -1.51121D-01 -6.60411D+00 -8.80303D-01 -1.99615D+00 -1.01509D+00 1.83074D+00 -7.17276D-02 -6.21202D-02 -3.45092D-01 -4.13408D-02
15 5.77161D+00 -3.43979D-01 -1.02043D+01 -8.28517D-01 1.51446D+00 1.17869D+00 -5.96794D-02 -6.47116D-01 -4.16234D-02 -1.70293D-01
16 -9.41943D+00 8.25644D-01 3.07391D+00 3.05711D+00 4.40357D-01 -7.47459D-01 -5.60985D-01 -2.29133D-01 2.04847D-01 -3.46419D-01
17 3.19738D-01 -8.11606D+00 -3.09377D+00 -5.69906D-01 -3.30619D+00 -8.37943D-01 5.02252D-01 -2.25565D-01 -4.08158D-01 5.60042D-03
18 3.10548D+00 -1.47528D+00 -6.05622D+00 -2.22941D+00 -2.00555D+00 -1.07052D+00 9.94318D-01 2.74085D-01 -3.33269D-01 2.74999D-01
19 5.78792D-01 1.26184D+00 -4.65806D-01 -6.65126D-01 -1.13301D-01 1.22488D-01 2.57770D-01 -1.58351D-01 -2.27120D-01 1.01751D-01
20 3.25619D-01 -4.96009D+00 5.25015D-01 1.14693D+00 4.59333D-01 6.88632D-01 -1.55715D-01 -9.32573D-03 -1.01663D-02 -1.12951D-01
21 -7.77401D-01 9.63042D-02 6.81761D-01 2.09115D-01 -1.75797D-02 1.65456D-02 -1.41253D-01 -7.73113D-02 3.36521D-02 -4.12221D-03
22 -4.76495D+00 6.03864D-01 1.33977D+00 -3.62057D-01 1.24278D+00 1.53657D+00 2.56350D-01 -1.30176D+00 -8.13630D-01 1.66125D-01
23 6.90164D+00 8.87458D-01 -2.01221D+00 3.13581D+00 6.44199D-01 -1.84667D+00 -1.67821D+00 -1.14737D+00 5.70287D-01 -6.40598D-01
24 4.97323D+00 -7.56502D-01 -1.72455D+00 1.39124D+00 1.92157D-01 -3.23151D-01 -6.46254D-01 2.10513D-01 1.76705D-01 -1.38617D-01
25 2.13593D+00 2.59675D+00 4.55085D+00 -6.00729D-01 -9.64875D-01 2.03899D-01 1.23720D-01 -1.18594D-02 1.12812D-01 -6.97782D-03
26 -1.83599D+00 -4.66046D+00 -6.17740D+00 2.29063D+00 8.08403D-01 -2.16045D+00 -6.42766D-01 -1.63163D-01 4.95985D-01 -3.28244D-01
27 6.74017D-02 -3.21942D+00 -1.48458D+00 9.95145D-01 -1.41457D+00 -2.00968D+00 -3.23619D-01 1.28637D-01 2.68003D-01 -4.10268D-01
28 -1.46082D+00 -3.12965D+00 -6.60665D-01 -1.93343D-01 5.27650D-01 5.83957D-01 -3.05725D-01 -2.59719D-01 1.28558D-02 1.15303D-01
29 -1.76295D+00 -1.71489D+00 2.43573D-01 1.01662D-01 1.60498D-01 1.48734D-01 -3.00365D-01 -1.27175D-01 6.13512D-02 -1.27562D-01
30 1.74879D-01 7.90264D-01 8.21131D-01 2.35463D-01 -2.32521D-01 -3.11773D-01 -6.51548D-02 6.55888D-02 6.51793D-02 -1.04894D-01
31 -4.39381D+00 3.44908D+00 1.82477D+00 -3.24293D+00 9.58034D-01 2.69105D+00 1.46521D+00 1.22102D-01 -8.54766D-01 9.14618D-01
32 -2.07283D+00 2.65648D+00 -7.02334D-01 1.12526D+00 1.70891D+00 2.53224D-01 -4.08377D-01 -3.83776D-01 2.91485D-01 -5.20675D-01
33 5.53165D+00 -4.77544D+00 -1.48002D+00 2.88695D-01 -2.78465D-02 3.62910D-01 -1.46860D-02 7.30135D-02 -1.50380D-01 -5.02264D-02
34 -1.97381D-01 -2.03276D+00 8.06238D+00 1.66771D+00 1.78511D+00 9.05088D-01 -9.15561D-01 -1.60135D-01 6.61377D-02 2.11381D-03
35 -6.92752D-01 -6.29179D-01 1.28988D+00 -6.18413D-01 1.63771D+00 1.83393D+00 2.13157D-01 -8.88848D-02 -3.05399D-01 4.86814D-01
36 1.72199D+00 2.16539D+00 -6.73265D+00 2.19266D+00 -5.01312D-01 -1.91422D+00 -9.75040D-01 -1.87000D-01 6.52230D-01 -7.07972D-01
37 -3.06450D-01 5.94929D-01 1.45760D-01 -5.80896D-02 -1.47273D-01 -2.30835D-01 -1.78031D-01 -2.69147D-02 8.72737D-02 -9.59061D-02
38 2.59811D-01 3.09233D-01 3.40298D-02 -2.79016D-01 -2.46295D-01 -6.09574D-02 1.81798D-01 2.60947D-02 -7.74192D-02 2.34877D-02
39 -7.55943D-02 -9.75349D-02 9.72201D-02 -1.15247D-01 1.98520D-02 1.06050D-01 4.77679D-02 6.91396D-02 1.30356D-02 2.40748D-02
40 1.11677D-03 -2.05448D-01 8.14619D-02 -2.45966D-01 -1.14342D-01 8.77952D-02 8.95695D-02 3.84013D-02 -2.94328D-02 6.26608D-02
41 3.80342D-02 1.03886D-01 1.81400D-01 4.09223D-02 -5.31337D-01 -4.15386D-01 5.20459D-03 8.84503D-02 4.56087D-02 -1.33406D-01
42 -1.38969D-01 -1.85523D-01 4.00671D-02 -2.15630D-01 -1.64050D-01 3.64660D-02 1.61327D-01 6.22920D-02 -8.42588D-02 5.72202D-03
43 1.49716D-01 1.05208D-01 4.29901D-02 -2.00270D-01 -2.47479D-01 3.11885D-02 1.41122D-01 1.24735D-02 -7.82162D-02 5.66850D-02
44 1.14874D-01 -9.15785D-02 -7.97974D-02 -5.06032D-01 -2.39642D-02 3.17960D-01 2.75095D-01 5.88756D-02 -1.60953D-01 7.43739D-02
45 8.82820D-02 2.77831D-01 -1.11660D-01 -8.78556D-03 1.71339D-01 1.12964D-01 -8.67251D-02 -3.83511D-02 3.29478D-02 2.65853D-02
46 2.31362D-01 6.29421D-01 2.37677D-02 -2.28087D-01 -4.92791D-01 -1.96147D-01 2.86942D-01 1.86366D-01 -5.31048D-02 3.36084D-02
47 1.71079D-01 -2.35732D-01 -4.52903D-02 -5.50399D-01 -6.73934D-02 2.43129D-01 1.76943D-01 -2.07366D-03 -1.11991D-01 9.89130D-02
48 3.43537D-01 7.28855D-01 3.12894D-01 -1.06565D-01 -3.88133D-01 -1.86346D-01 2.38173D-01 1.86503D-01 -7.04623D-02 4.60279D-02
49 -1.06354D-02 -1.72015D-01 -9.21660D-03 2.69250D-02 8.72464D-02 9.03227D-02 -4.16250D-02 -2.74668D-02 -5.00401D-03 3.67721D-03
50 -2.91590D-02 2.85140D-01 1.75011D-02 1.45122D-01 -7.40704D-02 -1.22127D-01 -1.87414D-02 4.39151D-02 3.38141D-02 -4.21054D-02
51 -2.80665D-02 -1.44822D-02 1.53252D-03 1.50893D-01 7.26572D-02 -4.27562D-02 -1.09588D-01 -5.01188D-02 5.07762D-02 -4.31598D-02
52 -5.31623D-02 -9.82878D-02 1.53640D-02 9.64047D-02 8.26217D-02 -1.34206D-02 -8.25664D-02 -3.64478D-02 2.90024D-02 -2.97370D-02
53 -1.12258D-01 -7.41826D-02 -7.55050D-02 1.64120D-01 1.39721D-01 -3.47722D-03 -1.32613D-01 -4.42849D-02 5.37172D-02 -4.77991D-02
54 -1.03535D-01 -2.01535D-01 -1.45702D-01 1.71455D-01 1.69816D-01 -1.68181D-02 -1.34651D-01 -6.90842D-02 5.15022D-02 -5.00512D-02
55 1.32269D-01 -4.92600D-02 3.16716D-02 -3.06362D-01 -7.63011D-02 1.60814D-01 1.56728D-01 1.52383D-02 -5.24610D-02 6.14888D-02
56 1.07158D-01 2.68421D-01 7.03196D-02 -1.39673D-02 2.20057D-02 -1.56179D-01 5.95797D-02 -5.35303D-03 5.42369D-03 -2.79632D-02
57 1.39906D-01 1.95129D-02 4.22798D-01 1.97224D-01 -4.78722D-01 -4.40391D-01 -1.67323D-01 4.75737D-02 1.34748D-01 -8.83156D-02
58 -2.58186D-01 -5.96404D-01 6.85339D-02 5.48400D-01 -9.56870D-02 -4.48382D-01 -7.31072D-02 5.64082D-02 2.29207D-02 -1.89311D-01
59 1.29095D-02 1.84861D-01 1.02020D-01 3.75012D-01 2.71855D-01 -7.16401D-02 -3.47561D-01 -4.79846D-02 1.15290D-01 1.20760D-04
60 1.50734D-01 -3.56505D-01 -1.36283D-01 -3.65171D-01 2.60623D-01 4.49834D-01 2.74405D-01 1.88115D-02 -1.82386D-01 6.58611D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.79851D+01
12 1.53327D+01 2.05703D+01
13 4.72583D-01 2.60782D-01 4.38727D+01
14 -3.05405D-02 6.63659D-02 -1.01461D+01 4.55652D+01
15 -4.98617D-01 -3.40123D-01 6.50793D+00 8.02658D-01 4.54081D+01
16 -7.82736D-01 -3.32949D-01 -1.59112D+00 1.49989D+00 5.91248D-01 5.29544D+01
17 3.38941D-01 2.37695D-01 1.08490D+00 1.34963D+00 1.72631D-01 9.74219D+00 3.38819D+01
18 -2.75304D-01 2.62776D-01 8.32113D-01 -9.47820D-01 -8.13608D-01 1.96832D+00 1.62129D+00 4.69096D+01
19 -3.17113D-02 -1.49375D-02 -1.41794D-01 -4.17669D-01 -7.13034D-02 -6.84990D+00 -2.78735D+00 4.04569D-01 2.96811D+01
20 -2.04009D-01 -3.82900D-01 -4.86845D-01 1.08412D-02 2.52974D-02 -1.31102D+00 -1.07201D+01 2.12183D+00 5.56195D+00 2.47927D+01
21 -7.95719D-02 -7.61251D-02 2.80028D-01 2.30901D-01 2.72285D-01 -3.34152D-02 5.86078D+00 -8.04063D+00 2.84249D+00 -5.85989D+00
22 -6.00718D-01 -5.63023D-01 -3.72247D-01 5.90922D-01 -1.26975D-01 -8.87567D+01 -1.84717D+01 1.09405D+01 1.47445D+00 -8.62641D-01
23 4.81982D-01 7.35729D-01 1.05476D-01 -1.45583D+00 -1.13563D-01 -1.84786D+01 -1.79819D+01 2.85866D+00 -7.41171D+00 -3.36662D+00
24 1.13391D-01 1.65020D-01 6.60896D-02 -8.77820D-01 7.68201D-02 7.37559D+00 1.94168D+00 -1.55862D+01 5.22877D+00 2.80944D+00
25 6.62752D-01 1.69203D-01 3.69261D-01 3.97766D-01 -3.63638D-02 -2.98540D+01 -8.00741D+00 -2.98885D+01 7.50301D-02 -1.11947D-01
26 -4.76333D-01 2.64926D-01 -6.49297D-01 -5.60321D-01 -1.19841D-01 -8.55742D+00 -1.70086D+01 -1.36797D+01 3.73624D+00 1.31930D+00
27 7.20267D-01 8.45539D-01 -3.35252D-01 -4.69475D-01 -4.50751D-01 -2.79808D+01 -1.21399D+01 -7.06130D+01 -3.40863D+00 3.28747D-02
28 -1.81110D-01 -1.15742D-01 -8.30415D+00 -9.14017D-01 -1.65073D+00 2.11640D-01 5.11274D-01 -4.04863D-01 -3.99511D+00 1.90525D+00
29 -2.74805D-02 3.20959D-02 -1.81461D+00 -1.40128D+01 -9.35837D-01 6.70572D-02 -3.24491D-01 1.79799D-01 1.21851D+00 7.67183D-01
30 1.53454D-02 1.88803D-01 -2.87207D+00 -2.35987D+00 -5.26410D+00 1.51672D-01 -1.47416D-01 -1.69752D-01 -6.06809D-03 3.94528D-01
31 -9.35839D-01 -1.14775D+00 -5.21778D+01 4.16254D+01 -9.99345D-01 -9.63091D-01 -5.99589D-01 -3.62877D-02 -9.43431D-02 1.05641D-01
32 -7.02868D-01 -2.16073D-01 4.03428D+01 -5.75756D+01 1.36996D+00 -3.77454D-01 -5.74619D-01 3.89597D-01 1.82280D-01 2.25551D-02
33 7.04664D-02 -1.50835D-01 -3.09279D+00 3.59785D+00 -1.38882D+01 1.02212D+00 6.68070D-01 -2.03373D-01 -6.64016D-02 -4.64320D-02
34 -3.39400D-01 -3.29335D-01 -2.46702D+01 4.28016D+00 -2.68067D+01 2.75847D-01 -1.18474D+00 2.91141D-01 4.20881D-01 9.42496D-02
35 -4.49206D-01 -7.88418D-01 5.67880D+00 -1.56926D+01 1.03339D+01 3.40087D-02 -1.31703D-01 6.20633D-02 1.29068D-01 -1.83739D-01
36 4.69311D-01 9.93443D-01 -2.62249D+01 8.28125D+00 -7.71131D+01 -2.73138D-02 5.03029D-01 -2.35227D-01 3.14429D-01 -4.37956D-01
37 1.42045D-01 2.23339D-01 1.83197D+00 -1.78802D-01 3.98174D-01 -6.94240D-01 -1.18764D+00 1.41668D+00 -1.20030D+01 -4.25230D+00
38 9.04480D-03 -3.09251D-04 1.13722D+00 -2.34088D+00 -3.99235D-01 -2.74803D+00 -1.22919D+00 9.64604D-01 -1.50100D+00 -6.17875D+00
39 -9.27311D-02 -9.37596D-02 8.54448D-01 -7.06315D-01 -9.96551D-02 2.52313D+00 7.06204D-01 -3.27493D-01 2.06494D+00 1.88747D+00
40 -2.04463D-02 -5.85540D-02 -1.21572D+00 6.93417D-01 5.64134D-03 1.65284D-01 9.05370D-02 -1.20881D-01 -4.31641D+00 -3.54498D+00
41 3.04210D-01 3.20130D-01 1.59832D+00 -6.26563D-01 -2.63106D-01 2.75633D-02 -3.01583D-01 -1.69837D-01 -1.75067D+00 -5.10925D-01
42 6.45986D-02 5.53831D-02 6.93044D-03 4.94660D-03 -1.20394D-01 2.97312D-02 1.15850D-01 -2.46850D-01 -4.31887D-01 1.18565D+00
43 1.81414D-02 -5.00308D-02 -4.16450D-01 -3.36080D-01 -2.64846D-01 -2.05715D+00 -5.63286D-02 -6.23552D-02 -2.18689D+00 -5.50994D+00
44 -2.29683D-02 -6.82737D-02 5.81623D-02 -2.82075D-01 5.92365D-01 -6.72857D-01 1.75675D-01 -1.80372D-02 -2.25416D+00 -1.74115D+00
45 -1.24591D-01 -1.34497D-01 2.68808D-01 2.95823D-01 2.39042D-02 2.84112D-01 -3.77510D-01 1.50363D-01 2.50649D-01 6.49953D-01
46 2.03937D-01 5.81401D-02 -1.52472D+00 -2.25863D+00 -1.41618D+00 -1.12455D-01 4.97432D-02 1.31104D-01 2.49428D-01 -2.95974D-02
47 -1.36067D-01 -8.24881D-02 -1.99015D+00 1.35443D+00 -1.76044D+00 -1.22826D-01 3.01927D-01 1.13907D-01 2.60825D-01 -2.42764D-01
48 1.22279D-01 4.93506D-02 -6.38273D-01 -1.42400D+00 -2.29223D+00 -7.67246D-02 -9.23802D-02 3.88665D-01 1.12723D+00 -5.92630D-01
49 -6.43162D-02 -3.56061D-02 -6.10431D-02 3.45360D-01 -1.39636D-01 5.74859D-03 7.07823D-02 -8.41985D-02 -1.12308D-01 3.61928D-02
50 7.55754D-02 5.11413D-02 -1.69792D-01 -6.41110D-01 -4.82066D-01 3.57040D-02 -2.44843D-01 6.96607D-02 1.78749D-01 -7.18301D-02
51 -3.51478D-02 -4.15117D-03 -9.07458D-02 2.28737D-01 -2.09280D-01 -5.07919D-02 1.13853D-01 -7.27270D-02 -2.09368D-01 1.14392D-01
52 -3.58731D-02 1.73582D-02 -3.90424D-02 4.68318D-01 -5.28006D-01 1.97818D-02 -1.60492D-02 -5.19300D-02 -3.08524D-02 -8.71528D-03
53 -7.29221D-03 2.52997D-02 6.90282D-02 2.80904D-01 -9.41203D-02 7.69033D-02 -1.76724D-01 -1.14386D-01 -2.36068D-01 2.07853D-01
54 -2.70300D-03 4.68194D-02 -2.79672D-01 5.13831D-01 6.45734D-02 4.11849D-02 -1.08750D-01 -1.25355D-01 -1.40306D-01 9.70216D-02
55 -2.93149D-02 -6.57045D-02 -2.72245D-01 1.32313D-01 4.64319D-02 -4.46980D-01 4.35182D-01 -9.70801D-01 -5.88071D+00 -8.51521D-01
56 1.11317D-01 1.43247D-01 2.19905D-02 -1.93930D-01 -3.16234D-02 8.99205D-01 1.53307D-01 2.22060D+00 -6.43429D-01 -4.05785D+00
57 2.72280D-01 2.58580D-01 1.73431D-02 6.61668D-02 -1.64226D-01 -1.27615D+00 -1.02915D+00 -3.42308D+00 -2.80729D+00 -1.26887D+00
58 3.24341D-01 3.39311D-01 -1.45305D-01 9.52075D-02 -1.30871D-01 3.21276D-01 -4.60623D-01 4.70191D-02 -3.46669D+00 1.64351D+00
59 -1.82608D-01 -1.11574D-01 6.39169D-02 -6.38212D-02 1.65728D-02 2.90484D-01 1.06644D-01 -2.00434D-01 -3.95068D+00 1.49316D+00
60 -1.23175D-01 -1.57791D-01 -6.54689D-02 -1.77097D-01 -1.95143D-01 -1.24796D+00 9.58136D-02 -1.35761D+00 -9.84616D+00 5.65391D+00
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 2.75443D+01
22 2.84772D-01 3.28423D+02
23 1.02237D+00 6.74567D+01 7.78535D+01
24 -1.14313D+00 -4.14357D+01 -9.02348D+00 5.85562D+01
25 4.79194D-01 -1.01692D+01 -4.87252D+00 -2.62145D+01 1.04024D+02
26 6.16602D+00 -3.42606D+00 -4.96796D-01 -7.16680D+00 2.31968D+01 7.43521D+01
27 -5.88981D+00 5.74801D-02 3.40982D-01 6.25683D+00 1.06536D+02 5.12300D+01 2.70910D+02
28 1.09682D+00 1.28073D-01 -1.89937D-02 -1.62850D-01 -1.57706D-01 -9.26902D-02 7.46894D-02 2.90576D+01
29 -6.40141D-01 2.05725D-02 -2.94431D-02 3.40607D-02 -1.81903D-01 1.37501D-01 -4.74134D-02 -1.69268D+00 4.14654D+01
30 4.14469D-01 -1.99407D-01 -8.49929D-02 1.81374D-01 1.12079D-01 1.91336D-01 3.46548D-01 1.01689D+01 6.08383D+00 1.51321D+01
31 -1.15701D-02 5.63004D-02 1.02625D+00 3.50209D-01 1.98456D-01 -7.27334D-02 2.28929D-01 4.02418D+00 -3.26226D+00 -6.38276D-02
32 -1.52527D-02 1.07064D-01 6.70388D-01 1.33275D-01 -3.24025D-01 1.53136D-02 -7.38008D-01 4.65115D+00 -7.16156D+00 5.78051D-01
33 -9.25039D-02 6.37186D-01 -8.59740D-01 -4.87428D-01 -7.48327D-03 -6.17812D-02 4.02260D-02 1.42549D+00 -2.36380D+00 -2.52618D-01
34 -6.82628D-02 3.91896D-01 2.68598D-01 -6.95012D-02 -3.40042D-01 4.32139D-01 -2.88856D-01 -2.51004D+00 -6.25994D-02 -3.34704D+00
35 -5.62804D-02 3.49306D-01 1.20584D-01 -1.64617D-02 -1.35544D-01 9.86634D-02 -3.22068D-02 -5.55877D+00 -4.01631D-01 -7.88350D+00
36 -2.18561D-01 -2.42355D-01 -8.13390D-02 -1.16754D-02 -1.78867D-01 -3.91209D-01 -7.84576D-01 -2.34522D+00 -7.38847D-01 -9.17573D-01
37 -3.75789D-01 3.36778D-01 3.41020D-01 -6.09856D-02 -1.28809D-01 1.23973D-02 -2.10882D-01 -6.62847D+00 2.27684D+00 -2.05101D+00
38 1.17732D+00 2.90085D-01 -7.99256D-01 7.17479D-01 3.61022D-02 1.21760D-01 -2.18522D-01 1.12659D+00 -1.11124D+01 -1.33288D+00
39 -7.17287D+00 -2.72572D-01 1.39215D+00 -7.77680D-01 1.45415D-01 -1.53820D-01 1.89660D-02 -9.80533D-01 -2.11913D+00 -5.89750D+00
40 -5.96627D+00 -9.47006D-02 1.57137D-01 -1.17509D-02 6.48431D-02 -5.61045D-01 4.98490D-01 1.48878D+00 3.23480D+00 3.52903D+00
41 -1.66963D+00 -2.30812D-01 1.23965D-01 2.75066D-01 1.19645D-01 3.30558D-02 9.90547D-01 -2.65535D-01 -6.59440D+00 -5.64756D+00
42 1.94114D+00 8.53673D-02 -7.47642D-02 2.97217D-01 4.43958D-01 3.87678D-01 7.59685D-01 2.06751D-01 -5.29525D-01 -2.17646D-01
43 8.14435D+00 3.54365D-01 -1.44140D+00 1.02255D+00 1.98496D-01 2.66735D-01 -5.57808D-03 -1.61527D+00 4.20749D+00 -4.41542D+00
44 2.92669D+00 3.21027D-01 -3.16136D-01 4.13295D-01 1.54964D-01 1.53703D-01 5.35898D-01 3.23707D+00 -4.60120D+00 4.62974D+00
45 -1.51533D+00 -1.16499D-01 1.67346D-01 7.19755D-02 -2.93256D-01 -3.47578D-01 -3.84129D-01 -8.74606D-01 -9.39206D-01 2.77692D+00
46 -3.00126D-01 2.45961D-02 -2.74578D-02 5.76745D-02 -1.50274D-02 -6.16312D-02 2.15416D-01 -6.94277D+00 6.70033D-01 -6.25345D-01
47 -1.74144D-01 1.06663D-01 -4.63951D-02 -5.37096D-02 -2.39507D-02 1.34501D-01 -1.65921D-01 9.83873D-01 -1.01539D+01 -1.02101D+00
48 -5.75336D-01 -3.19918D-04 1.53230D-02 -1.19234D-01 2.28852D-01 -1.14280D-02 -6.83317D-02 -2.36854D+00 -1.69550D+00 -4.30962D+00
49 1.12976D-01 -3.15208D-03 -2.91852D-02 4.52538D-03 9.40486D-04 2.20704D-02 4.83726D-02 -1.95627D+00 3.20819D+00 -1.91055D+00
50 -1.63400D-01 -6.16405D-02 6.13916D-02 -5.68805D-03 5.80271D-02 -4.64950D-02 5.23450D-02 2.45112D+00 -9.90653D-01 2.07544D+00
51 1.68880D-01 6.40634D-02 7.55401D-04 8.67625D-03 -8.97671D-02 -4.24411D-02 -1.70554D-01 -2.44068D+00 2.47569D+00 -6.10006D-02
52 -7.18782D-02 -2.65193D-02 1.02829D-03 6.33469D-03 1.68101D-02 4.38982D-02 4.32736D-02 -1.14866D+00 -2.69119D+00 -2.44446D+00
53 2.00555D-01 -2.40258D-02 5.19057D-02 5.39338D-02 -5.36118D-02 3.50015D-03 7.86487D-02 -1.78789D+00 -3.66301D-01 -2.41584D+00
54 3.62645D-02 1.27720D-02 3.60409D-02 5.42578D-02 -8.77046D-02 2.49669D-02 3.29647D-02 -2.46554D+00 -2.85536D+00 -1.63739D+00
55 -3.13253D+00 3.96158D-01 1.26325D-01 1.44974D-01 4.94394D-01 2.35365D-01 -2.22675D-01 1.38056D-01 -5.88702D-02 2.05646D-02
56 -1.95479D+00 6.57206D-02 3.87282D-01 -3.33185D-01 1.59011D-01 -8.02466D-01 1.10506D+00 6.75187D-02 1.28624D-01 -2.96588D-03
57 -1.08897D+01 -2.17775D-01 -5.66399D-01 3.86361D-01 1.19198D-01 1.92026D+00 -1.95711D-01 -1.52414D-02 7.48315D-04 4.36618D-02
58 -3.57391D-01 -5.88317D-01 5.05085D-02 2.40486D-01 3.90779D-01 1.39189D-01 1.18821D+00 1.59700D-01 -1.29107D-01 6.92300D-03
59 -1.17113D+00 6.40120D-01 -2.60364D-01 5.98189D-01 -4.20913D-01 -1.33773D-01 -6.03325D-01 -1.41529D-01 -1.66245D-01 6.47266D-02
60 -3.65059D+00 -5.72790D-03 3.88123D-01 -8.09907D-02 5.45244D-01 8.99077D-01 -7.21178D-01 -1.00494D-01 -5.41551D-02 -6.24265D-02
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.97231D+02
32 -1.48554D+02 2.19529D+02
33 4.52170D-01 -6.49404D+00 5.42471D+01
34 -5.57240D+00 1.64383D+00 -1.82981D+01 9.80810D+01
35 7.35419D+00 4.06995D-01 2.07369D+01 -6.82887D+00 5.92974D+01
36 -2.37029D+00 1.84489D+00 1.27851D+00 9.43146D+01 -3.10056D+01 2.96033D+02
37 -7.17434D-01 -1.34924D+00 -3.15995D-01 -1.14147D-01 -2.24402D-02 1.29956D-01 3.40579D+01
38 -6.61222D-01 -5.06519D-01 -2.44070D-01 1.85903D-01 3.70169D-01 -1.44776D-01 6.64962D+00 4.37884D+01
39 -2.90188D-01 -1.13205D+00 -1.10996D-01 -6.72977D-02 -7.49597D-02 -6.21846D-01 5.55770D+00 -1.20333D+00 5.54899D+01
40 1.52925D+00 3.33810D-01 4.12320D-01 -3.31698D-01 -2.20191D-01 -7.12951D-01 -1.93736D+01 -1.31434D+01 -1.67923D+01 8.53597D+01
41 -1.41068D+00 -6.09733D-01 -4.23727D-01 5.24984D-02 1.44943D-01 -1.37480D-01 -1.25859D+01 -3.81100D+01 -3.20127D+01 4.49166D+01
42 1.82679D-01 -1.31128D-02 1.16728D-02 -2.06634D-01 1.63349D-01 -8.17539D-01 -1.72103D+01 -3.44600D+01 -6.30442D+01 6.76838D+01
43 3.58567D-01 -2.04896D-01 -9.11929D-02 1.66362D-01 1.07977D-01 -3.95775D-01 -1.34647D+01 -1.59907D+00 1.92620D+00 2.07114D+00
44 -4.97920D-02 2.19781D-02 -2.82864D-01 -3.09772D-01 -5.22037D-02 -8.75369D-01 -3.05123D+00 -3.34639D+01 3.24541D+01 2.61014D+00
45 1.73326D-01 -2.42959D-01 1.66457D-01 8.85247D-02 6.45684D-02 5.71362D-01 4.55426D+00 3.49950D+01 -7.26060D+01 1.76079D+00
46 2.90079D-01 1.09974D+00 5.99100D-01 3.43605D-01 1.24431D+00 4.96637D-01 -2.45907D+00 1.40383D+00 -6.94052D-01 8.86684D-01
47 2.16848D-02 -1.04535D+00 -6.04723D-01 -1.11289D-01 -1.94363D+00 -2.07467D-01 8.25674D-01 6.10305D-01 2.35855D+00 1.11749D+00
48 1.63803D-01 4.49774D-01 3.04065D-01 -5.47032D-01 -6.72326D-01 5.19618D-01 -4.96503D-01 2.56241D+00 -6.95266D-02 7.55633D-01
49 -1.18233D+00 -2.65014D-02 -7.53358D-01 -2.00931D-01 4.32772D-02 -1.48328D-02 2.47632D-01 -1.53890D-01 -6.68994D-01 -3.00486D-02
50 -2.90373D-01 9.17749D-01 2.11440D-01 -3.30938D-01 5.93783D-01 4.15558D-02 -1.05095D-01 2.07750D-01 5.32757D-02 -2.12224D-01
51 -9.12227D-01 3.09169D-01 -5.77177D-01 -1.28041D-01 1.70754D-01 1.40616D-01 1.59529D-01 -5.88333D-01 -1.56453D-01 -4.03929D-01
52 1.45673D-02 -3.59044D-02 -5.30233D-02 -2.65523D-01 -7.81928D-01 -3.36639D-02 -2.59302D-01 -1.72776D-01 -4.75705D-02 -1.40195D+00
53 9.86385D-02 3.14560D-01 2.96128D-01 -2.78108D-01 -2.45571D-01 -2.47430D-02 5.12068D-01 -6.31894D-01 -9.75983D-02 -2.82847D-01
54 -2.10323D-01 3.55219D-01 1.45813D-01 -1.36293D-01 -3.45329D-01 1.78430D-01 -1.13765D-02 -5.96673D-01 -3.24638D-02 -7.57049D-01
55 1.30669D-02 -2.44747D-02 -1.90082D-01 -2.77977D-01 1.73007D-01 -4.40796D-01 -1.76460D+00 -1.23440D+00 -3.26320D+00 -1.34571D+00
56 -6.41072D-02 1.89214D-01 9.50242D-02 1.99470D-01 -1.31968D-01 2.75222D-01 -1.34132D-02 -6.91717D-01 -9.00704D-01 -8.56162D-01
57 -6.01375D-02 5.47228D-02 7.48521D-02 1.39886D-02 -8.56917D-03 1.70039D-01 -6.39089D-01 -5.56468D-01 -7.67401D-01 -4.72838D-01
58 -4.44858D-01 4.02400D-01 -5.75879D-02 1.36979D-01 -2.44524D-02 5.82966D-01 -1.74733D-01 1.27959D-01 -9.20457D-01 -5.93999D-03
59 2.98971D-01 -2.85077D-01 1.65114D-01 -2.80862D-01 6.34618D-02 -2.16668D-02 -1.21225D+00 1.37720D-01 -9.30593D-01 -7.46049D-01
60 3.86374D-02 9.65914D-02 1.92650D-01 -1.06859D-01 2.28881D-01 6.58672D-01 -2.94593D-01 -2.52779D-03 -9.65414D-01 -2.12845D-01
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 1.49958D+02
42 1.27966D+02 2.26017D+02
43 5.04544D+00 -7.84749D+00 6.19847D+01
44 1.23864D+01 -1.38068D+01 3.59005D+00 1.31869D+02
45 1.14219D+01 -1.87082D+01 -1.35535D+01 -1.30513D+02 2.62486D+02
46 -9.10998D-01 -3.21031D-01 8.63020D-01 -9.78581D-01 1.28619D-01 3.34352D+01
47 -1.18082D+00 -2.86325D-01 1.21595D+00 -1.32853D+00 -4.01998D-01 -4.95046D+00 6.73867D+01
48 -1.29094D+00 2.44690D-01 -2.57614D-02 -2.67602D-01 3.08409D-01 1.02157D+01 7.22182D+00 2.68006D+01
49 3.05604D-02 7.48030D-02 -5.89417D-01 5.69286D-01 1.10967D-01 -1.23217D+01 9.78075D+00 -3.25979D+00 1.16256D+01
50 2.22545D-01 1.48760D-01 2.18052D-01 -2.90060D-02 3.47778D-02 9.59959D+00 -2.76774D+01 2.98074D+00 -1.24764D+01 3.37125D+01
51 -1.65796D-01 -3.93515D-01 -1.86904D-01 -5.42963D-02 2.55974D-01 -3.35154D+00 4.02806D+00 -7.94616D+00 5.38167D+00 -3.63301D+00
52 -3.94533D-01 -8.24074D-01 -5.30238D-02 9.96507D-02 -1.14488D-01 -9.82181D+00 -5.70883D+00 -4.49785D+00 2.23172D+00 1.29922D+00
53 9.03715D-01 5.20188D-01 -3.18034D-01 2.64458D-01 5.40811D-02 -5.58171D+00 -2.58857D+01 -8.68124D+00 1.03665D-01 -7.06720D+00
54 4.32071D-01 -2.81874D-01 2.26465D-03 3.03283D-01 5.93525D-02 -4.15181D+00 -9.54178D+00 -1.15843D+01 1.72161D-01 -6.01708D-01
55 1.26254D-01 4.31948D-01 5.72121D-01 5.78137D-01 -5.64841D-01 4.06642D-02 -1.62051D-01 -3.93230D-02 -4.45894D-02 5.86671D-02
56 4.11569D-01 4.21847D-01 1.35930D-01 2.81367D-01 -3.56690D-01 4.14262D-02 -4.06264D-01 -4.71069D-02 -7.49325D-02 1.87238D-01
57 3.14385D-01 7.76107D-01 1.82433D-01 4.77786D-02 5.28808D-01 1.37268D-02 -2.00333D-01 -5.08935D-03 -1.92748D-03 5.82855D-02
58 4.81784D-01 8.87049D-01 -4.85332D-01 2.78828D-01 -4.97072D-01 -1.92621D-01 -2.08417D-01 -1.38117D-01 1.74358D-02 6.83790D-04
59 -5.85507D-01 -4.68467D-01 -2.21118D-01 -1.07668D-01 2.03914D-01 -5.11746D-02 5.58964D-01 1.23617D-01 1.02467D-01 -1.76473D-01
60 1.02914D-01 4.59150D-01 3.49578D-01 1.00150D-01 1.78031D-01 -3.76002D-02 -8.40611D-03 -3.21670D-03 2.64344D-02 -3.42698D-02
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 6.00561D+00
52 6.22695D-01 8.88728D+00
53 -1.81958D+00 6.69787D+00 3.14953D+01
54 1.98514D+00 6.75021D+00 1.20745D+01 1.04245D+01
55 -1.71996D-03 -8.49367D-02 1.16684D-01 -2.65003D-03 2.74038D+01
56 -2.57120D-02 1.29251D-02 1.81489D-01 6.38816D-02 -1.51478D+01 1.69382D+01
57 -9.41780D-03 -9.49553D-03 1.24766D-01 3.95064D-02 6.09439D+00 1.97782D+00 1.49959D+01
58 8.61413D-03 5.80453D-02 1.79463D-01 6.53639D-02 -7.85701D+01 5.89429D+01 -7.35909D+00 3.26708D+02
59 1.37150D-02 -1.02752D-01 -2.37607D-01 -1.12439D-01 6.50781D+01 -5.20025D+01 9.38840D-01 -2.40017D+02 2.01690D+02
60 1.77241D-02 2.68755D-02 9.71651D-02 3.03655D-02 2.60066D+00 -6.70610D+00 -7.80556D+00 3.14830D+01 4.51517D+00 5.29459D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -116.61 -56.40 -50.65 13.14 36.84 42.58
1 0.02114 0.00033 0.01371 0.01927 -0.00614 -0.05826
2 -0.02359 0.01883 0.03367 0.03462 -0.03137 0.04159
3 -0.05279 -0.00940 0.02645 -0.02913 0.03209 -0.03216
4 0.04419 0.01436 0.03921 0.03037 0.02515 -0.02587
5 -0.02356 0.00493 0.02113 0.01393 -0.05424 0.01495
6 -0.10425 0.00853 0.02534 0.01032 0.04518 -0.01016
7 0.01449 0.02324 0.03682 0.02775 0.00965 -0.02228
8 -0.03472 -0.00822 0.00239 0.03165 -0.05395 -0.00012
9 -0.15291 0.02187 0.01920 0.01144 0.01885 -0.00642
10 0.08190 0.01494 0.05647 0.04092 0.06177 -0.00713
11 -0.01095 0.00591 0.02672 -0.01703 -0.07375 0.00941
12 -0.08906 0.00822 0.02923 0.04202 0.08228 0.00362
13 0.03284 -0.01960 0.02276 0.02780 0.01421 -0.05031
14 0.01251 0.03291 0.04865 0.00516 -0.03872 0.04803
15 -0.02808 -0.02950 0.04122 -0.02889 0.05245 -0.01885
16 -0.00071 -0.01233 -0.00864 0.00698 -0.04308 -0.08808
17 -0.04649 0.00940 0.01958 0.05539 -0.02789 0.03494
18 -0.03515 -0.00583 0.03000 -0.07535 -0.01781 -0.04798
19 -0.00485 -0.04126 0.01793 0.04952 -0.03103 -0.04726
20 -0.02367 0.00618 0.03498 0.03789 -0.04577 0.04443
21 -0.00496 -0.01259 0.05573 -0.09239 -0.04128 -0.02748
22 0.00083 -0.00569 -0.01404 -0.00110 -0.04417 -0.09549
23 -0.06529 -0.00787 0.01568 0.06596 -0.03972 0.03240
24 -0.05587 0.00698 -0.00961 -0.10756 -0.04603 -0.10025
25 -0.01523 -0.00535 -0.03979 -0.02603 -0.07836 -0.13374
26 -0.06598 0.02155 0.00120 0.06798 0.00080 0.02350
27 -0.02355 -0.01247 0.04957 -0.06228 -0.00848 -0.02298
28 0.00754 -0.03539 0.01727 0.04419 -0.01292 -0.04434
29 0.01223 0.04495 0.04085 -0.00024 -0.02044 0.03570
30 0.00472 -0.04398 0.06871 -0.03725 0.03592 0.01227
31 0.04561 -0.00611 0.02276 0.01442 0.02698 -0.05765
32 0.02402 0.04567 0.04763 -0.00703 -0.02618 0.04032
33 -0.03208 -0.03829 0.03882 -0.01437 0.09370 -0.02656
34 0.04580 -0.03995 0.03115 0.03613 0.03845 -0.03985
35 0.02592 0.02127 0.06053 0.00111 -0.07229 0.07166
36 -0.03204 -0.02255 0.03909 -0.03269 0.03873 -0.02044
37 -0.00750 -0.05183 0.02165 0.06011 -0.03020 -0.03914
38 -0.00093 0.02912 0.04041 0.01472 -0.02936 0.04026
39 0.01926 -0.02807 0.10481 -0.06091 0.00417 0.02862
40 -0.02385 -0.05271 0.00333 0.04969 -0.06556 -0.05950
41 -0.01528 0.03060 -0.00367 0.01184 -0.02455 0.00683
42 0.03642 -0.03045 0.14486 -0.05416 0.01528 0.06096
43 -0.00474 -0.07416 0.04557 0.09107 -0.00496 -0.00655
44 0.02043 0.03346 0.08922 0.01255 -0.02954 0.07327
45 0.03273 -0.02502 0.13624 -0.06068 0.00481 0.05133
46 0.00640 -0.00561 0.04546 0.03014 -0.01042 -0.06273
47 0.01056 0.07319 0.03302 -0.00590 0.01475 0.00507
48 0.00302 -0.08032 0.02974 -0.02378 0.03601 0.03405
49 0.01450 0.04249 0.07301 0.00639 0.03455 -0.07034
50 0.01190 0.08905 0.03574 -0.01230 0.03391 -0.00286
51 -0.00731 -0.11568 -0.01986 0.00157 0.02513 0.01180
52 -0.00247 -0.02877 0.04104 0.04398 -0.05288 -0.07025
53 0.00806 0.07682 0.02359 -0.00340 0.02417 -0.01094
54 0.01395 -0.07125 0.05202 -0.03702 0.04564 0.07122
55 0.01208 -0.04621 0.05061 0.07422 0.02095 -0.00627
56 -0.00008 -0.01120 0.06352 0.03179 -0.08215 0.07226
57 -0.01869 -0.00618 0.03316 -0.10237 -0.05655 -0.05447
58 0.00150 -0.05813 0.05369 0.08860 0.01274 0.00218
59 -0.01300 -0.02638 0.06692 0.04854 -0.09568 0.08221
60 -0.00920 -0.00188 0.02555 -0.13043 -0.09720 -0.07037
7 8 9 10 11 12
Frequency 52.94 68.15 102.11 117.55 168.35 225.92
1 -0.04633 -0.03948 -0.00105 -0.01168 -0.02920 0.01458
2 -0.00873 -0.01849 -0.01554 0.00665 -0.01738 -0.02831
3 0.03104 -0.01675 -0.02554 -0.00704 -0.03375 -0.08900
4 -0.07901 0.00208 -0.00750 -0.00948 -0.01211 -0.02323
5 0.02090 -0.04702 -0.01703 0.00165 -0.03539 -0.02869
6 -0.02579 0.01313 -0.00312 0.00750 -0.00857 -0.01567
7 -0.10413 0.00276 0.02464 -0.07726 0.01676 -0.01269
8 0.04884 -0.06593 -0.03364 0.07926 -0.06387 0.05328
9 -0.06282 0.01233 0.04895 -0.08757 0.03074 0.03585
10 -0.07586 0.02509 -0.04753 0.05830 -0.02433 -0.09175
11 0.02352 -0.05680 -0.00154 -0.08379 -0.02330 -0.10776
12 -0.02397 0.03286 -0.03814 0.11593 -0.02855 0.01958
13 -0.00719 -0.04369 -0.00655 -0.00538 0.02615 0.02561
14 -0.03225 -0.00404 -0.01411 -0.01234 -0.05039 0.01526
15 0.06480 -0.01129 -0.03305 -0.00679 0.02567 -0.06685
16 -0.04773 -0.06133 0.00044 0.01757 -0.01954 0.04702
17 0.01348 -0.03567 -0.01693 0.01081 -0.00599 -0.05669
18 -0.01188 -0.01127 -0.01918 0.01434 -0.03889 -0.01786
19 -0.00759 -0.02124 0.01366 0.01109 0.01651 0.01721
20 -0.00057 -0.01268 -0.01277 0.01881 0.01534 -0.02027
21 -0.02742 0.02647 -0.00966 0.02637 -0.00253 0.02760
22 -0.05535 -0.06963 -0.00174 0.01759 -0.02884 0.05284
23 0.03041 -0.03478 -0.01382 0.02475 0.01255 -0.05925
24 -0.03562 -0.06307 -0.02815 0.03514 -0.06599 0.00982
25 -0.07067 -0.10069 -0.00611 0.04611 -0.03736 0.07829
26 0.02380 -0.06298 -0.02547 -0.00600 -0.03339 -0.09253
27 -0.00426 0.01424 -0.01429 0.00534 -0.02320 -0.02274
28 -0.01465 -0.03219 0.00693 0.00184 0.01064 0.00768
29 -0.02532 -0.01982 -0.02584 -0.01230 -0.04106 0.02211
30 0.05045 0.01218 -0.01007 -0.01854 0.02516 -0.01028
31 -0.00682 -0.04915 -0.01411 -0.01111 0.02379 0.03866
32 -0.03079 -0.00799 -0.02162 -0.01694 -0.05365 0.02593
33 0.11574 -0.02967 -0.04973 -0.00027 0.09082 -0.08227
34 0.02875 -0.04745 -0.01235 -0.00574 0.08993 0.03955
35 -0.06414 0.01797 0.00560 -0.01925 -0.07775 0.05192
36 0.04777 -0.00634 -0.02762 -0.00839 -0.00464 -0.06722
37 0.00120 -0.01666 0.01777 0.01219 0.02688 0.00057
38 -0.01238 -0.01193 -0.02165 -0.00584 -0.02916 0.01434
39 0.02758 0.07527 0.00788 -0.02832 -0.05526 0.06078
40 -0.02485 -0.02410 0.01385 0.04440 0.05466 -0.01025
41 -0.02674 -0.07282 -0.04072 0.01959 0.03590 -0.04661
42 0.04915 0.12399 0.02182 -0.06114 -0.11430 0.10897
43 0.04248 0.00283 0.02964 -0.01182 0.01543 0.00490
44 0.00168 0.05610 -0.00566 -0.04008 -0.10651 0.08619
45 0.03788 0.11916 0.01899 -0.05085 -0.10599 0.10682
46 0.03265 0.01216 0.01375 -0.00025 0.01868 -0.00497
47 0.01129 -0.04181 -0.05037 -0.01792 0.01600 0.03338
48 -0.01100 -0.04916 -0.02084 -0.01303 0.02181 0.00628
49 0.07394 -0.03117 0.08684 0.02600 0.05951 -0.00279
50 0.02725 -0.05899 -0.03935 -0.01329 0.04038 0.04140
51 -0.02640 -0.02949 -0.13899 -0.05335 0.04681 0.03445
52 0.03187 0.08898 -0.04796 -0.02670 -0.01244 -0.02392
53 0.02649 -0.03631 -0.08501 -0.03129 0.04198 0.04508
54 -0.03868 -0.10952 0.08990 0.02963 -0.00983 -0.00122
55 0.04483 0.00480 0.02286 -0.04880 -0.07583 0.06376
56 -0.01538 0.04077 0.00291 0.04801 0.13262 0.01346
57 -0.04816 0.00114 -0.01812 0.04814 0.01529 -0.00108
58 0.04605 0.01648 0.03035 -0.04345 -0.03406 0.02800
59 -0.01651 0.05615 0.01235 0.05794 0.19239 -0.03223
60 -0.08702 0.00235 -0.02168 0.09283 0.09510 0.01254
13 14 15 16 17 18
Frequency 282.85 301.65 342.70 361.70 395.76 410.86
1 -0.07745 0.08994 0.00097 0.01277 -0.02548 -0.01951
2 0.06396 -0.03950 -0.03283 -0.03123 0.01094 0.00713
3 -0.13098 0.05349 0.03138 0.04580 0.02174 -0.00586
4 -0.01274 0.02488 -0.02312 -0.02265 -0.02080 -0.01895
5 0.02087 -0.00015 -0.04527 -0.04203 -0.00912 -0.01566
6 -0.02524 0.00925 -0.00177 0.00154 0.00709 -0.00699
7 0.01432 0.01280 -0.02367 -0.02699 -0.03054 -0.01300
8 0.00369 0.08021 -0.06747 -0.05449 -0.03880 -0.03240
9 0.02445 0.01022 -0.01235 -0.02151 -0.01105 0.00203
10 0.00290 -0.04101 -0.01687 -0.02496 -0.01407 -0.02376
11 -0.02076 -0.01728 -0.03670 -0.03793 -0.00212 -0.02061
12 0.01091 -0.00231 -0.00257 -0.00298 0.00855 -0.00215
13 0.01534 0.03154 -0.02722 -0.04105 -0.05236 0.08760
14 0.03076 0.03332 0.03460 0.04708 0.05310 -0.04479
15 -0.02170 0.00014 0.01900 -0.00984 -0.04035 0.07594
16 -0.01068 -0.01510 0.06091 0.01230 -0.08301 -0.01405
17 0.02288 -0.03605 0.01091 0.01032 -0.00674 -0.00280
18 -0.00883 -0.04754 0.01584 0.00514 -0.00859 -0.00073
19 -0.03311 -0.04500 0.01408 0.03225 0.02887 -0.01007
20 0.02435 -0.05022 0.02182 0.00319 -0.01372 0.00921
21 -0.00685 -0.05167 -0.00906 -0.00718 0.01018 0.01273
22 -0.00627 -0.00395 0.06870 0.00242 -0.11413 -0.01809
23 0.03583 -0.09502 0.03638 0.04138 0.01338 0.00036
24 0.04264 -0.09276 0.11673 -0.00785 -0.16441 -0.01447
25 0.05931 -0.08651 0.13665 0.01028 -0.21729 -0.02636
26 -0.02250 0.02236 0.04039 0.01686 -0.04968 -0.01295
27 -0.02969 -0.02935 -0.02783 0.00319 0.06647 0.00872
28 -0.00668 0.01071 -0.03918 0.00791 0.08202 0.03940
29 0.00840 0.02937 0.02892 0.03187 0.02503 0.06454
30 0.07480 0.03419 0.07428 0.00580 -0.10318 -0.10138
31 -0.00725 0.04674 -0.01292 -0.04720 -0.10581 0.13549
32 0.00701 0.04634 0.04726 0.04059 0.00121 0.00727
33 0.04434 -0.08900 -0.05602 -0.13478 -0.15120 0.31468
34 0.12007 -0.03134 -0.06086 -0.11879 -0.13633 0.20310
35 0.05452 0.08691 0.10013 0.13874 0.12817 -0.26987
36 -0.06259 0.02941 0.03918 0.03161 0.00196 0.00689
37 -0.01005 -0.04479 0.00414 0.03199 0.02999 -0.02415
38 0.00922 -0.00007 0.04916 0.02692 -0.00806 0.03364
39 -0.02628 0.00532 -0.05900 -0.02936 -0.01803 -0.00488
40 -0.02230 -0.10296 0.02119 0.03192 0.04126 -0.00671
41 0.08429 0.00269 0.15998 0.06982 -0.02046 -0.00774
42 -0.07433 0.03009 -0.14699 -0.05982 -0.01364 0.02045
43 -0.00664 -0.02070 -0.02896 0.01478 -0.02295 -0.06659
44 -0.07160 0.01010 -0.08041 -0.01011 0.02130 0.08979
45 -0.07924 0.01251 -0.14309 -0.05475 -0.00137 0.03083
46 0.03303 0.03008 -0.00929 0.00820 0.05440 0.01110
47 -0.00271 0.00290 0.02354 0.02584 0.01041 0.04068
48 0.03546 0.02287 0.01524 0.00900 0.01112 -0.01957
49 0.02998 0.00085 -0.03372 -0.01595 0.04458 -0.07292
50 -0.01188 -0.01834 -0.00055 0.01458 0.01856 0.00031
51 0.00312 -0.00868 -0.04063 -0.01195 0.04788 -0.04464
52 0.08131 0.07864 0.05144 0.02874 0.02746 0.05912
53 -0.01212 -0.01853 0.00071 0.01404 0.00573 -0.01684
54 0.02260 0.03295 0.02546 0.02721 0.03354 0.05689
55 -0.05329 -0.10753 0.05465 -0.01672 -0.00213 0.00323
56 -0.09717 0.02573 0.04074 -0.04238 -0.02607 0.00199
57 0.02747 -0.04371 -0.03435 0.03057 0.02386 0.01073
58 -0.00962 -0.10728 -0.25210 0.42742 -0.19152 0.01803
59 -0.04664 0.03317 -0.34039 0.50823 -0.25948 0.01891
60 -0.05160 0.04071 0.18443 -0.30777 0.18242 -0.01429
19 20 21 22 23 24
Frequency 421.78 502.32 547.19 612.34 643.43 677.45
1 -0.02251 -0.02548 0.04349 0.06139 0.05401 0.02925
2 0.01079 0.00327 0.00777 -0.00641 -0.01509 0.06369
3 -0.00150 -0.02282 0.04238 -0.01124 0.00128 0.01287
4 -0.03465 -0.01140 0.02820 -0.04523 0.00071 0.00280
5 -0.00981 0.02434 -0.02613 0.01310 -0.00175 0.02168
6 0.00374 0.01904 -0.02622 0.04490 0.02454 -0.00293
7 -0.03172 -0.02082 0.04199 -0.08093 -0.01717 0.00110
8 -0.06742 0.00731 0.00524 -0.07454 -0.01836 -0.05250
9 -0.01066 0.01045 -0.02047 -0.00467 -0.01241 -0.03325
10 0.01083 0.02939 -0.04373 -0.00071 0.00022 -0.05349
11 0.01061 0.05246 -0.07602 0.07195 0.02322 -0.02699
12 0.01433 0.01999 -0.02860 0.05177 0.00825 0.02254
13 -0.01351 -0.01580 -0.00073 0.09746 -0.00267 0.09248
14 0.00315 0.00331 0.00547 0.02353 -0.10289 0.05261
15 -0.01359 -0.03282 0.01041 -0.05833 -0.09027 -0.01688
16 0.08991 0.00522 -0.01920 0.03070 0.01000 -0.03895
17 0.04361 -0.07865 0.05937 -0.03906 0.04052 0.04050
18 0.02304 0.05245 0.02476 -0.06335 -0.03610 0.06492
19 -0.02213 -0.06849 -0.08963 -0.00877 -0.05556 -0.04115
20 -0.00199 -0.05652 0.10554 0.02523 0.09605 -0.00000
21 -0.06684 0.04544 0.04303 0.01464 0.02993 0.01725
22 0.12671 0.03269 -0.00176 0.02109 0.02257 -0.01771
23 0.05440 -0.11443 0.01180 -0.08631 -0.02225 -0.02153
24 0.29041 0.17780 0.04176 -0.19451 -0.07337 0.10935
25 0.30884 0.10200 -0.00758 -0.11142 -0.02784 -0.01454
26 0.14159 -0.03776 0.07666 -0.05596 0.03053 0.09404
27 -0.10418 -0.00121 0.01249 0.00815 -0.01880 0.04194
28 0.02926 0.00458 -0.01657 -0.01005 -0.03906 0.08803
29 0.00539 0.00466 0.01018 0.02805 -0.06476 -0.01560
30 -0.04790 -0.04679 -0.04308 0.02772 -0.01136 0.03592
31 -0.02600 -0.03541 0.02890 0.15490 -0.01354 0.02136
32 -0.00785 -0.01663 0.03011 0.07755 -0.11235 -0.01262
33 -0.02111 -0.05033 0.03286 -0.00624 -0.16235 -0.06728
34 -0.02484 -0.03572 -0.01534 0.11354 -0.05546 0.08617
35 0.00093 0.01475 -0.05590 -0.01517 -0.03230 0.15706
36 -0.00754 -0.02456 0.01003 -0.06655 -0.06122 -0.00154
37 -0.01537 -0.08087 -0.05772 -0.02289 0.01167 0.01252
38 0.01201 -0.04389 0.04992 0.06791 -0.06947 -0.10714
39 0.06265 -0.04285 -0.01369 -0.00202 0.01335 0.01461
40 -0.09512 -0.01327 0.00052 -0.01602 0.05604 0.00379
41 -0.15066 0.07138 0.07999 0.10270 -0.14727 -0.05301
42 0.21556 -0.15614 -0.06266 -0.03227 0.05421 -0.02472
43 0.09032 -0.20252 -0.08960 -0.03025 0.05939 0.00902
44 0.19378 -0.16476 -0.01102 0.01183 0.00502 -0.15848
45 0.18407 -0.12204 -0.05091 -0.03809 0.06339 -0.01654
46 0.02843 0.02303 0.01334 -0.00186 -0.01547 0.01525
47 -0.01302 0.00497 -0.04956 -0.03417 0.04383 0.00515
48 0.00194 0.01918 0.00339 -0.00727 0.02519 0.00529
49 0.04092 0.02785 0.07750 0.03230 -0.02770 -0.04656
50 0.00063 0.01026 -0.01621 -0.02498 0.04992 -0.03807
51 0.03940 0.02118 0.05533 0.02078 -0.01795 -0.04297
52 0.00187 0.04568 -0.01512 -0.03445 0.07259 -0.04120
53 -0.00761 -0.01030 -0.04005 -0.02000 0.01771 0.04640
54 0.00634 0.02534 -0.02803 -0.03538 0.05151 -0.02335
55 -0.06762 0.06254 0.02446 -0.00036 0.00473 -0.00003
56 0.01345 0.05843 -0.00428 -0.01226 -0.01195 0.01107
57 -0.04921 -0.05521 0.00145 0.01897 0.01273 -0.02715
58 -0.06667 0.12707 0.00837 0.00618 -0.03111 -0.01423
59 0.01941 0.13617 -0.03513 -0.00688 -0.06518 -0.00714
60 0.00006 -0.13513 -0.13057 -0.01450 -0.07063 -0.02918
25 26 27 28 29 30
Frequency 768.31 773.24 786.38 828.15 856.83 885.17
1 -0.00703 -0.02153 -0.03435 0.01054 -0.01053 -0.00444
2 -0.03861 0.01137 -0.02302 0.03790 -0.06833 -0.03338
3 0.00906 -0.03262 -0.03064 -0.00415 0.02067 0.00507
4 -0.05143 0.09017 0.05032 0.02386 -0.04924 -0.00778
5 0.00767 -0.07366 -0.09784 0.03795 -0.05252 0.02953
6 -0.05433 0.12213 0.09264 0.00557 -0.03135 -0.02233
7 -0.00176 -0.02554 -0.04238 0.02378 -0.05049 0.00723
8 0.01867 0.01651 0.04350 -0.02532 0.03643 -0.00128
9 0.04659 -0.04601 0.00000 -0.03637 0.07212 0.00687
10 0.04798 -0.03580 0.01296 -0.04661 0.07818 0.01077
11 0.00287 0.01932 0.02945 -0.00153 -0.00922 -0.01114
12 -0.00040 -0.03594 -0.04809 0.03144 -0.04858 -0.00034
13 -0.01555 0.00960 -0.00275 -0.01867 0.08510 0.01081
14 -0.01070 -0.01558 0.01625 0.02381 0.05308 -0.10361
15 0.04175 -0.03910 0.03220 0.00343 -0.05861 -0.08763
16 0.01732 -0.02768 0.00546 0.01135 -0.06024 -0.03357
17 -0.06196 0.03229 -0.04838 -0.07660 0.05150 0.02829
18 -0.02626 0.03362 -0.00380 0.07578 0.06982 0.10916
19 -0.05507 0.00885 -0.03182 0.01949 0.00809 0.04646
20 0.07783 -0.02048 0.06383 0.02568 0.00620 -0.01710
21 0.04355 -0.01416 0.03115 0.04923 0.00611 0.01524
22 0.02694 -0.03011 0.00940 0.00070 -0.06702 -0.06347
23 -0.07589 0.04863 -0.02999 -0.10892 0.10484 0.05936
24 -0.00225 0.05004 0.04347 -0.02555 0.10328 -0.02282
25 0.03016 0.01543 0.05494 -0.07296 -0.01320 -0.10405
26 -0.08603 0.03877 -0.07201 -0.12989 0.05813 -0.03483
27 -0.02626 0.01069 -0.01970 0.13423 0.04392 0.15572
28 0.04132 -0.02102 0.05684 -0.04731 -0.02298 0.01450
29 -0.01500 -0.00938 0.01688 0.00286 0.01532 -0.01091
30 0.02582 0.04071 -0.02855 -0.00060 0.00264 0.01190
31 -0.05479 0.01194 -0.01929 0.02381 0.16865 -0.00806
32 -0.04658 -0.01512 0.00346 0.06359 0.13500 -0.12409
33 -0.06923 -0.00004 0.00648 0.11635 -0.01610 -0.08363
34 -0.07059 0.03648 0.00812 0.02656 0.09658 -0.00852
35 0.08370 -0.02696 0.04602 -0.07948 0.02298 -0.09748
36 0.07578 -0.05180 0.03270 -0.02646 -0.06113 -0.07749
37 0.04052 -0.01336 0.05302 0.10192 0.03496 -0.02324
38 0.02090 0.02182 0.01564 0.00548 -0.04260 0.11835
39 0.00827 0.00181 0.00176 -0.00344 -0.00095 0.00762
40 0.05490 -0.02549 0.06404 0.14838 0.04967 -0.01802
41 0.04140 0.04387 0.00884 -0.02044 -0.04695 0.13727
42 -0.01506 -0.00942 0.00081 0.00227 -0.00244 -0.00704
43 0.04252 -0.02256 0.06357 0.10531 0.03342 -0.05343
44 -0.02490 -0.01048 0.02321 0.03566 -0.02629 0.08754
45 -0.01941 -0.01954 0.00767 0.01245 0.00791 -0.01228
46 0.11004 0.07932 -0.03607 -0.04188 -0.03591 0.02406
47 0.02547 0.02476 -0.02069 0.00196 -0.00143 -0.00456
48 -0.09993 -0.11692 0.10052 -0.03163 -0.02810 0.04843
49 -0.04139 -0.02080 0.00621 0.00884 0.00680 0.00005
50 -0.03449 0.00143 -0.03236 0.05594 0.04357 -0.05373
51 0.01686 0.04214 -0.04615 0.02108 0.01718 -0.02196
52 -0.04613 -0.01814 -0.00784 0.01691 0.00965 -0.00228
53 0.02420 -0.01606 0.04223 -0.05207 -0.04891 0.06458
54 0.03013 0.04023 -0.03899 0.00518 -0.00387 0.00212
55 -0.02221 0.00337 -0.02357 -0.05725 -0.00984 -0.02839
56 -0.01428 0.00390 -0.01358 -0.01760 -0.00214 -0.00631
57 -0.03537 0.00386 -0.03590 -0.10666 -0.02149 -0.06066
58 -0.03617 0.00510 -0.03287 -0.03507 -0.01264 -0.00140
59 -0.03404 0.00676 -0.02522 0.02389 -0.00248 0.03924
60 -0.09575 0.01824 -0.06993 -0.01920 0.00564 0.03519
31 32 33 34 35 36
Frequency 936.65 960.46 969.62 1033.99 1120.83 1137.44
1 0.01400 -0.02800 -0.00802 0.06552 0.03245 -0.01197
2 -0.01373 -0.03616 -0.05958 0.10702 0.06142 0.07137
3 0.01236 0.00414 0.02062 0.01227 -0.03391 0.09566
4 0.00038 0.01602 0.01377 -0.03311 -0.00346 -0.01568
5 0.00420 0.03465 0.04229 -0.04966 -0.00774 -0.02763
6 -0.00307 -0.00140 0.00200 -0.01422 -0.00296 -0.00194
7 0.00062 0.01647 0.02944 -0.04161 -0.03085 0.00994
8 -0.00058 -0.00325 -0.00686 0.00789 -0.00619 0.01194
9 -0.00012 -0.01037 -0.02117 0.03227 0.01668 0.00059
10 -0.00098 -0.01565 -0.02229 0.03468 0.01120 0.00571
11 0.00073 0.00549 0.01514 -0.02475 -0.01177 -0.01167
12 0.00349 0.01849 0.03114 -0.04086 -0.01753 -0.01527
13 -0.03982 0.04801 -0.00872 -0.07466 0.04792 0.01297
14 0.06337 0.00090 -0.02434 -0.02336 -0.02905 0.03296
15 -0.03939 -0.00510 -0.04654 -0.04214 0.06773 -0.07278
16 0.00003 -0.05319 -0.09420 0.01739 -0.02300 -0.03435
17 -0.00292 -0.08136 0.00865 -0.02223 0.04972 -0.06323
18 0.00320 0.07267 -0.07167 0.03456 -0.03032 -0.07397
19 -0.00170 -0.06048 -0.04603 -0.06834 -0.03301 0.04874
20 0.00001 0.02644 -0.04442 -0.04250 -0.09303 0.01135
21 -0.00441 -0.09518 0.00758 -0.05262 0.07390 0.06834
22 0.00053 -0.04237 -0.02943 0.06435 0.02938 -0.03783
23 -0.00385 -0.10139 -0.01422 -0.25205 -0.10994 0.10953
24 0.00822 0.12746 0.32237 -0.02996 0.06375 0.20565
25 0.00154 0.02150 0.24459 -0.14910 -0.01791 0.15103
26 0.00250 -0.06934 0.09901 0.15054 0.17176 -0.02333
27 0.00074 0.02734 -0.25695 0.07158 -0.05740 -0.16602
28 -0.12016 0.00122 0.01469 0.03819 -0.06933 0.02599
29 0.02586 -0.02137 0.02808 0.00224 -0.01051 -0.05223
30 -0.02790 0.01253 -0.00301 0.02335 -0.01577 0.03809
31 0.11805 0.01449 0.05400 -0.09741 0.01963 -0.15045
32 0.21579 -0.03322 0.03639 -0.04032 -0.06410 -0.11135
33 0.22759 -0.09560 0.04974 0.20314 -0.23779 0.18961
34 0.06085 -0.01761 0.00985 0.09071 -0.09080 0.14813
35 -0.25376 0.08642 -0.12051 -0.16096 0.18355 -0.03026
36 -0.11793 0.03198 -0.06174 -0.12322 0.14325 -0.12990
37 0.04123 0.02958 0.10718 0.06225 0.06013 -0.04775
38 -0.06619 0.04878 0.04441 0.03396 0.04843 0.02652
39 -0.03649 -0.10002 0.06148 0.01704 -0.06044 -0.06333
40 0.02100 -0.08628 0.16449 -0.00942 0.21408 -0.01705
41 -0.13327 -0.17943 0.21091 0.10605 -0.14932 -0.15669
42 0.02288 0.11168 -0.08723 -0.01205 0.02794 0.06072
43 0.04395 0.25131 -0.02505 0.10056 -0.09304 -0.04577
44 0.07326 0.26997 -0.14186 -0.07036 0.26878 0.21359
45 0.04444 0.04678 -0.06271 -0.04624 0.06638 0.05447
46 0.09754 -0.00881 -0.01177 -0.01627 0.01186 -0.01439
47 0.00013 0.00099 -0.00314 -0.00034 -0.00214 -0.00101
48 0.04535 0.00101 0.00341 -0.00685 0.00864 -0.00666
49 0.00236 0.00185 -0.00069 -0.00222 0.00758 -0.00169
50 -0.08219 0.00333 0.00887 0.00802 -0.01540 0.00359
51 -0.00393 -0.00118 -0.00153 -0.00206 0.00308 -0.00250
52 -0.01531 0.00308 -0.00268 0.00345 -0.00233 0.00806
53 0.07537 -0.00520 -0.00311 0.00271 0.00786 0.00683
54 0.01413 -0.00028 -0.00608 0.00118 0.00194 0.00652
55 0.00606 0.03496 0.00024 0.01424 0.00124 -0.00325
56 0.00348 0.02541 -0.00344 0.01520 -0.00196 -0.01259
57 0.00762 0.07425 0.01940 0.03481 -0.01602 -0.01659
58 0.00020 -0.00406 -0.01920 -0.00240 0.01339 0.01944
59 -0.00495 -0.03819 -0.03062 -0.01185 0.01664 0.02030
60 0.00306 -0.07905 -0.01170 -0.01709 0.03507 0.04578
37 38 39 40 41 42
Frequency 1175.26 1207.97 1225.65 1282.59 1300.32 1310.89
1 -0.02762 -0.13295 -0.04341 0.00772 0.00350 0.03658
2 0.08263 -0.00580 0.05990 0.01702 0.03471 0.00651
3 0.03983 0.07188 0.04109 0.00405 -0.00911 0.00747
4 0.00165 -0.00818 -0.00576 0.05273 -0.02022 0.01917
5 -0.00538 -0.00243 0.00134 0.09085 -0.04340 0.04838
6 -0.00057 0.01312 0.00759 0.02580 -0.01496 0.01876
7 -0.01181 0.04829 0.00555 -0.06877 0.01930 -0.03657
8 0.00388 0.01610 0.00483 -0.02360 0.00700 -0.01449
9 0.01097 -0.02138 -0.00006 0.03114 -0.00784 0.01496
10 0.00724 -0.00606 0.00555 0.01881 -0.00748 0.01193
11 -0.02203 -0.00915 -0.01913 -0.05732 0.02062 -0.02878
12 -0.02423 -0.00474 -0.01994 -0.05601 0.02001 -0.02964
13 0.08034 0.06017 0.02890 0.01494 -0.01171 0.00799
14 0.00654 0.02650 -0.10266 0.03852 -0.01170 0.00049
15 0.00445 -0.05193 -0.03677 0.00181 0.00969 0.00544
16 -0.01811 0.11423 0.00686 0.00041 -0.01223 0.01024
17 -0.08202 0.00423 -0.03200 0.01631 0.00388 -0.00004
18 0.00207 -0.02387 -0.01839 -0.02264 -0.01081 0.00537
19 0.05246 -0.07939 0.01227 -0.01472 -0.00692 -0.03506
20 0.04907 -0.05738 0.01652 -0.02373 -0.02008 -0.02978
21 -0.08108 0.01919 0.00981 0.03318 0.04132 -0.02399
22 0.00922 0.03882 -0.00042 -0.02188 -0.02864 -0.10598
23 -0.12405 0.16367 0.02003 0.09627 0.09490 0.40385
24 0.12290 -0.24692 0.02983 -0.02653 0.03733 -0.09827
25 0.02749 -0.21195 0.01811 0.11210 0.02376 0.14924
26 0.02020 0.15759 -0.04337 -0.21840 -0.03939 -0.38196
27 -0.04118 0.09877 -0.01735 -0.01830 -0.01605 0.02845
28 -0.07869 -0.00639 -0.00943 0.00599 0.02132 -0.01686
29 -0.04922 -0.02952 0.16758 -0.06041 -0.03759 0.04212
30 -0.05558 -0.00903 0.04181 -0.00970 -0.01385 -0.00507
31 0.06555 0.02056 0.05533 0.04406 0.34443 -0.20045
32 -0.01209 -0.00459 -0.07966 0.05910 0.31810 -0.18863
33 -0.16898 -0.00569 -0.15835 -0.02211 -0.07679 0.08076
34 -0.15062 -0.01678 -0.25548 -0.24500 -0.18193 0.07970
35 0.02822 -0.00929 -0.09059 -0.24870 -0.05150 0.08967
36 0.09605 -0.01887 0.07924 0.06624 0.07479 -0.01077
37 -0.02175 0.03445 0.03061 0.00652 -0.00768 0.00222
38 0.01563 0.02629 -0.07379 0.02552 0.01847 -0.00680
39 0.08769 0.01252 -0.02356 -0.00541 -0.01277 0.01763
40 0.22588 0.10435 -0.21490 -0.30268 -0.23971 0.28224
41 0.13895 0.01201 0.00503 0.10879 0.02690 -0.07952
42 -0.09870 -0.00752 0.01873 0.05262 0.06704 -0.03571
43 -0.04808 0.05710 0.02742 0.21899 0.33284 0.03602
44 -0.20097 -0.03065 0.02020 -0.06787 -0.12453 -0.05595
45 -0.05292 -0.01935 0.03055 -0.05128 -0.07642 -0.01012
46 0.00762 0.00305 0.00188 0.04876 -0.08770 -0.06193
47 -0.00306 -0.00278 0.01201 -0.00371 -0.00047 0.00027
48 0.00665 0.00464 0.00255 0.04105 -0.06662 -0.04957
49 0.00142 -0.00555 0.01749 -0.03203 0.03501 0.03435
50 -0.01318 0.00730 -0.01766 0.04808 -0.05787 -0.05108
51 -0.00048 -0.00368 0.01257 -0.01639 0.01666 0.01789
52 0.01042 0.00192 -0.01697 -0.01121 0.03638 0.01914
53 0.02702 0.00293 -0.02617 -0.03095 0.06702 0.04310
54 0.01538 0.00168 -0.02164 -0.01610 0.04285 0.02495
55 -0.00674 0.00215 0.00076 0.00091 0.00286 -0.00469
56 -0.00832 0.00974 -0.00008 0.00265 -0.00073 0.01519
57 0.01274 0.00529 -0.00133 -0.00630 -0.00698 0.01068
58 0.01012 -0.02176 0.00243 -0.00128 0.01015 -0.06659
59 0.01585 -0.02619 0.00150 -0.00218 0.01168 -0.07926
60 0.06177 -0.08222 0.00878 -0.01643 0.03045 -0.20741
43 44 45 46 47 48
Frequency 1322.78 1349.15 1373.09 1377.27 1412.35 1427.21
1 -0.05203 0.02239 -0.03927 0.00316 0.02010 -0.00611
2 -0.03772 0.04117 0.02311 -0.01375 -0.01073 0.01642
3 0.00783 -0.01395 0.05839 -0.01341 -0.02135 0.01783
4 0.05781 -0.02478 0.01698 0.00470 0.00743 0.03768
5 0.08048 -0.03855 -0.00432 0.02130 0.04119 0.05290
6 0.01616 -0.01092 -0.00934 0.00855 0.01945 0.00702
7 -0.04383 0.01564 -0.00460 -0.00685 -0.01464 -0.03122
8 -0.01500 0.00558 0.00242 -0.00387 -0.00864 -0.01111
9 0.02005 -0.00629 0.00493 0.00192 0.00378 0.01411
10 0.00766 -0.00358 -0.00239 0.00348 0.00669 0.00565
11 -0.04009 0.01587 -0.00272 -0.00915 -0.01893 -0.02723
12 -0.03462 0.01441 -0.00218 -0.00821 -0.01762 -0.02375
13 -0.01549 -0.02143 -0.01146 0.01058 0.00044 -0.06686
14 0.01713 -0.01055 -0.03289 0.00535 0.00716 -0.08039
15 -0.01949 -0.00333 -0.00734 0.00795 0.01083 -0.00299
16 0.01383 -0.00144 0.00909 -0.00646 0.01219 0.00480
17 0.02479 -0.02208 0.05755 -0.02791 -0.06762 -0.05413
18 -0.01208 0.01658 -0.01382 0.00100 0.01294 0.00130
19 0.02037 0.00688 -0.00405 0.07625 -0.03457 0.00198
20 0.02231 -0.01093 -0.00646 -0.00678 0.03559 0.00323
21 -0.00195 -0.02937 -0.01493 0.03740 -0.01907 0.00673
22 0.12218 -0.07704 0.09019 0.00693 -0.10001 -0.06743
23 -0.42709 0.26601 -0.28122 -0.05414 0.35202 0.19204
24 -0.04333 -0.01116 -0.02902 0.05253 -0.02910 -0.04712
25 -0.03482 0.03597 0.11316 -0.09514 -0.06481 0.00483
26 0.14078 -0.12218 -0.46866 0.35972 0.28892 0.23192
27 -0.01660 0.02264 0.06113 -0.04428 -0.03423 -0.06680
28 0.05728 0.04305 -0.01738 -0.02881 -0.00364 0.01409
29 0.00314 -0.03258 -0.02912 -0.00464 -0.03055 0.01186
30 0.04175 0.03899 -0.02322 -0.02407 -0.00692 -0.00498
31 0.10642 0.27512 0.15796 -0.09874 -0.00799 0.34147
32 0.13412 0.26348 0.12235 -0.09751 -0.00250 0.29821
33 0.08344 -0.06207 -0.00061 0.04169 0.03730 0.03211
34 -0.17623 -0.23786 0.28288 0.07584 -0.00190 0.27173
35 -0.15011 -0.19914 0.33899 0.10360 0.04716 0.40288
36 0.02763 0.06078 -0.07799 -0.00563 0.01651 -0.07726
37 -0.02720 0.00768 0.05946 0.01449 0.07906 -0.04503
38 -0.01427 0.00252 -0.00378 -0.00580 -0.01390 -0.00365
39 -0.01556 0.00035 0.00482 0.00480 0.00162 0.00058
40 0.22849 0.19188 -0.29342 -0.29885 -0.33270 0.19208
41 -0.14910 -0.06216 0.12340 0.11667 0.11579 -0.00143
42 -0.01484 -0.02323 0.04430 0.03929 0.06019 -0.08782
43 -0.22018 -0.41326 -0.31407 0.03117 -0.47650 0.22142
44 0.10797 0.15459 0.05277 -0.04056 0.09052 0.02932
45 0.05205 0.07009 0.01791 -0.01552 0.03320 0.03408
46 -0.06289 0.02351 -0.00445 -0.01269 -0.03496 0.03021
47 -0.00096 -0.00263 0.00791 0.00460 0.00527 0.01365
48 -0.04579 0.02290 -0.00132 -0.00879 -0.02223 0.02088
49 0.02263 -0.01855 0.00384 0.00850 0.01376 -0.00963
50 -0.03206 0.02852 -0.00806 -0.01366 -0.02017 0.01006
51 0.01076 -0.01079 0.00160 0.00449 0.00644 -0.00513
52 0.01770 -0.00994 0.00261 0.00642 0.01190 -0.01313
53 0.03303 -0.02028 0.00259 0.00957 0.01876 -0.02337
54 0.02045 -0.01296 0.00286 0.00744 0.01354 -0.01460
55 -0.00330 -0.01236 -0.00168 -0.02632 0.01081 0.00018
56 -0.00258 0.02135 0.00693 0.02860 -0.01342 -0.00242
57 0.00077 0.01936 0.00324 0.01980 -0.00574 -0.00083
58 -0.00280 -0.11825 -0.02175 -0.20013 0.08761 0.00676
59 -0.00466 -0.14193 -0.02465 -0.24089 0.10740 0.00698
60 -0.02769 -0.37937 -0.08157 -0.63977 0.28588 0.02674
49 50 51 52 53 54
Frequency 1491.99 1497.59 1503.19 1596.17 1610.41 3079.24
1 0.00723 -0.01319 0.00884 -0.01992 -0.00964 0.00090
2 -0.00178 0.01028 -0.01223 0.00616 0.00369 -0.00138
3 -0.00966 0.01735 -0.01113 0.01760 0.00735 0.00025
4 0.00166 -0.00206 -0.00929 0.14173 0.06206 0.00205
5 -0.02346 0.00024 0.02029 -0.04779 -0.01728 -0.00101
6 -0.01734 0.00082 0.02237 -0.13185 -0.05485 -0.00226
7 0.00148 0.00127 0.00270 -0.07365 -0.03217 -0.00086
8 0.00258 0.00059 -0.00208 -0.00796 -0.00375 0.00021
9 0.00152 0.00008 -0.00508 0.04794 0.02062 0.00072
10 -0.00506 0.00039 0.00557 -0.03613 -0.01523 -0.00057
11 0.01414 -0.00265 -0.01081 0.04531 0.01825 0.00093
12 0.01358 -0.00195 -0.01179 0.05777 0.02334 0.00097
13 0.03161 -0.01568 -0.00830 0.00064 0.00379 -0.00213
14 -0.00209 0.02870 0.00468 0.00585 -0.01614 -0.00224
15 -0.03601 0.04019 0.00975 -0.00366 -0.00174 -0.01234
16 -0.01026 -0.00808 0.02726 0.01713 0.00825 -0.01469
17 0.01161 -0.00910 0.01151 -0.00561 -0.00554 -0.01059
18 0.02189 0.02049 -0.05826 -0.00857 -0.00467 -0.06831
19 -0.00806 -0.00421 -0.00331 -0.00556 -0.00227 -0.00089
20 -0.00798 -0.00196 0.00084 -0.00139 0.00207 0.00047
21 0.00174 0.00480 -0.00800 0.00070 0.00090 -0.00165
22 -0.02392 -0.03812 0.09314 0.00271 0.00129 -0.22296
23 -0.05174 -0.03449 0.09796 0.11325 0.05493 -0.05679
24 -0.20109 -0.24291 0.57067 0.06314 0.03578 0.02091
25 0.17687 0.21159 -0.50117 -0.08942 -0.04696 0.39250
26 0.01320 0.06053 -0.16865 0.04101 0.01686 0.19254
27 -0.07604 -0.10821 0.25433 0.02393 0.01274 0.79645
28 -0.00357 0.00756 0.00715 -0.00038 -0.00527 -0.00040
29 -0.02312 -0.00535 -0.00932 -0.00902 0.03492 -0.00004
30 -0.00656 0.00516 0.00044 0.00135 0.00539 0.00057
31 -0.03370 -0.03176 0.00648 -0.05674 0.00446 -0.03959
32 -0.04820 -0.00520 0.01872 -0.06325 -0.02773 0.03934
33 0.43526 -0.50745 -0.04754 -0.05925 0.03317 -0.00338
34 -0.34470 0.33416 0.04157 0.00321 -0.01504 0.05891
35 0.22441 -0.34937 -0.02911 -0.09708 0.05402 -0.01966
36 0.14911 -0.15488 -0.01340 -0.03381 0.01152 0.14793
37 -0.00876 -0.00697 -0.01332 0.00499 0.00213 0.00286
38 -0.04324 -0.04055 -0.03325 0.00284 -0.01287 0.00934
39 0.00830 0.00272 0.00539 0.00408 -0.00642 0.00087
40 0.00748 0.00059 0.03585 0.00003 -0.03694 -0.03429
41 0.38354 0.29525 0.24411 -0.00089 0.02962 -0.06338
42 -0.30493 -0.24175 -0.21489 0.00943 -0.02707 -0.09002
43 0.13208 0.09143 0.08747 -0.01015 -0.01052 -0.00316
44 0.33668 0.27845 0.23482 -0.02245 0.03554 -0.04659
45 0.24144 0.20024 0.17150 -0.01266 0.02078 0.07846
46 -0.00366 -0.01677 -0.00840 -0.01027 0.01959 0.00038
47 0.01875 -0.00962 0.00720 0.08362 -0.20000 -0.00002
48 0.00135 -0.01551 -0.00741 0.01126 -0.02917 0.00023
49 0.00335 0.00417 0.00382 0.01507 -0.03327 0.00003
50 -0.00835 -0.00345 -0.00671 -0.03491 0.08083 0.00009
51 0.00115 0.00276 0.00195 0.00577 -0.01101 -0.00004
52 -0.00027 0.00625 0.00174 -0.00735 0.01877 0.00013
53 -0.00491 0.01131 0.00147 -0.03079 0.07453 -0.00005
54 -0.00052 0.00791 0.00269 -0.01340 0.03322 0.00004
55 0.00138 0.00078 0.00086 -0.00099 0.00097 0.00057
56 0.00048 0.00120 -0.00013 -0.00009 0.00139 -0.00031
57 -0.00012 0.00011 0.00187 0.00200 0.00192 0.00100
58 0.00304 -0.00699 0.00523 0.00395 -0.00196 -0.00497
59 0.00339 -0.00924 0.00388 0.00617 -0.00042 0.00477
60 0.01784 -0.01286 0.00036 -0.01258 -0.00584 0.00044
55 56 57 58 59 60
Frequency 3092.38 3116.33 3155.44 3169.71 3194.57 3797.81
1 -0.00047 -0.00010 0.00000 0.00049 0.00018 0.00011
2 -0.00116 -0.00095 -0.00002 -0.00050 -0.00074 0.00028
3 0.00088 0.00039 0.00007 -0.00024 0.00044 0.00001
4 -0.00290 -0.00080 0.00012 0.00033 -0.00206 -0.00016
5 0.00015 -0.00042 -0.00024 -0.00090 -0.00022 0.00013
6 0.00186 0.00020 -0.00026 -0.00072 0.00142 0.00022
7 0.00124 0.00046 -0.00005 -0.00002 0.00082 -0.00006
8 0.00017 0.00020 0.00002 0.00092 0.00023 -0.00004
9 -0.00065 -0.00018 0.00005 0.00041 -0.00062 0.00001
10 0.00064 0.00010 -0.00007 -0.00003 0.00068 0.00009
11 -0.00040 0.00018 0.00015 0.00013 -0.00015 -0.00020
12 -0.00084 0.00004 0.00015 0.00014 -0.00041 -0.00020
13 0.01860 0.00390 0.00048 -0.00186 -0.05843 -0.00003
14 0.00191 0.00132 -0.00006 0.00189 0.05951 0.00012
15 0.06753 0.01751 -0.00036 -0.00111 -0.01419 0.00025
16 -0.00115 -0.00064 -0.00147 0.08251 -0.00235 -0.00022
17 -0.00119 -0.00084 -0.00094 0.02284 -0.00074 0.00027
18 -0.00887 -0.01335 -0.00287 0.00448 -0.00208 -0.00003
19 -0.00019 -0.00146 -0.00089 -0.00044 -0.00014 -0.00016
20 0.00028 0.00022 0.00044 0.00050 0.00007 -0.00010
21 -0.00021 0.00061 -0.00057 0.00034 -0.00010 -0.00036
22 -0.03905 -0.06179 -0.00087 -0.88844 0.01970 0.00448
23 -0.01030 -0.01591 -0.00050 -0.22272 0.00423 0.00014
24 0.00416 0.00744 0.00083 0.13144 -0.00335 0.00021
25 0.05124 0.07356 0.01630 -0.08871 0.01166 -0.00280
26 0.02466 0.03620 0.00766 -0.04480 0.00491 -0.00100
27 0.10370 0.15001 0.03483 -0.19273 0.02363 -0.00646
28 0.00051 0.00196 -0.00028 -0.00005 0.00040 -0.00009
29 0.00073 -0.00055 -0.00053 0.00003 0.00017 -0.00001
30 0.00003 -0.00098 0.00020 0.00014 -0.00018 0.00002
31 0.12327 0.04003 -0.00451 0.01371 0.63704 0.00292
32 -0.12715 -0.04158 0.00544 -0.01776 -0.68658 -0.00299
33 0.01537 0.00346 0.00037 -0.00002 0.01686 0.00026
34 -0.33280 -0.08701 0.00036 0.00563 0.05878 -0.00158
35 0.10516 0.02671 0.00031 -0.00325 -0.01628 0.00050
36 -0.82865 -0.21792 0.00129 0.01859 0.15519 -0.00332
37 0.00527 -0.01718 -0.01552 -0.00031 0.00016 -0.00041
38 0.01705 -0.05717 -0.01131 0.00025 0.00017 0.00018
39 -0.00435 0.01788 -0.08908 -0.00068 -0.00060 -0.00003
40 -0.04600 0.16077 0.22525 -0.00069 0.00213 -0.00225
41 -0.09159 0.30301 0.43361 -0.00157 -0.00477 -0.00376
42 -0.12679 0.42597 0.58277 -0.00309 -0.00296 -0.00501
43 -0.00847 0.03220 -0.02932 -0.00226 0.00049 0.00065
44 -0.10936 0.38272 -0.29609 -0.01117 -0.00797 -0.00126
45 0.18486 -0.63300 0.47397 0.01688 0.01263 0.00238
46 -0.00056 -0.00095 0.00023 -0.00005 -0.00045 0.00007
47 -0.00024 -0.00061 -0.00096 -0.00002 0.00133 0.00031
48 -0.00055 -0.00100 -0.00006 -0.00003 -0.00010 0.00010
49 -0.00008 0.00009 0.00006 -0.00001 -0.00039 0.00003
50 -0.00011 0.00001 0.00017 -0.00000 -0.00074 -0.00007
51 -0.00012 -0.00033 -0.00014 -0.00002 -0.00045 0.00000
52 0.00007 -0.00032 -0.00067 0.00002 0.00008 -0.00006
53 -0.00006 0.00054 0.00050 0.00000 -0.00016 -0.00016
54 -0.00015 0.00008 -0.00009 -0.00001 -0.00016 -0.00007
55 -0.00019 0.00109 0.00079 -0.00016 -0.00021 0.04871
56 -0.00006 0.00003 -0.00002 -0.00019 0.00007 -0.03717
57 -0.00007 0.00027 0.00077 -0.00011 -0.00001 0.00349
58 0.00353 -0.00424 -0.00207 -0.00194 0.00261 -0.76276
59 -0.00371 0.00319 0.00278 0.00167 -0.00193 0.59063
60 -0.00140 -0.00031 0.00189 -0.00130 0.00043 -0.04047
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -116.609 || 0.117 -0.094 -0.091
2 -56.398 || -0.121 0.044 0.019
3 -50.654 || -0.127 0.172 0.099
4 13.138 || 0.012 -0.077 0.223
5 36.839 || 0.099 -0.016 0.069
6 42.575 || -0.038 0.189 -0.090
7 52.936 || -0.106 -0.168 0.100
8 68.153 || -0.177 0.091 0.040
9 102.111 || -0.013 0.189 -0.060
10 117.551 || 0.157 0.038 0.023
11 168.348 || 0.143 -0.042 0.049
12 225.924 || 0.281 -0.259 -0.252
13 282.852 || 0.330 0.466 -0.185
14 301.646 || -0.154 -0.042 -0.077
15 342.703 || -0.581 -0.325 0.170
16 361.696 || 0.439 0.891 -0.563
17 395.762 || -0.253 -0.340 0.335
18 410.859 || 0.330 0.196 0.322
19 421.777 || -0.007 -0.145 0.297
20 502.325 || 0.245 -0.166 0.128
21 547.193 || 0.221 -0.051 -0.007
22 612.343 || 0.325 0.121 -0.657
23 643.433 || 0.055 -0.786 -0.404
24 677.448 || 0.345 -0.011 0.079
25 768.306 || 0.215 -0.657 -0.363
26 773.245 || 0.141 0.519 -0.078
27 786.380 || 0.712 -0.623 0.585
28 828.146 || 0.771 -0.344 0.242
29 856.829 || 0.103 0.269 -0.169
30 885.174 || -0.094 0.848 0.397
31 936.651 || 1.839 0.008 0.740
32 960.462 || 0.233 0.496 -0.395
33 969.623 || 0.520 0.476 -0.278
34 1033.991 || -1.287 -1.364 -0.545
35 1120.826 || 0.781 0.156 0.157
36 1137.437 || -0.719 -0.808 -0.425
37 1175.265 || 0.446 -0.526 0.113
38 1207.968 || 0.401 0.225 -0.259
39 1225.645 || -0.021 -0.534 0.101
40 1282.587 || 2.050 2.164 0.955
41 1300.317 || -2.004 -0.492 -1.162
42 1310.892 || -1.012 0.602 -0.729
43 1322.783 || -0.012 1.296 -0.720
44 1349.153 || 0.471 0.660 0.365
45 1373.088 || 0.273 0.328 -0.440
46 1377.267 || 0.482 -0.280 0.574
47 1412.348 || -0.045 0.652 0.633
48 1427.209 || 0.620 0.637 0.295
49 1491.990 || 0.391 0.843 0.022
50 1497.592 || -0.107 -0.292 -0.637
51 1503.192 || -0.478 0.602 0.574
52 1596.168 || 1.616 0.469 -1.556
53 1610.408 || 0.904 -2.672 -0.903
54 3079.241 || -0.204 -0.114 -0.186
55 3092.376 || 0.121 -0.233 -0.078
56 3116.332 || 0.043 -0.056 0.075
57 3155.443 || 0.113 0.151 0.047
58 3169.708 || -0.013 -0.053 0.102
59 3194.574 || 0.300 -0.133 -0.151
60 3797.810 || -0.968 0.453 -0.590
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -116.609 || 0.001344 0.031 1.310 0.300
2 -56.398 || 0.000731 0.017 0.713 0.163
3 -50.654 || 0.002411 0.056 2.350 0.538
4 13.138 || 0.002422 0.056 2.361 0.541
5 36.839 || 0.000645 0.015 0.629 0.144
6 42.575 || 0.001957 0.045 1.908 0.437
7 52.936 || 0.002146 0.050 2.092 0.479
8 68.153 || 0.001781 0.041 1.736 0.398
9 102.111 || 0.001707 0.039 1.664 0.381
10 117.551 || 0.001147 0.026 1.118 0.256
11 168.348 || 0.001073 0.025 1.046 0.240
12 225.924 || 0.009084 0.210 8.856 2.028
13 282.852 || 0.015623 0.360 15.231 3.489
14 301.646 || 0.001367 0.032 1.332 0.305
15 342.703 || 0.020474 0.472 19.959 4.572
16 361.696 || 0.056470 1.303 55.050 12.610
17 395.762 || 0.012651 0.292 12.333 2.825
18 410.859 || 0.010886 0.251 10.612 2.431
19 421.777 || 0.004723 0.109 4.605 1.055
20 502.325 || 0.004498 0.104 4.385 1.004
21 547.193 || 0.002224 0.051 2.168 0.497
22 612.343 || 0.023942 0.552 23.339 5.346
23 643.433 || 0.033974 0.784 33.120 7.586
24 677.448 || 0.005438 0.125 5.301 1.214
25 768.306 || 0.026412 0.609 25.748 5.898
26 773.245 || 0.012787 0.295 12.465 2.855
27 786.380 || 0.053629 1.237 52.280 11.975
28 828.146 || 0.033407 0.771 32.567 7.460
29 856.829 || 0.004844 0.112 4.722 1.082
30 885.174 || 0.038382 0.886 37.417 8.571
31 936.651 || 0.170335 3.930 166.051 38.036
32 960.462 || 0.019749 0.456 19.253 4.410
33 969.623 || 0.024875 0.574 24.249 5.555
34 1033.991 || 0.165341 3.815 161.183 36.921
35 1120.826 || 0.028538 0.658 27.820 6.373
36 1137.437 || 0.058541 1.351 57.069 13.072
37 1175.265 || 0.021195 0.489 20.662 4.733
38 1207.968 || 0.012053 0.278 11.750 2.692
39 1225.645 || 0.012816 0.296 12.494 2.862
40 1282.587 || 0.424621 9.796 413.942 94.818
41 1300.317 || 0.243034 5.607 236.922 54.270
42 1310.892 || 0.083127 1.918 81.036 18.562
43 1322.783 || 0.095320 2.199 92.923 21.285
44 1349.153 || 0.034280 0.791 33.418 7.655
45 1373.088 || 0.016263 0.375 15.854 3.632
46 1377.267 || 0.027755 0.640 27.057 6.198
47 1412.348 || 0.035873 0.828 34.970 8.010
48 1427.209 || 0.038009 0.877 37.053 8.487
49 1491.990 || 0.037476 0.865 36.534 8.369
50 1497.592 || 0.021788 0.503 21.240 4.865
51 1503.192 || 0.039888 0.920 38.885 8.907
52 1596.168 || 0.227639 5.252 221.914 50.832
53 1610.408 || 0.380228 8.772 370.665 84.905
54 3079.241 || 0.003848 0.089 3.751 0.859
55 3092.376 || 0.003254 0.075 3.172 0.727
56 3116.332 || 0.000458 0.011 0.446 0.102
57 3155.443 || 0.001635 0.038 1.593 0.365
58 3169.708 || 0.000575 0.013 0.560 0.128
59 3194.574 || 0.005648 0.130 5.506 1.261
60 3797.810 || 0.064614 1.491 62.989 14.428
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:3.0771D-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 3.01570D+01
2 4.08254D+00 3.37289D+01
3 -1.36633D+01 7.99674D+00 2.23578D+01
4 -8.99340D+00 -1.63659D+00 3.41713D+00 4.89881D+01
5 -4.82322D-01 -9.09219D+00 -3.94722D-01 1.76846D+00 3.93036D+01
6 1.75788D+00 -2.57579D+00 -6.03784D+00 -2.10066D+01 1.26915D+01 4.11832D+01
7 -4.35608D+00 -2.94821D+00 8.90916D-01 -2.51046D+01 -3.66761D+00 1.07337D+01 2.96837D+01
8 -3.43493D+00 -5.30970D-01 1.20157D+00 -4.38807D+00 -8.81634D+00 7.43421D-01 5.46042D+00 7.79314D+00
9 7.58793D-01 8.01445D-01 1.79259D+00 1.07715D+01 2.28320D-01 -1.35713D+01 -1.51035D+01 9.87628D-02 1.29519D+01
10 2.04241D+00 -6.50187D-01 -1.99585D-01 -1.16371D+01 3.73666D+00 6.37027D+00 -2.25600D+00 2.63839D+00 4.63494D+00 1.13956D+01
11 1.23579D-01 -3.78016D+00 -3.87493D+00 4.50055D+00 -1.69624D+01 -1.11263D+01 1.36320D+00 1.72464D+00 -9.68395D-01 -5.25673D+00
12 -6.18056D-02 -3.71024D+00 -1.86952D+00 6.85129D+00 -1.06938D+01 -1.83169D+01 3.99768D+00 -1.75124D+00 -2.09698D+00 -1.00173D+01
13 -7.69318D+00 6.29430D-01 3.44932D+00 -1.90614D+00 -2.30047D+00 1.14986D-02 4.61947D-01 6.77063D-02 1.27345D-01 -3.90034D-01
14 -1.40719D-01 -6.58564D+00 -8.68674D-01 -1.93114D+00 -1.02732D+00 1.76933D+00 -9.07443D-02 -6.23881D-02 -3.39024D-01 -1.69380D-02
15 5.77220D+00 -3.82459D-01 -1.02075D+01 -9.28467D-01 1.53790D+00 1.29496D+00 -2.54196D-02 -6.62876D-01 -1.53960D-02 -1.57584D-01
16 -9.42492D+00 7.99178D-01 3.06223D+00 3.09833D+00 4.39618D-01 -7.55799D-01 -5.60742D-01 -2.64250D-01 1.90065D-01 -3.33714D-01
17 3.75602D-01 -8.07483D+00 -3.09809D+00 -7.03659D-01 -3.31201D+00 -7.73023D-01 5.28081D-01 -1.81974D-01 -3.76961D-01 5.02492D-02
18 3.10680D+00 -1.48745D+00 -6.09758D+00 -2.30613D+00 -1.90953D+00 -9.51195D-01 1.02958D+00 2.68132D-01 -3.28446D-01 2.84111D-01
19 5.90347D-01 1.27771D+00 -4.67026D-01 -6.81624D-01 -1.29191D-01 1.06309D-01 2.56203D-01 -1.54112D-01 -2.31729D-01 1.07612D-01
20 3.68943D-01 -4.93697D+00 5.32092D-01 1.08146D+00 4.21789D-01 7.02094D-01 -1.41414D-01 -8.43699D-03 1.26820D-02 -7.11329D-02
21 -7.99174D-01 1.04498D-01 6.55966D-01 1.91253D-01 6.23665D-02 7.17324D-02 -1.50125D-01 -7.60681D-02 3.75577D-02 -1.96121D-02
22 -4.87337D+00 5.57377D-01 1.31883D+00 -2.77399D-01 1.34504D+00 1.55851D+00 1.51538D-01 -1.32322D+00 -8.25084D-01 9.43118D-02
23 7.16154D+00 9.76642D-01 -1.97970D+00 2.43651D+00 4.84789D-01 -1.47420D+00 -1.51880D+00 -1.09498D+00 7.87943D-01 -4.91863D-01
24 5.00070D+00 -8.38461D-01 -1.95804D+00 1.02122D+00 6.28623D-01 2.43473D-01 -4.63234D-01 1.60089D-01 1.57041D-01 -6.66741D-02
25 2.10384D+00 2.57648D+00 4.48124D+00 -6.15778D-01 -7.92524D-01 3.47791D-01 1.04519D-01 -3.96620D-02 8.91431D-02 -7.89583D-03
26 -1.65564D+00 -4.66641D+00 -6.20420D+00 1.70961D+00 7.63484D-01 -1.79756D+00 -4.81310D-01 -1.23233D-01 6.23536D-01 -1.71182D-01
27 7.90357D-02 -3.23057D+00 -1.61183D+00 8.32587D-01 -1.13343D+00 -1.71462D+00 -2.23471D-01 1.30105D-01 2.53876D-01 -3.52331D-01
28 -1.45722D+00 -3.13010D+00 -6.50747D-01 -1.62697D-01 5.03845D-01 5.61472D-01 -3.12023D-01 -2.61314D-01 2.65969D-02 1.14178D-01
29 -1.79137D+00 -1.73331D+00 2.62353D-01 1.29076D-01 1.43344D-01 1.16678D-01 -3.55911D-01 -1.32994D-01 7.92110D-02 -1.48595D-01
30 1.94933D-01 7.86254D-01 8.01602D-01 2.44157D-01 -2.19624D-01 -3.18703D-01 -3.71851D-02 6.79766D-02 6.82397D-02 -1.00147D-01
31 -4.56606D+00 3.38780D+00 1.90190D+00 -2.73254D+00 9.57865D-01 2.37546D+00 1.30910D+00 9.26974D-02 -9.52220D-01 9.04657D-01
32 -2.18089D+00 2.61617D+00 -6.42641D-01 1.36694D+00 1.64027D+00 5.52430D-02 -6.07646D-01 -4.24729D-01 3.72369D-01 -5.90193D-01
33 5.61125D+00 -4.88715D+00 -1.55329D+00 -1.21610D-01 4.83994D-02 7.30658D-01 1.98873D-01 8.20235D-02 -1.15898D-01 5.87277D-02
34 -3.15301D-01 -2.07720D+00 8.19237D+00 2.03574D+00 1.59821D+00 5.52742D-01 -1.07869D+00 -1.64865D-01 6.37917D-02 -6.63194D-02
35 -7.26845D-01 -5.18635D-01 1.39467D+00 -3.15387D-01 1.51108D+00 1.52391D+00 2.07688D-02 -1.06072D-01 -2.42288D-01 5.04946D-01
36 1.74127D+00 2.05916D+00 -6.86083D+00 1.83814D+00 -3.40310D-01 -1.56489D+00 -8.44039D-01 -2.03847D-01 7.04307D-01 -7.19818D-01
37 -2.77825D-01 6.12694D-01 1.51542D-01 -9.27093D-02 -1.79598D-01 -2.38222D-01 -1.69449D-01 -2.04058D-02 1.07092D-01 -9.85150D-02
38 2.58147D-01 3.13723D-01 4.62144D-02 -2.76392D-01 -2.75942D-01 -8.21494D-02 1.61100D-01 1.11915D-02 -6.24593D-02 4.63474D-02
39 -8.70377D-02 -7.91418D-02 9.40668D-02 -5.83541D-02 5.28437D-02 8.46532D-02 3.99039D-02 6.32664D-02 1.21249D-03 3.78642D-02
40 1.35689D-01 -1.37962D-01 8.33821D-02 -5.07599D-01 -1.96479D-01 2.22764D-01 1.57055D-01 3.53405D-02 6.68931D-03 1.52148D-01
41 6.50533D-02 6.72804D-02 2.18649D-01 -6.41841D-02 -5.65554D-01 -3.34029D-01 -2.07546D-02 9.37319D-02 1.27235D-01 -6.02455D-02
42 -2.12366D-01 -1.24026D-01 1.05699D-01 9.38451D-02 -1.32535D-01 -1.32811D-01 3.88600D-02 4.81542D-02 -7.49833D-02 -1.52174D-02
43 2.84185D-01 1.99640D-01 1.41256D-01 -3.43539D-01 -5.10484D-01 -5.77816D-02 1.64750D-01 4.67454D-02 -2.70455D-02 1.31814D-01
44 9.93053D-02 -2.99595D-02 2.80800D-02 -2.99163D-01 -1.31088D-01 1.12256D-01 1.17872D-01 4.68658D-02 -9.51987D-02 1.09144D-01
45 8.38696D-03 3.50109D-01 -1.42259D-01 2.64271D-01 2.45490D-01 -6.72248D-02 -1.74810D-01 -7.31407D-02 4.27219D-02 -3.61375D-02
46 2.08956D-01 6.32824D-01 4.28894D-02 -2.22348D-01 -4.83657D-01 -1.80776D-01 2.59517D-01 1.84699D-01 -6.22610D-02 4.66651D-02
47 1.64812D-01 -2.53070D-01 -7.39564D-02 -4.83466D-01 -3.26569D-02 1.73396D-01 1.79792D-01 -1.43414D-02 -1.46849D-01 1.11396D-01
48 3.26434D-01 7.28534D-01 3.35832D-01 -1.07300D-01 -4.09039D-01 -2.13171D-01 2.21756D-01 1.91719D-01 -8.27820D-02 5.46614D-02
49 -3.93788D-02 -1.86078D-01 -1.72376D-02 8.21119D-02 1.18445D-01 6.69178D-02 -6.67374D-02 -3.57955D-02 -3.03026D-02 -4.35214D-03
50 -6.04752D-02 2.54609D-01 2.60913D-02 2.03164D-01 -5.17727D-02 -1.12440D-01 -3.98278D-02 3.94499D-02 6.73413D-02 -4.48534D-02
51 -3.17319D-02 -5.14808D-02 -2.85746D-03 8.03702D-02 3.73677D-02 -5.12245D-02 -1.14977D-01 -4.12607D-02 5.02146D-02 -7.58390D-02
52 -3.63399D-02 -9.03161D-02 2.77057D-03 5.44622D-02 8.87939D-02 2.10555D-02 -7.27628D-02 -4.08242D-02 3.24175D-02 -1.82119D-02
53 -1.40589D-01 -1.08359D-01 -7.83647D-02 1.98672D-01 1.61414D-01 3.88269D-03 -1.47945D-01 -5.23268D-02 6.38505D-02 -3.98177D-02
54 -1.11107D-01 -1.85889D-01 -1.14608D-01 2.49380D-01 1.27408D-01 -8.40077D-02 -1.47927D-01 -7.05502D-02 6.82349D-02 -4.23944D-02
55 1.33380D-01 -3.82880D-02 5.46583D-02 -2.90168D-01 -1.27387D-01 1.09302D-01 1.40067D-01 2.01207D-02 -4.72257D-02 5.99158D-02
56 1.47113D-01 3.10324D-01 9.47248D-02 -4.09638D-02 -3.24730D-02 -1.76899D-01 5.00810D-02 -1.18319D-03 4.27138D-02 -3.52815D-03
57 1.36585D-01 1.18277D-02 3.85863D-01 1.69671D-01 -3.94811D-01 -3.58921D-01 -1.50566D-01 3.56723D-02 1.34858D-01 -8.42843D-02
58 -1.89819D-01 -5.32329D-01 1.74459D-01 5.26041D-01 -3.41771D-01 -5.99382D-01 -9.58407D-02 8.29417D-02 8.17656D-02 -1.66932D-01
59 2.10844D-01 3.89045D-01 1.72297D-01 1.23662D-01 1.44531D-02 -1.44170D-01 -3.66380D-01 -2.51490D-02 2.50554D-01 1.05791D-01
60 9.54222D-02 -3.59611D-01 -3.21690D-01 -4.19109D-01 6.67008D-01 7.43052D-01 2.96508D-01 -4.75336D-02 -2.18113D-01 5.46727D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.79565D+01
12 1.52991D+01 2.04678D+01
13 5.04222D-01 2.86017D-01 4.38839D+01
14 -2.18165D-02 5.62589D-02 -1.01217D+01 4.55920D+01
15 -5.26421D-01 -3.45725D-01 6.49431D+00 7.80888D-01 4.54581D+01
16 -7.92886D-01 -3.35257D-01 -1.57295D+00 1.50408D+00 5.68380D-01 5.29639D+01
17 3.30465D-01 1.96766D-01 1.10482D+00 1.36853D+00 1.52475D-01 9.71568D+00 3.39591D+01
18 -2.85212D-01 2.30457D-01 8.33758D-01 -9.39054D-01 -7.96313D-01 1.96801D+00 1.59206D+00 4.69227D+01
19 -2.31063D-02 -3.41705D-02 -1.34118D-01 -3.92148D-01 -9.43876D-02 -6.85329D+00 -2.76931D+00 4.00345D-01 2.96759D+01
20 -2.21560D-01 -4.22439D-01 -4.70606D-01 2.50185D-02 8.47889D-03 -1.33474D+00 -1.06945D+01 2.11964D+00 5.56784D+00 2.47928D+01
21 -8.57986D-02 -8.27678D-02 2.74780D-01 2.41884D-01 2.87917D-01 -3.78931D-02 5.83450D+00 -8.02831D+00 2.83935D+00 -5.85357D+00
22 -5.91851D-01 -4.95195D-01 -3.71436D-01 6.15041D-01 -1.81712D-01 -8.87575D+01 -1.84763D+01 1.09435D+01 1.46074D+00 -8.75111D-01
23 3.69281D-01 5.22874D-01 1.12076D-01 -1.44238D+00 -1.67948D-01 -1.86067D+01 -1.78252D+01 2.87929D+00 -7.41463D+00 -3.37937D+00
24 3.58139D-02 -4.04913D-03 1.04481D-01 -8.72812D-01 1.03374D-01 7.38082D+00 1.79182D+00 -1.55862D+01 5.22562D+00 2.76086D+00
25 6.58182D-01 1.63289D-01 4.24678D-01 4.50159D-01 -1.04176D-01 -2.98345D+01 -8.03380D+00 -2.98874D+01 8.57325D-02 -1.34861D-01
26 -5.40588D-01 7.27022D-02 -6.38849D-01 -5.46664D-01 -1.78870D-01 -8.67243D+00 -1.68451D+01 -1.37105D+01 3.72685D+00 1.31854D+00
27 6.92176D-01 7.62840D-01 -2.95680D-01 -4.35536D-01 -3.86410D-01 -2.79751D+01 -1.22033D+01 -7.06167D+01 -3.40045D+00 4.74658D-02
28 -1.80405D-01 -9.90866D-02 -8.29477D+00 -9.06148D-01 -1.67260D+00 2.25764D-01 5.26436D-01 -4.06414D-01 -3.99061D+00 1.90531D+00
29 -4.14627D-02 4.87718D-02 -1.82125D+00 -1.40326D+01 -9.42283D-01 5.15860D-02 -3.20352D-01 1.90524D-01 1.23381D+00 7.61578D-01
30 2.06271D-02 1.58163D-01 -2.86353D+00 -2.35376D+00 -5.27197D+00 1.85428D-01 -1.57668D-01 -1.63142D-01 1.50657D-02 4.03968D-01
31 -8.26995D-01 -9.63222D-01 -5.21360D+01 4.17105D+01 -9.71221D-01 -9.47741D-01 -5.47505D-01 -3.74876D-02 -1.15186D-01 1.52792D-01
32 -7.43259D-01 -1.32034D-01 4.03177D+01 -5.76097D+01 1.29134D+00 -4.07060D-01 -5.64916D-01 4.22464D-01 2.23739D-01 1.11659D-02
33 3.26618D-02 -2.64887D-01 -3.10866D+00 3.56726D+00 -1.37847D+01 9.77856D-01 7.03801D-01 -2.34865D-01 -1.18827D-01 -4.70755D-02
34 -2.73237D-01 -1.60178D-01 -2.46835D+01 4.30434D+00 -2.68134D+01 2.88899D-01 -1.09865D+00 3.00471D-01 4.02804D-01 1.27403D-01
35 -4.71412D-01 -7.27570D-01 5.71825D+00 -1.56282D+01 1.02882D+01 -1.84401D-02 -9.32931D-02 1.00661D-01 1.70917D-01 -1.53587D-01
36 4.09566D-01 8.66169D-01 -2.62817D+01 8.23206D+00 -7.71023D+01 -3.22412D-02 4.42824D-01 -2.31553D-01 2.83822D-01 -4.65849D-01
37 1.48316D-01 1.98739D-01 1.83625D+00 -1.57072D-01 3.63861D-01 -6.81601D-01 -1.16917D+00 1.42836D+00 -1.19986D+01 -4.24847D+00
38 -5.76180D-03 -8.10340D-03 1.13764D+00 -2.32990D+00 -4.11733D-01 -2.78380D+00 -1.21613D+00 9.64032D-01 -1.51278D+00 -6.18244D+00
39 -9.10442D-02 -9.10646D-02 8.68680D-01 -6.82768D-01 -6.75498D-02 2.52174D+00 6.84374D-01 -3.17509D-01 2.06361D+00 1.89937D+00
40 -7.94171D-02 -1.49237D-01 -1.14178D+00 7.39004D-01 -3.86207D-02 1.35762D-01 1.27331D-01 -1.33472D-01 -4.31951D+00 -3.57771D+00
41 2.57061D-01 3.10341D-01 1.63045D+00 -6.44954D-01 -2.76944D-01 -3.71173D-02 -2.07267D-01 -1.72184D-01 -1.70811D+00 -5.11264D-01
42 3.71373D-02 1.65843D-01 5.26703D-02 1.91011D-02 2.73692D-02 4.82430D-02 2.45965D-02 -1.79832D-01 -3.90186D-01 1.21338D+00
43 4.45820D-03 -9.28666D-02 -3.64936D-01 -2.80384D-01 -2.83115D-01 -2.08941D+00 6.22302D-02 -7.07035D-02 -2.19478D+00 -5.49728D+00
44 -5.48213D-02 -1.41058D-02 1.12585D-01 -2.54350D-01 5.88049D-01 -7.19707D-01 2.17852D-01 3.02003D-02 -2.18919D+00 -1.72475D+00
45 -1.28516D-01 -1.20240D-01 2.46776D-01 3.62237D-01 2.08332D-02 3.11759D-01 -4.85739D-01 1.94453D-01 2.34945D-01 6.81579D-01
46 2.00871D-01 9.13825D-02 -1.51082D+00 -2.24514D+00 -1.38540D+00 -1.44222D-01 6.37159D-02 1.27271D-01 2.32108D-01 -2.95516D-02
47 -8.44502D-02 -1.49283D-01 -1.98514D+00 1.40632D+00 -1.81430D+00 -1.03822D-01 3.05716D-01 1.33938D-01 2.74412D-01 -2.22424D-01
48 1.24334D-01 5.58670D-02 -6.43870D-01 -1.42123D+00 -2.23159D+00 -1.09324D-01 -8.59915D-02 3.91900D-01 1.10931D+00 -5.79896D-01
49 -4.79644D-02 -2.75415D-02 -5.05192D-02 3.62696D-01 -1.50532D-01 1.18242D-02 6.64328D-02 -8.24270D-02 -1.10493D-01 3.79527D-02
50 7.53120D-02 9.68343D-02 -1.75658D-01 -6.45672D-01 -4.95860D-01 3.54118D-02 -2.19770D-01 7.08627D-02 1.82883D-01 -6.63442D-02
51 -4.27044D-02 -3.80537D-02 -1.16450D-01 1.90614D-01 -1.98941D-01 -5.15713D-02 1.11494D-01 -7.27546D-02 -2.00908D-01 1.11765D-01
52 -4.63916D-02 6.26783D-05 -2.50405D-02 4.80574D-01 -5.50391D-01 1.81778D-02 -1.37614D-02 -5.81029D-02 -3.23343D-02 -1.67100D-02
53 -5.90799D-03 4.57853D-02 6.54076D-02 2.79513D-01 -1.07633D-01 6.46926D-02 -1.54730D-01 -1.23247D-01 -2.38198D-01 2.10809D-01
54 -4.52590D-03 8.10953D-02 -2.80706D-01 5.22764D-01 9.67041D-02 3.79120D-02 -1.03792D-01 -1.19369D-01 -1.50560D-01 1.10737D-01
55 -2.02381D-02 -5.79602D-02 -2.72984D-01 1.48580D-01 3.68678D-02 -4.54182D-01 4.62137D-01 -9.71961D-01 -5.89053D+00 -8.43657D-01
56 8.90435D-02 1.24449D-01 3.87781D-02 -1.82765D-01 -4.69335D-02 8.84635D-01 1.72466D-01 2.23024D+00 -6.27176D-01 -4.05637D+00
57 2.55009D-01 2.40214D-01 2.83028D-02 6.70726D-02 -1.53204D-01 -1.26710D+00 -1.07000D+00 -3.41322D+00 -2.79934D+00 -1.27693D+00
58 3.34090D-01 3.51173D-01 -1.28551D-01 1.48273D-01 -1.63985D-01 3.02984D-01 -3.45653D-01 5.06852D-02 -3.48704D+00 1.66477D+00
59 -2.85209D-01 -2.73021D-01 1.13784D-01 -6.14914D-03 -7.79552D-02 1.92799D-01 1.88176D-01 -1.85910D-01 -3.91288D+00 1.49474D+00
60 -1.85879D-01 -2.51858D-01 -2.97897D-02 -1.40732D-01 -1.81705D-01 -1.22395D+00 -1.15710D-01 -1.31386D+00 -9.83016D+00 5.61987D+00
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 2.75445D+01
22 2.44028D-01 3.28248D+02
23 1.09802D+00 6.74671D+01 7.78759D+01
24 -1.14345D+00 -4.13895D+01 -9.02348D+00 5.83218D+01
25 4.52544D-01 -1.02222D+01 -4.88277D+00 -2.62505D+01 1.04024D+02
26 6.19314D+00 -3.45873D+00 -5.07065D-01 -7.36466D+00 2.31081D+01 7.43603D+01
27 -5.91408D+00 6.15678D-02 5.23389D-01 6.04993D+00 1.06501D+02 5.13019D+01 2.70760D+02
28 1.08409D+00 1.56693D-01 -2.47138D-02 -1.20954D-01 -7.80959D-02 -7.97965D-02 8.01709D-02 2.90666D+01
29 -6.34645D-01 -4.17665D-02 -3.03645D-02 5.23275D-02 -2.03488D-01 1.06115D-01 -4.11463D-03 -1.69793D+00 4.13995D+01
30 4.23317D-01 -8.15302D-02 -7.13983D-02 2.31650D-01 2.92973D-01 1.57511D-01 3.42706D-01 1.01692D+01 6.08900D+00 1.50764D+01
31 -6.21461D-02 -1.85848D-01 9.77448D-01 3.58400D-01 3.52757D-02 4.72287D-02 3.78751D-01 4.02892D+00 -3.29501D+00 2.11664D-02
32 -1.97776D-02 -4.22375D-02 6.43757D-01 2.71204D-01 -2.66683D-01 -7.31121D-03 -6.72033D-01 4.60985D+00 -7.37125D+00 5.34774D-01
33 -1.02473D-01 6.36964D-01 -9.01173D-01 -6.65151D-01 -5.73550D-02 -9.03952D-02 4.76044D-02 1.38519D+00 -2.32381D+00 -4.12362D-01
34 -1.05365D-01 2.40086D-01 2.18428D-01 1.40100D-01 -2.78528D-01 5.04509D-01 -9.11706D-02 -2.54339D+00 -1.23114D-01 -3.36964D+00
35 -5.71487D-02 1.53890D-01 2.10418D-01 4.68795D-03 -2.35208D-01 2.65900D-01 4.18722D-02 -5.60356D+00 -4.94531D-01 -7.82588D+00
36 -2.07763D-01 -1.76127D-01 -1.19420D-01 2.26535D-02 -6.95465D-03 -5.81419D-01 -8.52085D-01 -2.39099D+00 -7.55611D-01 -1.07496D+00
37 -3.60206D-01 3.94324D-01 3.29286D-01 3.66636D-02 -4.48553D-03 -3.04417D-02 -1.59237D-01 -6.62040D+00 2.28934D+00 -2.04235D+00
38 1.17634D+00 1.98696D-01 -8.44730D-01 6.76977D-01 -5.99852D-02 1.21031D-01 -2.04195D-01 1.10717D+00 -1.11350D+01 -1.32593D+00
39 -7.17485D+00 -3.10157D-01 1.43057D+00 -8.05043D-01 1.02525D-01 -1.16715D-01 1.54650D-02 -9.96893D-01 -2.09966D+00 -5.88953D+00
40 -5.98108D+00 -1.17018D-01 8.63195D-02 -1.13662D-01 2.81898D-02 -6.54377D-01 5.22739D-01 1.54556D+00 3.28446D+00 3.69536D+00
41 -1.67086D+00 -3.40597D-01 1.54136D-01 1.48910D-01 2.16689D-02 8.81098D-02 1.08648D+00 -2.47127D-01 -6.73077D+00 -5.63727D+00
42 1.93328D+00 -3.28999D-02 1.33059D-01 3.47757D-01 3.87117D-01 5.38152D-01 8.24563D-01 1.53900D-01 -5.42998D-01 -1.80405D-01
43 8.13598D+00 3.26916D-01 -1.46194D+00 1.02866D+00 2.24592D-01 2.92014D-01 1.43058D-01 -1.60415D+00 4.27253D+00 -4.33978D+00
44 2.94924D+00 1.62195D-01 -2.51584D-01 4.28288D-01 5.81647D-02 2.34352D-01 7.02335D-01 3.22842D+00 -4.72619D+00 4.71641D+00
45 -1.52932D+00 -1.51719D-01 2.79473D-01 2.29316D-01 -1.41142D-01 -2.67208D-01 -4.95411D-01 -9.82234D-01 -9.02105D-01 2.67990D+00
46 -3.18760D-01 -1.22379D-01 -7.79593D-03 -2.34870D-02 -2.07013D-01 -6.56394D-03 2.39814D-01 -6.93960D+00 6.71515D-01 -5.49537D-01
47 -1.20263D-01 1.78826D-01 -1.38525D-01 3.35994D-02 1.13116D-01 -1.36395D-02 -7.36243D-02 9.87847D-01 -1.01632D+01 -1.04047D+00
48 -5.75377D-01 -1.24218D-01 3.96158D-02 -1.78501D-01 7.83406D-02 1.71740D-02 -1.88711D-02 -2.40129D+00 -1.68680D+00 -4.31200D+00
49 1.10722D-01 -3.75294D-02 -4.73757D-02 2.47272D-03 -1.17562D-02 -1.48942D-02 6.73045D-02 -1.94300D+00 3.19731D+00 -1.87238D+00
50 -1.77757D-01 -7.32806D-02 8.48714D-02 2.96135D-02 9.09025D-02 3.30715D-02 5.69807D-02 2.44732D+00 -1.03710D+00 2.04054D+00
51 1.79647D-01 7.17866D-02 -1.01104D-02 2.90256D-02 -1.85633D-02 -1.49747D-01 -1.39048D-01 -2.45858D+00 2.44097D+00 -1.25488D-01
52 -8.19834D-02 -3.02255D-02 -1.25063D-02 -1.79585D-02 2.21010D-02 2.41377D-02 2.22481D-02 -1.13413D+00 -2.68522D+00 -2.41090D+00
53 1.85589D-01 -6.88340D-02 4.37434D-02 2.26996D-02 -8.13612D-02 4.26371D-02 7.03130D-02 -1.79225D+00 -4.07746D-01 -2.44165D+00
54 2.35541D-02 -1.56996D-02 6.47724D-02 7.82450D-02 -9.17473D-02 1.12955D-01 4.44536D-02 -2.50041D+00 -2.84094D+00 -1.67852D+00
55 -3.13778D+00 3.62651D-01 1.20512D-01 1.70745D-01 4.95283D-01 2.50597D-01 -1.87787D-01 1.29975D-01 -5.13260D-02 2.48158D-02
56 -1.94626D+00 6.83079D-02 4.09290D-01 -3.27561D-01 1.76074D-01 -7.80334D-01 1.13051D+00 6.58340D-02 1.18555D-01 1.30803D-02
57 -1.08878D+01 -2.03232D-01 -5.47818D-01 3.72047D-01 1.36543D-01 1.88846D+00 -2.27159D-01 -9.58486D-03 -1.58247D-03 5.78758D-02
58 -3.66826D-01 -6.27398D-01 2.80781D-02 3.76611D-01 4.83640D-01 1.89152D-01 1.35522D+00 1.45801D-01 -8.94274D-02 3.15078D-02
59 -1.14073D+00 5.88359D-01 -1.98693D-01 5.14756D-01 -4.41666D-01 -9.91602D-02 -5.74385D-01 -1.71263D-01 -1.70861D-01 1.23683D-01
60 -3.64189D+00 -3.49488D-02 4.58638D-01 -1.66653D-01 5.22505D-01 7.33693D-01 -9.14190D-01 -9.19200D-02 -5.11498D-02 4.26287D-02
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.97479D+02
32 -1.48642D+02 2.18881D+02
33 8.01456D-01 -6.57361D+00 5.43309D+01
34 -5.49209D+00 1.28805D+00 -1.81581D+01 9.78536D+01
35 7.40363D+00 1.08072D-01 2.08547D+01 -6.94740D+00 5.92108D+01
36 -2.40149D+00 1.63769D+00 9.22311D-01 9.40912D+01 -3.10295D+01 2.95652D+02
37 -7.60802D-01 -1.32952D+00 -4.48579D-01 -1.91875D-01 2.06790D-02 7.94439D-02 3.40701D+01
38 -6.40990D-01 -5.59524D-01 -2.12040D-01 1.56999D-01 3.64424D-01 -1.75061D-01 6.62953D+00 4.37869D+01
39 -2.16067D-01 -1.11984D+00 -5.25506D-02 -2.28942D-02 -3.92008D-02 -6.27708D-01 5.55896D+00 -1.19004D+00 5.55091D+01
40 1.47180D+00 4.28769D-01 4.62474D-01 -1.63298D-01 -3.12544D-01 -5.68020D-01 -1.92966D+01 -1.32600D+01 -1.68175D+01 8.53100D+01
41 -1.24429D+00 -9.94864D-01 -1.94979D-01 1.47583D-01 3.14647D-02 -2.06596D-01 -1.25658D+01 -3.81327D+01 -3.19598D+01 4.49732D+01
42 3.64932D-01 -3.52795D-01 3.92230D-01 -1.14991D-01 -3.19574D-02 -7.38214D-01 -1.71553D+01 -3.44723D+01 -6.29780D+01 6.78482D+01
43 4.31883D-01 -2.07454D-01 2.32223D-02 2.36726D-01 1.12629D-01 -4.39220D-01 -1.34725D+01 -1.66865D+00 1.95053D+00 2.16120D+00
44 6.81074D-02 -3.74148D-01 -8.64424D-03 -2.80939D-01 -1.76757D-01 -8.07238D-01 -2.98435D+00 -3.34894D+01 3.25350D+01 2.64524D+00
45 1.39076D-01 -3.34082D-01 -1.76550D-01 -2.67610D-01 8.42350D-02 2.64913D-01 4.53983D+00 3.50154D+01 -7.26311D+01 1.75694D+00
46 2.86350D-01 1.10164D+00 8.35171D-01 4.32073D-01 1.18843D+00 6.28982D-01 -2.45764D+00 1.38695D+00 -6.83002D-01 7.68016D-01
47 1.00371D-01 -9.64616D-01 -8.76344D-01 -1.80167D-01 -1.65412D+00 -3.75157D-01 8.21041D-01 6.48498D-01 2.42510D+00 1.16650D+00
48 2.41328D-01 3.85083D-01 4.86848D-01 -5.03392D-01 -6.49055D-01 5.04037D-01 -5.36778D-01 2.57544D+00 -2.09337D-02 7.19262D-01
49 -1.19138D+00 -3.19048D-02 -7.53430D-01 -1.91286D-01 5.74345D-02 -3.04907D-03 2.64872D-01 -1.66590D-01 -6.57864D-01 -2.60087D-02
50 -2.51309D-01 8.00901D-01 2.26016D-01 -3.96790D-01 5.35895D-01 -2.84570D-02 -1.17482D-01 2.16593D-01 4.26606D-02 -2.02319D-01
51 -9.17950D-01 8.92019D-02 -6.59206D-01 -2.13189D-01 1.39752D-01 -3.18575D-02 1.41011D-01 -6.07782D-01 -1.26468D-01 -2.13520D-01
52 -1.96055D-02 -1.25203D-02 -8.59905D-02 -2.53064D-01 -8.09591D-01 -1.94033D-02 -2.37643D-01 -1.99998D-01 -6.57897D-02 -1.41886D+00
53 1.51473D-01 2.23691D-01 3.14501D-01 -3.03874D-01 -2.66543D-01 -1.03416D-01 4.93541D-01 -6.22018D-01 -9.74784D-02 -3.13002D-01
54 -1.14493D-01 2.95389D-01 2.14460D-01 -1.64868D-01 -3.63708D-01 9.80276D-02 -4.87152D-02 -5.80097D-01 -2.43614D-02 -7.57511D-01
55 9.71958D-03 -3.99996D-02 -1.88479D-01 -3.23419D-01 1.82112D-01 -4.85522D-01 -1.78119D+00 -1.24296D+00 -3.25795D+00 -1.34102D+00
56 -5.35504D-02 1.36944D-01 9.95218D-02 1.97957D-01 -1.51881D-01 2.78197D-01 7.60836D-03 -7.04723D-01 -8.95710D-01 -8.44622D-01
57 -6.20139D-02 4.10996D-02 4.87365D-02 4.15501D-02 -3.36241D-02 1.88283D-01 -6.07370D-01 -5.69273D-01 -7.70725D-01 -4.58972D-01
58 -4.25921D-01 3.30763D-01 -3.56531D-02 1.80167D-02 -3.23754D-02 4.47361D-01 -2.15935D-01 7.39212D-02 -9.03671D-01 9.60287D-02
59 2.39476D-01 -3.96757D-01 4.18016D-02 -3.44621D-01 5.63815D-02 -8.13959D-02 -1.14967D+00 7.85059D-02 -9.26771D-01 -8.15866D-01
60 -1.14727D-01 1.55255D-01 -2.82663D-02 -7.75847D-02 1.77453D-01 7.84353D-01 -1.45934D-01 -5.53612D-02 -9.94911D-01 -3.21512D-01
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 1.49796D+02
42 1.27961D+02 2.26159D+02
43 5.27316D+00 -7.53856D+00 6.21459D+01
44 1.21846D+01 -1.37958D+01 3.79721D+00 1.31682D+02
45 1.14947D+01 -1.89067D+01 -1.37688D+01 -1.30330D+02 2.62064D+02
46 -8.69825D-01 -2.53872D-01 8.89366D-01 -9.98518D-01 1.64770D-01 3.33789D+01
47 -1.21834D+00 -8.74520D-02 1.16962D+00 -1.15110D+00 -1.38063D-01 -4.91576D+00 6.73965D+01
48 -1.22846D+00 4.40458D-01 4.17498D-02 -1.84597D-01 2.78644D-01 1.02595D+01 7.19646D+00 2.69164D+01
49 7.47390D-03 1.25827D-01 -5.66017D-01 5.76591D-01 1.76895D-01 -1.23503D+01 9.80175D+00 -3.27342D+00 1.16217D+01
50 2.06232D-01 -8.06773D-03 1.88812D-01 -1.09527D-01 -5.97100D-02 9.61891D+00 -2.76701D+01 2.95407D+00 -1.24773D+01 3.37295D+01
51 -2.53205D-01 -2.54784D-01 -4.89930D-02 -5.35224D-02 1.62450D-01 -3.25899D+00 3.89567D+00 -7.90102D+00 5.38517D+00 -3.72234D+00
52 -3.93181D-01 -8.44707D-01 -5.86706D-02 9.25410D-02 -1.33168D-01 -9.86025D+00 -5.68456D+00 -4.53251D+00 2.23201D+00 1.30687D+00
53 8.83366D-01 4.29679D-01 -3.40767D-01 2.10712D-01 9.93707D-03 -5.56850D+00 -2.58889D+01 -8.68988D+00 9.39480D-02 -7.04765D+00
54 5.29469D-01 -2.83560D-01 -6.17015D-03 3.67559D-01 -1.35867D-01 -4.09528D+00 -9.51860D+00 -1.15292D+01 1.88833D-01 -6.17217D-01
55 1.80815D-01 4.74591D-01 5.63902D-01 6.28562D-01 -6.36877D-01 4.70818D-02 -1.68895D-01 -3.42391D-02 -4.36601D-02 5.34297D-02
56 3.90870D-01 4.06203D-01 1.67227D-01 2.63558D-01 -3.52974D-01 3.57520D-02 -3.59258D-01 -4.26120D-02 -6.44936D-02 1.70071D-01
57 2.69417D-01 7.74761D-01 2.07853D-01 3.37746D-02 5.47138D-01 -8.56785D-04 -1.58380D-01 -1.36229D-02 5.88413D-03 4.51642D-02
58 6.97355D-01 1.08239D+00 -4.42160D-01 4.61924D-01 -8.00885D-01 -1.48001D-01 -2.56171D-01 -1.12798D-01 4.11693D-02 -3.20311D-02
59 -6.39286D-01 -5.05163D-01 -1.95612D-01 -9.74253D-02 1.98316D-01 -1.05835D-01 7.45104D-01 1.28569D-01 1.26625D-01 -2.44697D-01
60 -1.24544D-01 3.83215D-01 2.94309D-01 5.24239D-02 3.76835D-01 -1.99797D-01 2.89673D-01 -9.51897D-02 4.22143D-02 -7.60722D-02
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 5.94917D+00
52 6.46136D-01 8.88581D+00
53 -1.89429D+00 6.69309D+00 3.15139D+01
54 1.97970D+00 6.73606D+00 1.20848D+01 1.04006D+01
55 -4.06542D-04 -8.89003D-02 1.15583D-01 -1.33003D-02 2.73893D+01
56 -1.49587D-02 1.46399D-02 1.68859D-01 5.33092D-02 -1.51402D+01 1.69370D+01
57 9.09683D-04 -8.91829D-03 1.04859D-01 3.27812D-02 6.10178D+00 1.97705D+00 1.49978D+01
58 4.77684D-02 6.20227D-02 1.62370D-01 1.14220D-02 -7.86126D+01 5.89684D+01 -7.31997D+00 3.26607D+02
59 7.81479D-02 -1.24317D-01 -2.93755D-01 -1.72740D-01 6.50851D+01 -5.19934D+01 9.25502D-01 -2.40007D+02 2.01773D+02
60 7.90487D-02 9.79197D-04 1.66832D-02 -1.52136D-02 2.60739D+00 -6.70072D+00 -7.79583D+00 3.15392D+01 4.50081D+00 5.30339D+01
center of mass
--------------
x = 0.07062836 y = -0.07397673 z = 0.00736355
moments of inertia (a.u.)
------------------
1928.097911832035 -632.270612267840 -391.328462947994
-632.270612267840 2320.741979612969 -119.855311481690
-391.328462947994 -119.855311481690 3452.507428460506
Rotational Constants
--------------------
A= 0.043321 cm-1 ( 0.062328 K)
B= 0.021783 cm-1 ( 0.031341 K)
C= 0.016967 cm-1 ( 0.024411 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 90.426 kcal/mol ( 0.144104 au)
Thermal correction to Energy = 97.498 kcal/mol ( 0.155372 au)
Thermal correction to Enthalpy = 98.090 kcal/mol ( 0.156316 au)
Total Entropy = 106.913 cal/mol-K
- Translational = 41.660 cal/mol-K (mol. weight = 193.0447)
- Rotational = 30.975 cal/mol-K (symmetry # = 1)
- Vibrational = 34.279 cal/mol-K
Cv (constant volume heat capacity) = 41.555 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 35.596 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 -0.00131 -0.06010 -0.02509 -0.01150 0.00059 0.03980
2 0.06394 0.02474 -0.00010 0.01032 0.00220 0.02876
3 -0.00187 0.02797 -0.06391 -0.01128 -0.03875 -0.00116
4 -0.02447 -0.05615 -0.01861 -0.01601 0.00254 0.06764
5 0.08009 0.01923 0.00796 0.00415 -0.00369 0.01033
6 -0.00101 0.03614 -0.10210 0.01698 -0.02513 -0.00515
7 -0.02718 -0.06537 -0.02139 0.00322 -0.01165 0.06808
8 0.10178 0.03152 -0.01482 0.00056 0.01900 -0.01405
9 0.00050 0.02351 -0.11354 0.04967 -0.04348 -0.01140
10 -0.04089 -0.04417 -0.01067 -0.03793 0.01760 0.09005
11 0.07055 0.00293 0.03660 0.00313 -0.03063 0.02084
12 -0.00188 0.05640 -0.12195 0.00593 0.00577 -0.00184
13 0.00389 -0.04556 -0.02091 -0.04197 0.02313 0.03804
14 0.04144 0.00620 0.03344 0.01267 -0.03035 0.05394
15 -0.00341 0.03864 -0.04777 -0.04591 -0.02349 0.00527
16 0.02355 -0.06755 -0.03321 -0.00013 -0.00629 0.00899
17 0.07819 0.03655 -0.02146 0.00885 0.02293 0.01282
18 -0.00056 -0.00336 -0.03221 0.00469 -0.08656 -0.00609
19 0.04686 -0.05343 -0.03313 -0.03250 0.01869 -0.01378
20 0.07646 0.02127 0.00477 0.00573 -0.00112 0.01449
21 -0.00040 -0.02338 0.00490 -0.00335 -0.11777 -0.00627
22 0.01803 -0.07031 -0.03302 0.00635 -0.01133 0.01455
23 0.09963 0.04083 -0.03055 0.00342 0.03312 -0.01143
24 0.00089 -0.01384 -0.04678 0.03730 -0.10159 -0.01218
25 0.03001 -0.08159 -0.03974 0.02753 -0.02611 -0.00254
26 0.06847 0.05332 -0.04927 0.01577 0.04739 0.02418
27 -0.00117 -0.00092 -0.02204 -0.01024 -0.08332 -0.00348
28 0.03048 -0.04989 -0.02828 -0.03722 0.02119 0.00613
29 0.02893 0.01266 0.02344 0.01797 -0.02237 0.06827
30 -0.00397 0.02490 -0.00556 -0.06957 -0.04555 0.00809
31 -0.01240 -0.04682 -0.01784 -0.03688 0.01848 0.05645
32 0.02605 0.00546 0.03598 0.01712 -0.03405 0.07140
33 -0.00469 0.06400 -0.06778 -0.06496 0.01498 0.01025
34 0.00493 -0.03028 -0.01557 -0.07328 0.04605 0.04128
35 0.04983 -0.01155 0.06304 0.00591 -0.05656 0.04407
36 -0.00280 0.03056 -0.04627 -0.03455 -0.03557 0.00282
37 0.05478 -0.04963 -0.03347 -0.04147 0.02570 -0.02180
38 0.04775 0.01546 0.01709 0.01298 -0.01490 0.04696
39 -0.00234 -0.00980 0.02519 -0.04714 -0.09835 0.00186
40 0.06871 -0.06125 -0.04074 -0.01990 0.01075 -0.04123
41 0.04059 0.03006 -0.00724 0.01861 0.00662 0.05537
42 -0.00268 -0.01589 0.04607 -0.06000 -0.10820 0.00350
43 0.06542 -0.03509 -0.03047 -0.07275 0.04915 -0.02983
44 0.04705 -0.00124 0.04567 0.00921 -0.04099 0.04743
45 -0.00227 -0.01960 0.04331 -0.05104 -0.11362 0.00176
46 0.03047 -0.06416 -0.03348 -0.00809 -0.00007 0.00199
47 0.00711 0.02842 -0.00165 0.02829 -0.00147 0.09334
48 -0.00552 0.04171 -0.00164 -0.10083 -0.02070 0.01443
49 0.00815 -0.06851 -0.03022 0.00421 -0.01034 0.02646
50 -0.00357 0.03123 -0.00555 0.03217 0.00113 0.10551
51 -0.00655 0.06912 -0.03235 -0.11158 0.02125 0.01822
52 0.05318 -0.07037 -0.04068 0.00108 -0.00546 -0.02598
53 -0.00008 0.03719 -0.01601 0.03254 0.01097 0.10167
54 -0.00576 0.02764 0.03305 -0.11581 -0.04296 0.01582
55 0.03834 -0.03475 -0.02446 -0.06930 0.04507 0.00147
56 0.08917 -0.00103 0.04180 -0.00341 -0.03370 -0.00037
57 0.00039 -0.02653 -0.00846 0.01618 -0.12194 -0.00968
58 0.05046 -0.03331 -0.02657 -0.07409 0.04926 -0.01208
59 0.10500 -0.00080 0.04008 -0.00812 -0.03072 -0.01833
60 0.00166 -0.04859 0.00528 0.03673 -0.15528 -0.01467
7 8 9 10 11 12
P.Frequency 36.72 45.92 87.21 108.02 169.17 222.89
1 -0.00812 -0.04874 -0.01032 -0.00682 -0.03172 0.01723
2 -0.03087 0.00801 -0.00155 0.00910 -0.01483 -0.03079
3 0.04999 -0.00475 -0.00263 -0.01287 -0.03500 -0.08739
4 -0.04746 -0.00472 0.01570 0.01331 -0.01366 -0.02658
5 0.00990 -0.02152 -0.01196 -0.00681 -0.03216 -0.02820
6 -0.03275 0.01874 -0.01539 0.00291 -0.00742 -0.01689
7 -0.08515 -0.00764 -0.01518 -0.05182 0.01858 -0.02057
8 0.04041 -0.03949 -0.00794 0.05410 -0.06437 0.06205
9 -0.09095 0.01230 -0.06703 -0.09129 0.03774 0.02667
10 -0.03568 0.02349 0.06488 0.09068 -0.03052 -0.09095
11 0.01781 -0.03100 -0.02738 -0.08495 -0.01728 -0.11153
12 -0.02955 0.04109 0.02424 0.11069 -0.03224 0.02324
13 0.02129 -0.02592 -0.00996 -0.00106 0.02440 0.02829
14 -0.04439 0.01293 0.00817 -0.00492 -0.05077 0.01235
15 0.07503 0.02448 0.00606 -0.01075 0.02479 -0.06590
16 0.00682 -0.09718 -0.01405 0.01142 -0.01981 0.04820
17 -0.01452 -0.00170 -0.01101 0.00972 -0.00368 -0.05850
18 0.03388 -0.04054 0.00931 0.00504 -0.03808 -0.01758
19 -0.00249 -0.02242 -0.00714 0.00585 0.01922 0.01612
20 -0.02812 0.00966 0.00445 0.01864 0.01808 -0.02122
21 0.01108 -0.01275 0.03025 0.01830 -0.00128 0.03071
22 0.00845 -0.11119 -0.01637 0.01151 -0.02993 0.05441
23 -0.00485 -0.00280 -0.00979 0.01942 0.01668 -0.06321
24 0.05795 -0.13311 -0.00226 0.02072 -0.06622 0.00671
25 0.02569 -0.17705 -0.01992 0.03313 -0.03810 0.07740
26 0.00242 -0.01926 -0.02618 -0.00431 -0.03269 -0.09555
27 0.02005 0.00132 0.01653 -0.00112 -0.02183 -0.02132
28 -0.00288 -0.02737 -0.01014 0.00152 0.01157 0.00910
29 -0.02461 0.00172 0.00433 -0.00412 -0.04342 0.02116
30 0.04377 0.05617 0.00625 -0.01919 0.02514 -0.01333
31 0.03289 -0.03113 -0.00910 -0.00589 0.02013 0.04418
32 -0.03243 0.00904 0.01016 -0.00911 -0.05605 0.02595
33 0.12603 0.03573 0.00395 -0.00391 0.09068 -0.07907
34 0.04600 -0.00290 -0.00995 -0.00198 0.08878 0.04428
35 -0.09079 0.02156 0.01147 -0.01207 -0.07769 0.04659
36 0.06034 0.01767 0.00630 -0.01253 -0.00570 -0.06740
37 -0.00434 -0.01077 -0.00755 0.00690 0.03053 -0.00075
38 -0.02597 0.00971 0.00721 -0.00140 -0.02964 0.01271
39 0.00444 0.10153 0.02578 -0.03069 -0.05518 0.05786
40 -0.01018 -0.05532 0.00192 0.03572 0.05998 -0.01011
41 0.00017 -0.07038 -0.00132 0.02515 0.03569 -0.04549
42 -0.01250 0.17818 0.03021 -0.06308 -0.11538 0.10386
43 -0.00435 0.05152 -0.01653 -0.01552 0.01862 0.00042
44 -0.05188 0.09606 0.02093 -0.03684 -0.10837 0.08279
45 -0.01231 0.15966 0.03340 -0.05406 -0.10675 0.10260
46 0.03868 0.02709 0.00173 -0.00437 0.01959 -0.00285
47 0.03453 0.00040 -0.00088 -0.00998 0.00973 0.03196
48 -0.00787 -0.02211 -0.01086 -0.00792 0.02125 0.00502
49 0.09030 0.06172 -0.09413 0.03336 0.05665 -0.00303
50 0.05771 0.00588 -0.02513 -0.00268 0.03165 0.04003
51 -0.01094 -0.07455 0.09676 -0.06237 0.04457 0.03596
52 0.02270 0.03947 0.10157 -0.04529 -0.00749 -0.01964
53 0.05712 -0.00272 0.02510 -0.02710 0.03355 0.04460
54 -0.04177 -0.02011 -0.12901 0.05162 -0.00930 -0.00547
55 0.00355 0.06565 -0.01883 -0.04903 -0.07317 0.05114
56 -0.05947 0.04713 0.03453 0.04946 0.13640 0.01777
57 0.01659 -0.06339 0.02875 0.03716 0.01614 0.00633
58 -0.00426 0.07886 -0.02093 -0.04356 -0.03654 0.02458
59 -0.07047 0.06111 0.03359 0.05967 0.18976 -0.01607
60 0.00420 -0.10665 0.05063 0.08096 0.09992 0.02092
13 14 15 16 17 18
P.Frequency 281.92 299.81 338.20 367.34 395.52 414.21
1 -0.07704 0.08739 -0.00313 0.01191 -0.02574 -0.02075
2 0.06274 -0.03875 -0.02934 -0.03389 0.01093 0.00984
3 -0.12959 0.05505 0.02660 0.04568 0.02313 -0.00677
4 -0.01226 0.02259 -0.02494 -0.02272 -0.02340 -0.01648
5 0.01991 -0.00020 -0.04733 -0.04127 -0.01008 -0.01224
6 -0.02422 0.00880 -0.00516 0.00328 0.00711 -0.00612
7 0.01445 0.00919 -0.02309 -0.02751 -0.03342 -0.01111
8 0.00229 0.07736 -0.06921 -0.05758 -0.04159 -0.02671
9 0.02460 0.00506 -0.01021 -0.02147 -0.01305 0.00420
10 0.00352 -0.03636 -0.01965 -0.02752 -0.01339 -0.02160
11 -0.02194 -0.01544 -0.04016 -0.03637 -0.00167 -0.01769
12 0.01191 -0.00154 -0.00418 -0.00276 0.00889 -0.00117
13 0.01426 0.03017 -0.02800 -0.03594 -0.05536 0.08906
14 0.03112 0.03262 0.03441 0.04345 0.05483 -0.04632
15 -0.02144 0.00244 0.01699 -0.00317 -0.04327 0.07744
16 -0.01055 -0.01544 0.06061 0.01610 -0.07993 -0.02406
17 0.02077 -0.03267 0.01483 0.00673 -0.00282 -0.00593
18 -0.00654 -0.04878 0.01612 0.00315 -0.00779 -0.00255
19 -0.03204 -0.04535 0.01282 0.03188 0.02939 -0.01140
20 0.02293 -0.04902 0.02521 0.00161 -0.01222 0.00641
21 -0.00363 -0.05645 -0.01014 -0.01016 0.00725 0.01510
22 -0.00694 -0.00379 0.06934 0.00720 -0.11001 -0.02984
23 0.03536 -0.09099 0.04152 0.03815 0.01748 -0.00486
24 0.04219 -0.08953 0.12604 -0.00227 -0.15561 -0.03278
25 0.05821 -0.08359 0.14329 0.01922 -0.20691 -0.05015
26 -0.02539 0.02768 0.04537 0.01611 -0.04351 -0.02096
27 -0.02687 -0.03250 -0.03052 -0.00219 0.06343 0.01464
28 -0.00665 0.01053 -0.03818 0.00767 0.08260 0.03976
29 0.00806 0.02723 0.02935 0.03591 0.02407 0.06219
30 0.07565 0.03721 0.06856 0.00239 -0.10325 -0.09940
31 -0.00877 0.04467 -0.01386 -0.03650 -0.10999 0.13405
32 0.00704 0.04527 0.04647 0.04285 0.00140 0.00351
33 0.04097 -0.08777 -0.04952 -0.11445 -0.16098 0.31783
34 0.11689 -0.03192 -0.05797 -0.10671 -0.14311 0.20650
35 0.05700 0.08787 0.09404 0.12148 0.13557 -0.27267
36 -0.06130 0.03154 0.03488 0.03434 0.00094 0.00768
37 -0.00925 -0.04391 0.00335 0.02970 0.03166 -0.02501
38 0.00855 -0.00059 0.05134 0.03010 -0.00745 0.02822
39 -0.02450 0.00099 -0.05469 -0.03226 -0.01587 -0.00494
40 -0.02080 -0.10395 0.01967 0.02970 0.03962 -0.00533
41 0.08442 0.00612 0.15420 0.07245 -0.02527 -0.00999
42 -0.07357 0.02415 -0.13603 -0.06227 -0.00555 0.01640
43 -0.00733 -0.01839 -0.02623 0.00997 -0.01530 -0.07101
44 -0.07257 0.00589 -0.06915 -0.00651 0.02823 0.08075
45 -0.07795 0.00559 -0.13370 -0.05705 0.00449 0.02897
46 0.03353 0.03147 -0.00809 0.00743 0.05493 0.01006
47 -0.00315 0.00043 0.02117 0.02832 0.00925 0.04096
48 0.03561 0.02386 0.01457 0.00733 0.01159 -0.01937
49 0.03174 0.00422 -0.02903 -0.02399 0.04737 -0.07306
50 -0.01214 -0.02006 -0.00127 0.01318 0.01934 0.00027
51 0.00210 -0.00838 -0.03943 -0.01727 0.05144 -0.04523
52 0.08079 0.08002 0.04722 0.03428 0.02477 0.05845
53 -0.01283 -0.02069 -0.00073 0.01214 0.00691 -0.01765
54 0.02352 0.03331 0.02486 0.03018 0.03193 0.05856
55 -0.05202 -0.10827 0.05940 -0.01636 -0.00517 0.00528
56 -0.10047 0.02612 0.03966 -0.03387 -0.02773 0.00130
57 0.03113 -0.04814 -0.03740 0.02529 0.02376 0.01038
58 0.00150 -0.12453 -0.26115 0.42694 -0.17688 -0.00964
59 -0.03782 0.01325 -0.35870 0.51589 -0.23923 -0.01853
60 -0.05724 0.04958 0.18696 -0.30749 0.16887 0.00931
19 20 21 22 23 24
P.Frequency 419.68 503.57 547.33 609.39 641.52 677.59
1 -0.02526 -0.02466 0.04107 0.06188 0.05494 0.03048
2 0.01281 0.00309 0.00881 -0.00680 -0.01484 0.06420
3 -0.00440 -0.02103 0.04282 -0.00910 0.00239 0.01213
4 -0.03434 -0.01050 0.03051 -0.04643 0.00082 0.00250
5 -0.00949 0.02322 -0.02643 0.01254 -0.00159 0.02218
6 0.00299 0.01870 -0.02873 0.04486 0.02386 -0.00300
7 -0.02979 -0.01973 0.04492 -0.08069 -0.01642 0.00069
8 -0.06568 0.00816 0.00840 -0.07439 -0.01796 -0.05320
9 -0.00826 0.01162 -0.02120 -0.00574 -0.01308 -0.03352
10 0.01083 0.02779 -0.04603 0.00026 0.00026 -0.05333
11 0.01022 0.05019 -0.07971 0.06981 0.02190 -0.02600
12 0.01466 0.01963 -0.03117 0.05142 0.00759 0.02282
13 -0.00715 -0.01608 -0.00072 0.09712 -0.00320 0.09256
14 -0.00399 0.00298 0.00511 0.02117 -0.10146 0.05428
15 -0.00704 -0.03236 0.01562 -0.05466 -0.09002 -0.01882
16 0.08854 0.00330 -0.02677 0.03163 0.01115 -0.03689
17 0.04492 -0.07824 0.06114 -0.03701 0.04221 0.04004
18 0.02331 0.05396 0.02235 -0.06222 -0.03458 0.06429
19 -0.02590 -0.07142 -0.08645 -0.01113 -0.05699 -0.04029
20 0.00042 -0.05476 0.10468 0.02921 0.09882 0.00002
21 -0.06506 0.04744 0.04039 0.01602 0.03012 0.01690
22 0.12686 0.03063 -0.01060 0.02243 0.02419 -0.01577
23 0.05309 -0.11442 0.01581 -0.08479 -0.02195 -0.02242
24 0.29473 0.17720 0.03348 -0.19352 -0.07026 0.10864
25 0.31142 0.09846 -0.01945 -0.10841 -0.02489 -0.01409
26 0.14228 -0.03678 0.07560 -0.05488 0.03100 0.09376
27 -0.10543 0.00096 0.01318 0.00796 -0.01793 0.04204
28 0.02864 0.00307 -0.01488 -0.01154 -0.03934 0.08814
29 0.00525 0.00438 0.01026 0.02754 -0.06379 -0.01460
30 -0.05100 -0.04813 -0.04284 0.02645 -0.01146 0.03643
31 -0.01473 -0.03434 0.02834 0.15740 -0.01508 0.02046
32 -0.00987 -0.01632 0.02952 0.07848 -0.11262 -0.01199
33 0.00715 -0.04880 0.04103 -0.00263 -0.16421 -0.06865
34 -0.00540 -0.03590 -0.01407 0.11554 -0.05724 0.08496
35 -0.02341 0.01282 -0.06019 -0.02016 -0.03063 0.15833
36 -0.00825 -0.02474 0.01430 -0.06400 -0.06075 -0.00281
37 -0.01929 -0.08346 -0.05389 -0.02409 0.01084 0.01284
38 0.01279 -0.04312 0.04901 0.06905 -0.06755 -0.10591
39 0.06464 -0.04444 -0.01190 -0.00455 0.01139 0.01493
40 -0.09619 -0.01229 0.00236 -0.01695 0.05627 0.00283
41 -0.15166 0.07470 0.07660 0.10461 -0.14528 -0.05206
42 0.21787 -0.16068 -0.05825 -0.03544 0.05169 -0.02386
43 0.08516 -0.20602 -0.08546 -0.03335 0.05904 0.00984
44 0.19668 -0.16704 -0.00748 0.01303 0.00359 -0.15858
45 0.18742 -0.12611 -0.04655 -0.04057 0.05965 -0.01684
46 0.02780 0.02289 0.01254 -0.00199 -0.01503 0.01549
47 -0.01402 0.00367 -0.04920 -0.03577 0.04419 0.00519
48 0.00213 0.01958 0.00273 -0.00779 0.02601 0.00524
49 0.03932 0.02968 0.07470 0.03457 -0.02728 -0.04606
50 -0.00014 0.00959 -0.01727 -0.02535 0.05030 -0.03811
51 0.04041 0.02243 0.05424 0.02186 -0.01709 -0.04342
52 0.00126 0.04421 -0.01706 -0.03399 0.07285 -0.04130
53 -0.00857 -0.01094 -0.04060 -0.02254 0.01882 0.04685
54 0.00662 0.02362 -0.02647 -0.03590 0.05071 -0.02391
55 -0.06525 0.06359 0.02419 0.00050 0.00441 -0.00049
56 0.01296 0.05772 -0.00666 -0.01247 -0.01148 0.01155
57 -0.04957 -0.05505 0.00143 0.01959 0.01212 -0.02704
58 -0.05040 0.11544 0.02577 0.00462 -0.03064 -0.01238
59 0.03601 0.11950 -0.01511 -0.01050 -0.06409 -0.00386
60 -0.01579 -0.12905 -0.13939 -0.01735 -0.07423 -0.03064
25 26 27 28 29 30
P.Frequency 768.17 773.22 786.31 828.64 857.97 885.07
1 -0.00718 -0.02083 -0.03477 0.01069 -0.01073 -0.00500
2 -0.03951 0.01033 -0.02282 0.03619 -0.06729 -0.03492
3 0.01025 -0.03253 -0.03074 -0.00452 0.02065 0.00591
4 -0.05452 0.08833 0.05118 0.02279 -0.04936 -0.00811
5 0.00908 -0.07253 -0.09869 0.03562 -0.05342 0.02962
6 -0.05791 0.11969 0.09399 0.00519 -0.03060 -0.02301
7 -0.00144 -0.02524 -0.04270 0.02267 -0.05134 0.00674
8 0.01914 0.01627 0.04361 -0.02443 0.03731 -0.00091
9 0.04850 -0.04432 -0.00053 -0.03477 0.07218 0.00788
10 0.04980 -0.03434 0.01275 -0.04411 0.07821 0.01166
11 0.00209 0.01967 0.02939 -0.00169 -0.00891 -0.01100
12 -0.00005 -0.03516 -0.04846 0.02960 -0.04931 -0.00045
13 -0.01598 0.00932 -0.00146 -0.01782 0.08476 0.01416
14 -0.00992 -0.01626 0.01564 0.02488 0.05504 -0.10277
15 0.04387 -0.03877 0.03248 0.00198 -0.05753 -0.08785
16 0.01787 -0.02587 0.00404 0.01242 -0.05999 -0.03695
17 -0.06273 0.02945 -0.04669 -0.07700 0.05477 0.02952
18 -0.02662 0.03259 -0.00397 0.07730 0.06726 0.10884
19 -0.05540 0.00703 -0.03129 0.01934 0.00836 0.04638
20 0.07899 -0.01818 0.06247 0.02538 0.00756 -0.01710
21 0.04401 -0.01247 0.03034 0.05100 0.00333 0.01446
22 0.02766 -0.02839 0.00798 0.00073 -0.06490 -0.06600
23 -0.07708 0.04589 -0.02758 -0.10517 0.10307 0.06024
24 -0.00255 0.04911 0.04354 -0.02431 0.10491 -0.01844
25 0.03068 0.01588 0.05476 -0.07265 -0.01026 -0.10231
26 -0.08792 0.03620 -0.07006 -0.12688 0.05925 -0.03534
27 -0.02630 0.01023 -0.02055 0.13521 0.04034 0.15345
28 0.04264 -0.01979 0.05666 -0.04649 -0.02255 0.01485
29 -0.01459 -0.01003 0.01700 0.00311 0.01566 -0.00958
30 0.02406 0.04187 -0.02830 -0.00092 0.00308 0.01243
31 -0.05491 0.00919 -0.01750 0.02488 0.16868 -0.00481
32 -0.04570 -0.01805 0.00334 0.06524 0.13736 -0.12356
33 -0.06957 -0.00265 0.00664 0.11723 -0.01795 -0.08561
34 -0.07126 0.03332 0.01032 0.02820 0.09532 -0.00727
35 0.08589 -0.02458 0.04520 -0.07805 0.02573 -0.09836
36 0.07797 -0.04991 0.03241 -0.02776 -0.05940 -0.07732
37 0.04124 -0.01232 0.05140 0.10244 0.03458 -0.02273
38 0.02033 0.02256 0.01588 0.00472 -0.04486 0.11970
39 0.00750 0.00235 0.00192 -0.00187 -0.00216 0.00858
40 0.05576 -0.02399 0.06294 0.14907 0.04406 -0.01435
41 0.04015 0.04530 0.00938 -0.01953 -0.05068 0.13822
42 -0.01529 -0.00961 0.00048 0.00219 -0.00091 -0.00710
43 0.04350 -0.02092 0.06126 0.10591 0.03161 -0.05325
44 -0.02427 -0.01157 0.02340 0.03389 -0.02814 0.08647
45 -0.01949 -0.02017 0.00778 0.01364 0.00737 -0.01294
46 0.10705 0.08375 -0.03663 -0.04251 -0.03504 0.02211
47 0.02425 0.02606 -0.02096 0.00154 -0.00132 -0.00455
48 -0.09416 -0.12099 0.10127 -0.03181 -0.02857 0.04832
49 -0.04079 -0.02224 0.00633 0.00922 0.00652 0.00026
50 -0.03530 0.00029 -0.03241 0.05631 0.04323 -0.05201
51 0.01491 0.04252 -0.04584 0.02093 0.01697 -0.02115
52 -0.04574 -0.01966 -0.00790 0.01711 0.00955 -0.00233
53 0.02568 -0.01499 0.04221 -0.05269 -0.04878 0.06334
54 0.02798 0.04153 -0.03908 0.00469 -0.00391 0.00199
55 -0.02243 0.00266 -0.02280 -0.05831 -0.00812 -0.02812
56 -0.01435 0.00340 -0.01366 -0.01768 -0.00098 -0.00665
57 -0.03573 0.00263 -0.03492 -0.10767 -0.01819 -0.06054
58 -0.03582 0.00267 -0.03219 -0.04093 -0.00458 0.00095
59 -0.03347 0.00412 -0.02529 0.01794 0.00586 0.04163
60 -0.09742 0.01590 -0.06746 -0.01702 -0.00017 0.03519
31 32 33 34 35 36
P.Frequency 937.49 961.33 969.53 1033.52 1121.05 1137.55
1 0.01441 -0.02695 -0.00913 0.06553 0.03278 -0.01087
2 -0.01344 -0.03427 -0.06012 0.10744 0.05902 0.07413
3 0.01268 0.00320 0.02039 0.01261 -0.03773 0.09402
4 0.00047 0.01560 0.01495 -0.03299 -0.00358 -0.01542
5 0.00459 0.03337 0.04256 -0.04926 -0.00719 -0.02801
6 -0.00286 -0.00083 0.00176 -0.01451 -0.00301 -0.00271
7 0.00079 0.01674 0.02928 -0.04254 -0.03101 0.00809
8 -0.00081 -0.00340 -0.00735 0.00827 -0.00639 0.01178
9 -0.00068 -0.01097 -0.02047 0.03261 0.01636 0.00166
10 -0.00116 -0.01493 -0.02290 0.03454 0.01082 0.00602
11 0.00081 0.00455 0.01620 -0.02464 -0.01108 -0.01185
12 0.00374 0.01755 0.03242 -0.04127 -0.01674 -0.01602
13 -0.04017 0.04700 -0.00433 -0.07514 0.04645 0.01581
14 0.06151 0.00378 -0.02448 -0.02396 -0.03006 0.03270
15 -0.03950 -0.00355 -0.04568 -0.04293 0.07108 -0.07002
16 -0.00191 -0.04861 -0.09556 0.01610 -0.02212 -0.03573
17 -0.00115 -0.08282 0.00396 -0.02124 0.05321 -0.06132
18 0.00023 0.07623 -0.07080 0.03317 -0.02655 -0.07527
19 -0.00057 -0.05958 -0.04844 -0.06680 -0.03410 0.04901
20 -0.00132 0.02693 -0.04371 -0.04087 -0.09338 0.00895
21 -0.00179 -0.09465 0.00498 -0.05333 0.07091 0.07019
22 -0.00037 -0.04088 -0.03126 0.06512 0.03180 -0.03549
23 -0.00199 -0.09949 -0.01518 -0.25658 -0.11941 0.09942
24 0.01031 0.11588 0.32703 -0.02576 0.05416 0.21034
25 0.00460 0.01358 0.24518 -0.14671 -0.02536 0.14927
26 0.00454 -0.07104 0.09959 0.14736 0.17132 -0.01768
27 -0.00451 0.03681 -0.25836 0.06958 -0.04889 -0.16763
28 -0.12024 -0.00202 0.01561 0.03848 -0.06982 0.02276
29 0.02712 -0.02156 0.02631 0.00286 -0.01010 -0.05357
30 -0.02813 0.01212 -0.00228 0.02336 -0.01700 0.03711
31 0.11949 0.01457 0.05355 -0.09666 0.02731 -0.14880
32 0.21596 -0.02874 0.03130 -0.03991 -0.05722 -0.11348
33 0.22937 -0.08811 0.04178 0.20244 -0.24647 0.17778
34 0.06096 -0.01405 0.00765 0.08680 -0.09249 0.14091
35 -0.26108 0.08354 -0.10932 -0.16532 0.18987 -0.02108
36 -0.11883 0.03084 -0.05731 -0.12271 0.14720 -0.12215
37 0.04240 0.02786 0.10744 0.06306 0.06153 -0.04579
38 -0.06491 0.04537 0.04548 0.03456 0.04741 0.02876
39 -0.03241 -0.10235 0.05899 0.01702 -0.05786 -0.06517
40 0.02732 -0.09069 0.16494 -0.01354 0.21512 -0.00784
41 -0.12518 -0.18970 0.20449 0.10766 -0.14392 -0.16343
42 0.01936 0.11554 -0.08415 -0.01160 0.02637 0.06255
43 0.03595 0.25536 -0.01521 0.09457 -0.09086 -0.05145
44 0.06779 0.27668 -0.13428 -0.07065 0.26057 0.22318
45 0.04408 0.05092 -0.06123 -0.04647 0.06405 0.05691
46 0.09727 -0.00628 -0.01385 -0.01619 0.01224 -0.01388
47 -0.00013 0.00071 -0.00248 -0.00022 -0.00268 -0.00134
48 0.04644 0.00172 0.00189 -0.00628 0.00856 -0.00633
49 0.00259 0.00197 -0.00088 -0.00179 0.00683 -0.00156
50 -0.08299 0.00186 0.01141 0.00660 -0.01422 0.00324
51 -0.00379 -0.00101 -0.00129 -0.00207 0.00309 -0.00233
52 -0.01556 0.00294 -0.00244 0.00353 -0.00254 0.00812
53 0.07584 -0.00350 -0.00567 0.00285 0.00745 0.00723
54 0.01437 0.00022 -0.00627 0.00116 0.00183 0.00673
55 0.00499 0.03476 0.00158 0.01419 0.00121 -0.00336
56 0.00231 0.02568 -0.00322 0.01524 -0.00117 -0.01257
57 0.00537 0.07358 0.02188 0.03464 -0.01531 -0.01709
58 0.00131 -0.00770 -0.02081 0.00305 0.01338 0.02199
59 -0.00271 -0.04209 -0.03411 -0.00503 0.01703 0.02366
60 0.00611 -0.07820 -0.01167 -0.01956 0.03142 0.04580
37 38 39 40 41 42
P.Frequency 1173.91 1207.64 1226.02 1282.32 1299.91 1310.24
1 -0.02693 -0.13261 -0.04161 0.01058 0.00089 0.03532
2 0.08150 -0.00393 0.06083 0.01667 0.03481 0.00668
3 0.03767 0.07347 0.03952 0.00311 -0.00883 0.00687
4 0.00225 -0.00741 -0.00562 0.05374 -0.02116 0.02026
5 -0.00557 -0.00117 0.00097 0.09228 -0.04429 0.04744
6 -0.00136 0.01349 0.00692 0.02605 -0.01489 0.01726
7 -0.01209 0.04603 0.00501 -0.07035 0.02080 -0.03721
8 0.00363 0.01572 0.00471 -0.02429 0.00759 -0.01442
9 0.01083 -0.01962 0.00003 0.03200 -0.00873 0.01592
10 0.00673 -0.00464 0.00500 0.01906 -0.00770 0.01160
11 -0.02084 -0.01147 -0.01837 -0.05773 0.02093 -0.02841
12 -0.02331 -0.00726 -0.01933 -0.05643 0.02032 -0.02913
13 0.08104 0.06082 0.02847 0.01544 -0.01184 0.00577
14 0.00777 0.02524 -0.10352 0.03905 -0.01144 -0.00137
15 0.00568 -0.05329 -0.03514 0.00317 0.00879 0.00541
16 -0.01794 0.11472 0.00426 -0.00032 -0.01239 0.00916
17 -0.08225 0.00362 -0.03281 0.01546 0.00419 -0.00091
18 0.00270 -0.02437 -0.01833 -0.02155 -0.01157 0.00511
19 0.05233 -0.08002 0.01581 -0.01424 -0.00555 -0.03084
20 0.04919 -0.05733 0.01736 -0.02459 -0.01864 -0.02858
21 -0.08200 0.01949 0.01052 0.03281 0.04224 -0.02107
22 0.00874 0.03799 -0.00036 -0.02648 -0.02311 -0.10102
23 -0.12384 0.16769 0.01288 0.10935 0.07600 0.38153
24 0.11936 -0.24813 0.03841 -0.02740 0.04217 -0.09183
25 0.02283 -0.21152 0.02337 0.12028 0.01651 0.14648
26 0.02053 0.15844 -0.04261 -0.22460 -0.02567 -0.35236
27 -0.03795 0.09766 -0.02127 -0.02061 -0.01644 0.02130
28 -0.07908 -0.00630 -0.01027 0.00441 0.02221 -0.01391
29 -0.04935 -0.02594 0.16649 -0.05749 -0.04259 0.04364
30 -0.05572 -0.00788 0.04116 -0.00998 -0.01418 -0.00374
31 0.06383 0.01733 0.05827 0.02921 0.35885 -0.17945
32 -0.01408 -0.00908 -0.07820 0.04492 0.33218 -0.16950
33 -0.17095 -0.00579 -0.16319 -0.02107 -0.08138 0.08051
34 -0.15346 -0.02215 -0.25878 -0.24116 -0.18764 0.06930
35 0.03084 -0.01719 -0.08445 -0.24749 -0.05532 0.09146
36 0.09829 -0.01850 0.08256 0.06589 0.07615 -0.00706
37 -0.02264 0.03464 0.03049 0.00575 -0.00651 0.00028
38 0.01572 0.02511 -0.07397 0.02531 0.01933 -0.00775
39 0.08829 0.01226 -0.02386 -0.00455 -0.01345 0.01605
40 0.22884 0.10379 -0.22051 -0.29133 -0.26072 0.28101
41 0.13626 0.01068 0.00571 0.10459 0.03578 -0.08783
42 -0.09743 -0.00773 0.02030 0.05154 0.06908 -0.03290
43 -0.04250 0.05715 0.02422 0.22233 0.32515 0.03877
44 -0.20214 -0.03052 0.02409 -0.06909 -0.12103 -0.05595
45 -0.05336 -0.01858 0.03194 -0.05108 -0.07581 -0.01019
46 0.00809 0.00264 0.00221 0.04830 -0.08346 -0.07164
47 -0.00293 -0.00219 0.01196 -0.00332 -0.00076 0.00095
48 0.00696 0.00462 0.00271 0.04066 -0.06329 -0.05693
49 0.00077 -0.00471 0.01733 -0.03121 0.03245 0.03901
50 -0.01192 0.00616 -0.01761 0.04708 -0.05427 -0.05815
51 -0.00040 -0.00330 0.01245 -0.01590 0.01501 0.02040
52 0.01003 0.00169 -0.01686 -0.01123 0.03534 0.02239
53 0.02619 0.00283 -0.02650 -0.03069 0.06436 0.04904
54 0.01521 0.00144 -0.02168 -0.01605 0.04138 0.02851
55 -0.00664 0.00226 0.00015 0.00029 0.00309 -0.00557
56 -0.00822 0.00956 0.00026 0.00345 -0.00137 0.01550
57 0.01292 0.00517 -0.00116 -0.00559 -0.00754 0.01104
58 0.01117 -0.02168 0.00089 -0.00671 0.01387 -0.07082
59 0.01719 -0.02627 -0.00002 -0.00853 0.01614 -0.08420
60 0.06152 -0.07978 0.00213 -0.02812 0.03938 -0.21754
43 44 45 46 47 48
P.Frequency 1324.78 1348.86 1372.09 1377.58 1413.75 1424.97
1 -0.05088 0.02014 0.04322 0.00014 0.01978 -0.00783
2 -0.04046 0.04089 -0.01957 -0.01295 -0.00836 0.01785
3 0.00278 -0.01158 -0.05955 -0.00914 -0.01936 0.02076
4 0.05717 -0.02374 -0.01555 0.00338 0.01221 0.03361
5 0.08021 -0.03671 -0.00450 0.01826 0.04363 0.05038
6 0.01635 -0.01012 0.00170 0.00794 0.01758 0.00848
7 -0.04213 0.01509 0.00335 -0.00469 -0.01857 -0.02869
8 -0.01513 0.00546 -0.00168 -0.00280 -0.00959 -0.01023
9 0.01881 -0.00617 -0.00218 0.00119 0.00660 0.01296
10 0.00726 -0.00350 0.00056 0.00312 0.00661 0.00670
11 -0.03882 0.01487 0.00781 -0.00798 -0.02011 -0.02770
12 -0.03325 0.01357 0.00698 -0.00706 -0.01845 -0.02446
13 -0.01417 -0.02213 0.01101 0.00987 -0.00424 -0.06745
14 0.01875 -0.01103 0.03021 0.00494 0.00085 -0.08018
15 -0.01905 -0.00366 0.00816 0.00869 0.01027 -0.00281
16 0.01221 -0.00061 -0.01003 -0.00569 0.01188 0.00252
17 0.02031 -0.01961 -0.06123 -0.02355 -0.07114 -0.04891
18 -0.01174 0.01609 0.01487 0.00102 0.01404 0.00151
19 0.02387 0.00624 0.01015 0.07464 -0.03618 0.00631
20 0.02448 -0.01087 0.00377 -0.00562 0.03588 0.00088
21 0.00064 -0.03060 0.01872 0.03520 -0.01887 0.00876
22 0.12322 -0.07324 -0.09834 0.01370 -0.10695 -0.05863
23 -0.43593 0.25443 0.30747 -0.07609 0.36841 0.15489
24 -0.03133 -0.01513 0.03465 0.04892 -0.03826 -0.05036
25 -0.04676 0.04067 -0.12122 -0.08894 -0.05452 0.01233
26 0.18844 -0.13919 0.49484 0.33301 0.29885 0.21518
27 -0.02338 0.02488 -0.06398 -0.04017 -0.04234 -0.06685
28 0.05746 0.04309 0.01402 -0.03090 -0.00251 0.01407
29 0.00251 -0.03459 0.02847 -0.01146 -0.02943 0.01316
30 0.04172 0.03828 0.02073 -0.02760 -0.00686 -0.00450
31 0.10531 0.27865 -0.15588 -0.08827 0.01482 0.34104
32 0.13338 0.26714 -0.12470 -0.08720 0.01683 0.29993
33 0.08279 -0.06157 -0.00046 0.03243 0.03323 0.01362
34 -0.19887 -0.22637 -0.27354 0.10785 0.01305 0.29024
35 -0.16462 -0.18965 -0.32039 0.12271 0.07172 0.39031
36 0.03567 0.05692 0.07664 -0.01505 0.01224 -0.08570
37 -0.03009 0.00946 -0.05665 0.02277 0.07421 -0.05049
38 -0.01416 0.00225 0.00428 -0.00497 -0.01471 -0.00344
39 -0.01639 0.00092 -0.00420 0.00604 0.00184 0.00077
40 0.21858 0.18893 0.25828 -0.34210 -0.30734 0.20409
41 -0.14499 -0.05802 -0.11234 0.13570 0.11581 -0.00353
42 -0.01527 -0.02357 -0.03787 0.04600 0.04928 -0.09254
43 -0.20194 -0.42968 0.31504 -0.01993 -0.45610 0.25453
44 0.10608 0.15795 -0.05514 -0.03308 0.09867 0.02538
45 0.05086 0.07132 -0.01907 -0.01344 0.03919 0.03415
46 -0.05904 0.02284 0.00654 -0.01241 -0.03098 0.03263
47 -0.00097 -0.00202 -0.00512 0.00717 0.00574 0.01184
48 -0.04317 0.02253 0.00374 -0.00757 -0.01962 0.02226
49 0.02081 -0.01834 -0.00397 0.00883 0.01225 -0.01095
50 -0.02895 0.02792 0.00781 -0.01497 -0.01818 0.01212
51 0.00950 -0.01100 -0.00139 0.00390 0.00509 -0.00587
52 0.01657 -0.00966 -0.00353 0.00661 0.01042 -0.01378
53 0.03055 -0.02001 -0.00509 0.00923 0.01628 -0.02391
54 0.01883 -0.01262 -0.00403 0.00765 0.01192 -0.01499
55 -0.00330 -0.01230 -0.00103 -0.02589 0.01148 -0.00113
56 -0.00364 0.02143 -0.00336 0.02828 -0.01455 -0.00098
57 0.00027 0.01938 -0.00077 0.01952 -0.00651 -0.00011
58 -0.00236 -0.11781 0.00048 -0.19681 0.09374 -0.00474
59 -0.00428 -0.14141 -0.00068 -0.23684 0.11480 -0.00713
60 -0.01676 -0.38027 0.01150 -0.62957 0.31157 -0.00537
49 50 51 52 53 54
P.Frequency 1491.50 1496.77 1503.25 1594.26 1610.20 3078.41
1 0.00953 -0.01075 0.00802 -0.02227 -0.00950 0.00095
2 -0.00354 0.00947 -0.01189 0.00777 0.00373 -0.00139
3 -0.01218 0.01465 -0.01024 0.02034 0.00733 0.00010
4 0.00578 -0.00967 -0.00514 0.14466 0.05801 0.00184
5 -0.02326 -0.00374 0.02140 -0.04871 -0.01615 -0.00075
6 -0.02001 0.00350 0.02022 -0.13494 -0.05126 -0.00194
7 -0.00128 0.00589 0.00000 -0.07450 -0.02991 -0.00076
8 0.00199 0.00190 -0.00271 -0.00832 -0.00360 0.00021
9 0.00319 -0.00253 -0.00324 0.04802 0.01913 0.00070
10 -0.00543 0.00114 0.00495 -0.03619 -0.01397 -0.00051
11 0.01489 -0.00172 -0.01076 0.04591 0.01683 0.00088
12 0.01422 -0.00170 -0.01127 0.05761 0.02156 0.00086
13 0.03260 -0.00821 -0.01013 -0.00149 0.00353 -0.00254
14 -0.00833 0.02986 0.00533 0.00442 -0.01642 -0.00218
15 -0.04235 0.03280 0.01276 -0.00247 -0.00140 -0.01361
16 -0.00649 -0.01130 0.02824 0.01676 0.00732 -0.01438
17 0.01353 -0.00469 0.00938 -0.00496 -0.00543 -0.01054
18 0.01382 0.02503 -0.05907 -0.00807 -0.00404 -0.06795
19 -0.00702 -0.00524 -0.00326 -0.00541 -0.00144 -0.00087
20 -0.00804 -0.00326 0.00135 -0.00178 0.00172 0.00046
21 0.00089 0.00481 -0.00788 0.00095 0.00110 -0.00167
22 -0.01198 -0.03971 0.09155 0.00361 0.00054 -0.22437
23 -0.03362 -0.05722 0.11024 0.09168 0.04564 -0.05685
24 -0.12079 -0.27860 0.57811 0.03547 0.02145 0.02054
25 0.10207 0.24885 -0.50915 -0.06832 -0.03757 0.39045
26 -0.00682 0.05492 -0.16266 0.02729 0.01750 0.19140
27 -0.03885 -0.12247 0.25603 0.01857 0.00926 0.79129
28 -0.00489 0.00711 0.00719 -0.00013 -0.00531 -0.00043
29 -0.02248 -0.00922 -0.00767 -0.00802 0.03520 -0.00002
30 -0.00801 0.00467 0.00094 0.00131 0.00516 0.00057
31 -0.02330 -0.04507 0.00399 -0.03913 0.00806 -0.04080
32 -0.04214 -0.01951 0.01742 -0.04789 -0.02350 0.04121
33 0.51101 -0.42078 -0.08450 -0.09329 0.02920 -0.00428
34 -0.38422 0.25680 0.06750 0.04040 -0.00624 0.06574
35 0.28859 -0.31425 -0.05254 -0.09128 0.05381 -0.02134
36 0.16961 -0.12234 -0.02530 -0.04686 0.00879 0.16339
37 -0.00874 -0.00880 -0.01246 0.00535 0.00197 0.00309
38 -0.03722 -0.04732 -0.03171 0.00218 -0.01279 0.01015
39 0.00820 0.00398 0.00495 0.00368 -0.00682 0.00022
40 0.00899 0.00737 0.03456 -0.00831 -0.04042 -0.03584
41 0.34168 0.35241 0.22738 -0.00020 0.02947 -0.06607
42 -0.27140 -0.28905 -0.20113 0.01044 -0.02536 -0.09419
43 0.12590 0.11367 0.08077 -0.01231 -0.01001 -0.00361
44 0.29693 0.32870 0.21956 -0.01160 0.03239 -0.05309
45 0.21380 0.23595 0.16073 -0.00667 0.01891 0.08961
46 0.00005 -0.01790 -0.00837 -0.00963 0.01998 0.00041
47 0.02117 -0.00810 0.00492 0.07724 -0.20257 0.00004
48 0.00460 -0.01612 -0.00792 0.01028 -0.02939 0.00024
49 0.00256 0.00452 0.00357 0.01415 -0.03377 0.00004
50 -0.00785 -0.00430 -0.00589 -0.03218 0.08202 0.00010
51 0.00032 0.00280 0.00178 0.00533 -0.01118 -0.00005
52 -0.00168 0.00665 0.00198 -0.00686 0.01889 0.00013
53 -0.00743 0.01137 0.00234 -0.02840 0.07554 -0.00006
54 -0.00204 0.00819 0.00304 -0.01206 0.03367 0.00002
55 0.00110 0.00111 0.00086 -0.00083 0.00086 0.00058
56 0.00064 0.00106 -0.00020 0.00023 0.00163 -0.00031
57 0.00012 -0.00017 0.00193 0.00194 0.00196 0.00098
58 0.00295 -0.00490 0.00493 0.00321 -0.00573 -0.00502
59 0.00324 -0.00678 0.00364 0.00536 -0.00516 0.00503
60 0.00999 -0.00316 -0.00059 -0.01839 -0.01818 0.00008
55 56 57 58 59 60
P.Frequency 3090.88 3115.13 3154.79 3169.19 3194.32 3797.77
1 -0.00046 -0.00001 -0.00004 0.00050 0.00015 0.00014
2 -0.00117 -0.00087 0.00000 -0.00049 -0.00077 0.00032
3 0.00094 0.00040 0.00007 -0.00023 0.00044 -0.00000
4 -0.00275 -0.00060 0.00024 0.00040 -0.00197 -0.00023
5 0.00010 -0.00048 -0.00019 -0.00095 -0.00018 0.00014
6 0.00172 0.00007 -0.00030 -0.00081 0.00140 0.00025
7 0.00122 0.00033 -0.00011 0.00002 0.00086 -0.00005
8 0.00019 0.00020 -0.00000 0.00092 0.00024 -0.00004
9 -0.00068 -0.00009 0.00008 0.00038 -0.00069 0.00003
10 0.00066 0.00012 -0.00009 -0.00002 0.00070 0.00011
11 -0.00034 0.00019 0.00012 0.00014 -0.00008 -0.00023
12 -0.00078 0.00012 0.00017 0.00014 -0.00037 -0.00025
13 0.01832 0.00419 0.00221 -0.00150 -0.05846 -0.00002
14 0.00247 -0.00013 -0.00149 0.00153 0.05955 0.00011
15 0.06816 0.01395 0.00093 -0.00083 -0.01433 0.00021
16 -0.00145 -0.00115 -0.00221 0.08260 -0.00191 -0.00024
17 -0.00141 -0.00095 -0.00122 0.02284 -0.00063 0.00025
18 -0.01061 -0.01392 -0.00306 0.00461 -0.00226 0.00000
19 -0.00027 -0.00138 -0.00091 -0.00044 -0.00022 -0.00015
20 0.00032 0.00018 0.00044 0.00051 0.00011 -0.00010
21 -0.00020 0.00063 -0.00056 0.00036 -0.00012 -0.00035
22 -0.04497 -0.06013 0.00584 -0.88795 0.01428 0.00461
23 -0.01160 -0.01511 0.00175 -0.22294 0.00289 0.00027
24 0.00444 0.00646 -0.00019 0.13136 -0.00278 -0.00009
25 0.06056 0.07651 0.01820 -0.08933 0.01188 -0.00312
26 0.03004 0.03834 0.00892 -0.04526 0.00541 -0.00110
27 0.12362 0.15793 0.03864 -0.19450 0.02487 -0.00700
28 0.00065 0.00198 -0.00027 -0.00007 0.00045 -0.00010
29 0.00075 -0.00064 -0.00056 0.00005 0.00022 -0.00002
30 0.00007 -0.00085 0.00017 0.00005 -0.00016 0.00003
31 0.13027 0.01930 -0.01855 0.01111 0.63731 0.00274
32 -0.13323 -0.01965 0.02007 -0.01377 -0.68515 -0.00290
33 0.01632 0.00414 0.00036 -0.00018 0.01750 0.00009
34 -0.33537 -0.06776 -0.00568 0.00498 0.06042 -0.00140
35 0.10670 0.02063 0.00162 -0.00246 -0.01583 0.00049
36 -0.83588 -0.17246 -0.01400 0.01563 0.15754 -0.00299
37 0.00451 -0.01686 -0.01596 -0.00058 -0.00063 -0.00035
38 0.01409 -0.05753 -0.01291 -0.00007 -0.00137 0.00026
39 -0.00272 0.02088 -0.08852 -0.00143 -0.00227 -0.00004
40 -0.03983 0.15578 0.22990 0.00230 0.01080 -0.00275
41 -0.07811 0.29298 0.44192 0.00424 0.01329 -0.00461
42 -0.10855 0.41369 0.59441 0.00470 0.02122 -0.00602
43 -0.00671 0.03500 -0.02796 -0.00239 0.00068 0.00056
44 -0.08624 0.39580 -0.28514 -0.01181 -0.00529 -0.00192
45 0.14817 -0.65446 0.45506 0.01833 0.00947 0.00349
46 -0.00073 -0.00093 0.00024 0.00005 -0.00043 0.00004
47 -0.00009 -0.00057 -0.00084 -0.00009 0.00125 0.00038
48 -0.00061 -0.00084 -0.00002 0.00004 -0.00006 0.00010
49 -0.00007 0.00008 0.00011 0.00002 -0.00038 0.00002
50 -0.00005 0.00001 0.00009 0.00001 -0.00066 -0.00008
51 -0.00002 -0.00019 -0.00012 -0.00003 -0.00039 0.00001
52 0.00004 -0.00031 -0.00070 0.00001 0.00004 -0.00007
53 0.00003 0.00051 0.00045 0.00004 -0.00008 -0.00017
54 -0.00010 0.00024 -0.00014 0.00000 -0.00010 -0.00007
55 -0.00010 0.00132 0.00086 -0.00013 -0.00016 0.04872
56 -0.00006 -0.00009 -0.00005 -0.00021 0.00009 -0.03718
57 -0.00006 0.00025 0.00078 -0.00012 0.00002 0.00347
58 0.00340 -0.00542 -0.00257 -0.00199 0.00239 -0.76265
59 -0.00325 0.00517 0.00305 0.00174 -0.00156 0.59071
60 -0.00175 -0.00141 0.00163 -0.00118 0.00009 -0.04057
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.045 0.070 0.034
2 -0.000 || 0.043 -0.017 -0.005
3 0.000 || 0.095 -0.011 -0.023
4 0.000 || -0.083 0.017 0.060
5 0.000 || -0.081 0.070 0.229
6 0.000 || -0.046 0.019 -0.040
7 36.723 || -0.018 -0.277 0.174
8 45.916 || -0.262 0.178 -0.016
9 87.207 || -0.029 -0.116 0.071
10 108.015 || 0.144 0.095 0.003
11 169.166 || 0.141 -0.028 0.061
12 222.886 || 0.300 -0.270 -0.245
13 281.916 || 0.342 0.489 -0.196
14 299.813 || -0.195 -0.068 -0.054
15 338.201 || -0.590 -0.355 0.193
16 367.338 || 0.472 0.916 -0.532
17 395.515 || -0.241 -0.322 0.314
18 414.212 || 0.287 0.140 0.347
19 419.680 || 0.032 -0.127 0.300
20 503.567 || -0.230 0.185 -0.142
21 547.325 || 0.199 -0.106 -0.004
22 609.391 || 0.299 0.118 -0.645
23 641.518 || -0.053 0.783 0.398
24 677.586 || 0.349 -0.010 0.070
25 768.170 || 0.217 -0.673 -0.348
26 773.222 || 0.148 0.492 -0.096
27 786.310 || 0.704 -0.606 0.589
28 828.636 || 0.757 -0.363 0.249
29 857.969 || 0.099 0.278 -0.186
30 885.068 || -0.091 0.871 0.380
31 937.487 || 1.849 0.015 0.752
32 961.334 || 0.247 0.464 -0.354
33 969.535 || 0.520 0.476 -0.315
34 1033.523 || -1.276 -1.345 -0.550
35 1121.049 || 0.793 0.172 0.167
36 1137.545 || -0.673 -0.802 -0.426
37 1173.909 || 0.469 -0.525 0.114
38 1207.643 || 0.407 0.243 -0.254
39 1226.019 || -0.018 -0.545 0.098
40 1282.317 || 2.041 2.175 0.943
41 1299.906 || -1.922 -0.483 -1.100
42 1310.241 || -1.189 0.570 -0.873
43 1324.777 || 0.052 1.286 -0.638
44 1348.858 || 0.454 0.612 0.373
45 1372.086 || -0.297 -0.433 0.311
46 1377.585 || 0.464 -0.300 0.566
47 1413.752 || 0.074 0.677 0.662
48 1424.971 || 0.567 0.564 0.256
49 1491.497 || 0.435 0.910 0.114
50 1496.774 || -0.138 -0.166 -0.559
51 1503.247 || -0.445 0.530 0.522
52 1594.259 || 1.660 0.357 -1.655
53 1610.199 || 0.853 -2.699 -0.890
54 3078.415 || -0.208 -0.106 -0.183
55 3090.877 || 0.122 -0.237 -0.081
56 3115.131 || 0.021 -0.044 0.075
57 3154.791 || 0.110 0.155 0.052
58 3169.187 || -0.010 -0.052 0.104
59 3194.323 || 0.303 -0.127 -0.147
60 3797.772 || -0.970 0.454 -0.589
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000348 0.008 0.340 0.078
2 -0.000 || 0.000093 0.002 0.091 0.021
3 0.000 || 0.000422 0.010 0.411 0.094
4 0.000 || 0.000469 0.011 0.457 0.105
5 0.000 || 0.002769 0.064 2.699 0.618
6 0.000 || 0.000179 0.004 0.174 0.040
7 36.723 || 0.004651 0.107 4.534 1.039
8 45.916 || 0.004348 0.100 4.239 0.971
9 87.207 || 0.000838 0.019 0.817 0.187
10 108.015 || 0.001292 0.030 1.260 0.289
11 169.166 || 0.001052 0.024 1.026 0.235
12 222.886 || 0.009678 0.223 9.435 2.161
13 281.916 || 0.017092 0.394 16.662 3.817
14 299.813 || 0.001981 0.046 1.932 0.442
15 338.201 || 0.022184 0.512 21.626 4.954
16 367.338 || 0.058308 1.345 56.842 13.020
17 395.515 || 0.011275 0.260 10.991 2.518
18 414.212 || 0.009626 0.222 9.384 2.149
19 419.680 || 0.004642 0.107 4.525 1.037
20 503.567 || 0.004659 0.107 4.542 1.040
21 547.325 || 0.002201 0.051 2.146 0.492
22 609.391 || 0.022509 0.519 21.943 5.026
23 641.518 || 0.033581 0.775 32.736 7.499
24 677.586 || 0.005487 0.127 5.349 1.225
25 768.170 || 0.026945 0.622 26.267 6.017
26 773.222 || 0.011837 0.273 11.539 2.643
27 786.310 || 0.052450 1.210 51.131 11.712
28 828.636 || 0.033249 0.767 32.413 7.425
29 857.969 || 0.005275 0.122 5.143 1.178
30 885.068 || 0.039481 0.911 38.488 8.816
31 937.487 || 0.172615 3.982 168.274 38.545
32 961.334 || 0.017429 0.402 16.991 3.892
33 969.535 || 0.025846 0.596 25.196 5.772
34 1033.523 || 0.162136 3.741 158.058 36.205
35 1121.049 || 0.029753 0.686 29.005 6.644
36 1137.545 || 0.055375 1.278 53.982 12.365
37 1173.909 || 0.022077 0.509 21.522 4.930
38 1207.643 || 0.012535 0.289 12.220 2.799
39 1226.019 || 0.013303 0.307 12.969 2.971
40 1282.317 || 0.424090 9.784 413.424 94.700
41 1299.906 || 0.222685 5.138 217.084 49.726
42 1310.241 || 0.108422 2.501 105.695 24.211
43 1324.777 || 0.089387 2.062 87.139 19.960
44 1348.858 || 0.031195 0.720 30.411 6.966
45 1372.086 || 0.016136 0.372 15.731 3.603
46 1377.585 || 0.027103 0.625 26.422 6.052
47 1413.752 || 0.039111 0.902 38.128 8.734
48 1424.971 || 0.030555 0.705 29.787 6.823
49 1491.497 || 0.044681 1.031 43.557 9.977
50 1496.774 || 0.015586 0.360 15.194 3.480
51 1503.247 || 0.032569 0.751 31.750 7.273
52 1594.259 || 0.243683 5.622 237.554 54.415
53 1610.199 || 0.381629 8.804 372.031 85.218
54 3078.415 || 0.003803 0.088 3.707 0.849
55 3090.877 || 0.003368 0.078 3.284 0.752
56 3115.131 || 0.000346 0.008 0.337 0.077
57 3154.791 || 0.001676 0.039 1.634 0.374
58 3169.187 || 0.000587 0.014 0.572 0.131
59 3194.323 || 0.005623 0.130 5.481 1.256
60 3797.772 || 0.064726 1.493 63.099 14.453
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 148233.5s wall: 148242.7s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: unknown
solvname_long: unknown
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 7.000 2.126
2 7.000 2.126
3 8.000 1.576
4 8.000 1.576
5 6.000 2.096
6 6.000 2.096
7 7.000 2.126
8 1.000 1.172
9 1.000 1.172
10 7.000 2.126
11 1.000 1.172
12 1.000 1.172
13 6.000 2.096
14 1.000 1.172
15 1.000 1.172
16 7.000 2.126
17 8.000 1.576
18 8.000 1.576
19 8.000 1.576
20 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.96169202 -1.57224051 0.38622098 2.126
2 -2.42341376 -3.63303423 -0.29666780 2.126
3 -4.41174482 -3.96002645 0.83716934 1.576
4 -1.53551837 -5.01219107 -1.93114603 1.576
5 1.10847619 -0.97337631 -1.39413242 2.096
6 -2.27277959 0.61027938 1.52079103 2.096
7 -2.09579901 2.84526487 -0.05927770 2.126
8 -4.22795291 0.08613174 1.82195677 1.172
9 -1.40929949 1.06992571 3.33307315 1.172
10 2.23890969 1.39452221 -0.63622428 2.126
11 2.50969761 -2.45848445 -1.36742691 1.172
12 0.36744642 -0.74322999 -3.29977822 1.172
13 0.52305275 3.59493318 -0.47147868 2.096
14 1.15596054 4.75250383 1.09781475 1.172
15 0.60773045 4.68668739 -2.20666326 1.172
16 4.20424455 1.26650992 1.15292541 2.126
17 5.17183871 -0.79173042 1.51715749 1.576
18 4.84740511 3.26609839 2.11446537 1.576
19 -3.22418147 2.23992953 -2.46906600 1.576
20 -4.66476419 3.34936575 -2.55110417 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 19, 0 ) 0
2 ( 54, 0 ) 0
3 ( 60, 0 ) 0
4 ( 58, 0 ) 0
5 ( 38, 0 ) 0
6 ( 43, 0 ) 0
7 ( 39, 0 ) 0
8 ( 26, 0 ) 0
9 ( 33, 0 ) 0
10 ( 22, 0 ) 0
11 ( 27, 0 ) 0
12 ( 30, 0 ) 0
13 ( 44, 0 ) 0
14 ( 27, 0 ) 0
15 ( 31, 0 ) 0
16 ( 47, 0 ) 0
17 ( 60, 0 ) 0
18 ( 60, 0 ) 0
19 ( 50, 0 ) 0
20 ( 55, 0 ) 0
number of -cosmo- surface points = 823
molecular surface = 182.056 angstrom**2
molecular volume = 111.080 angstrom**3
G(cav/disp) = 1.770 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 100
Alpha electrons : 50
Beta electrons : 50
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 447
number of shells: 185
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.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
O 0.60 49 17.0 434
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 952
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
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C3H7N5O5 charge=0 mult=1 vtag= osmiles:C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])O:osmiles machinejob:we20961
Time after variat. SCF: 190547.6
Time prior to 1st pass: 190547.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62245420
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -768.3678301344 -1.69D+03 3.66D-06 2.62D-09190738.5
d= 0,ls=0.0,diis 2 -768.3678301398 -5.44D-09 1.87D-06 1.44D-08190929.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62242092
Stack Space remaining (MW): 62.26 62256292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -768.3899948824 -2.22D-02 2.14D-03 1.31D-02191146.3
d= 0,ls=0.0,diis 2 -768.3926948149 -2.70D-03 3.05D-04 1.81D-02191363.2
d= 0,ls=0.0,diis 3 -768.3941913323 -1.50D-03 1.65D-04 3.27D-03191580.0
d= 0,ls=0.0,diis 4 -768.3945018786 -3.11D-04 5.01D-05 1.82D-04191796.9
d= 0,ls=0.0,diis 5 -768.3945149225 -1.30D-05 2.45D-05 5.82D-05192013.7
d= 0,ls=0.0,diis 6 -768.3945198911 -4.97D-06 1.07D-05 7.37D-06192230.5
d= 0,ls=0.0,diis 7 -768.3945204766 -5.86D-07 3.17D-06 9.07D-07192447.3
Total DFT energy = -768.394520476625
One electron energy = -2872.376513784549
Coulomb energy = 1282.295852463109
Exchange-Corr. energy = -96.334276498052
Nuclear repulsion energy = 918.444068649385
Numeric. integr. density = 100.000054177881
Total iterative time = 1899.6s
COSMO solvation results
-----------------------
gas phase energy = -768.3678301398
sol phase energy = -768.3945204766
(electrostatic) solvation energy = 0.0266903368 ( 16.75 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 13 Occ=2.000000D+00 E=-1.026525D+01
MO Center= 2.8D-01, 1.9D+00, -2.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.565275 13 C s 274 0.452767 13 C s
Vector 14 Occ=2.000000D+00 E=-1.282672D+00
MO Center= 2.3D+00, 6.3D-01, 7.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.402719 16 N s 356 0.254933 17 O s
385 0.250158 18 O s
Vector 15 Occ=2.000000D+00 E=-1.277088D+00
MO Center= -1.3D+00, -2.0D+00, -1.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.405146 2 N s 64 0.249431 3 O s
93 0.250114 4 O s
Vector 16 Occ=2.000000D+00 E=-1.103153D+00
MO Center= 9.3D-01, 8.5D-01, 1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.283336 17 O s 385 -0.259285 18 O s
414 -0.259937 19 O s 360 0.205993 17 O s
180 -0.188340 7 N s 389 -0.184186 18 O s
418 -0.175376 19 O s 329 -0.165278 16 N py
Vector 17 Occ=2.000000D+00 E=-1.102470D+00
MO Center= 2.0D-01, 1.0D+00, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.315052 19 O s 385 -0.241881 18 O s
180 0.220471 7 N s 418 0.212774 19 O s
356 0.205126 17 O s 389 -0.177918 18 O s
360 0.150144 17 O s
Vector 18 Occ=2.000000D+00 E=-1.096119D+00
MO Center= -1.5D+00, -2.2D+00, -2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.355391 3 O s 93 -0.346534 4 O s
68 0.258621 3 O s 97 -0.253557 4 O s
36 -0.152974 2 N px
Vector 19 Occ=2.000000D+00 E=-1.030306D+00
MO Center= 1.3D-01, 1.3D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.299660 10 N s 6 0.259654 1 N s
414 -0.202757 19 O s 122 0.161791 5 C s
Vector 20 Occ=2.000000D+00 E=-9.814339D-01
MO Center= 1.3D-01, -2.8D-01, 3.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341542 1 N s 229 -0.304093 10 N s
Vector 21 Occ=2.000000D+00 E=-8.963892D-01
MO Center= -8.2D-01, 1.0D+00, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.327424 7 N s 414 -0.270208 19 O s
418 -0.207972 19 O s 151 0.177920 6 C s
278 0.169079 13 C s 184 0.160072 7 N s
Vector 22 Occ=2.000000D+00 E=-7.905640D-01
MO Center= 5.9D-01, -2.3D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.333853 5 C s 327 -0.177794 16 N s
Vector 23 Occ=2.000000D+00 E=-7.766061D-01
MO Center= -2.5D-01, 5.5D-01, 1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.299700 13 C s 151 0.288268 6 C s
Vector 24 Occ=2.000000D+00 E=-7.047758D-01
MO Center= -1.2D-01, 4.7D-01, -9.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.262826 7 N s 278 -0.169294 13 C s
151 -0.166619 6 C s 122 0.160847 5 C s
Vector 25 Occ=2.000000D+00 E=-6.593514D-01
MO Center= 6.9D-03, -1.2D-01, 5.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.215548 2 N s 6 -0.183346 1 N s
229 0.181510 10 N s 327 -0.179638 16 N s
64 -0.169293 3 O s 68 -0.162328 3 O s
Vector 26 Occ=2.000000D+00 E=-6.112483D-01
MO Center= 1.4D+00, 1.6D-01, 4.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.219388 10 N s 389 -0.207294 18 O s
360 -0.206169 17 O s 385 -0.185860 18 O s
356 -0.182155 17 O s 327 0.178746 16 N s
358 0.150011 17 O py
Vector 27 Occ=2.000000D+00 E=-6.050028D-01
MO Center= -3.4D-01, -8.7D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -0.194883 4 O s 93 -0.182582 4 O s
14 0.181617 1 N s 35 0.158889 2 N s
37 -0.158972 2 N py 68 -0.156244 3 O s
Vector 28 Occ=2.000000D+00 E=-5.986266D-01
MO Center= -7.7D-02, 5.1D-01, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.151722 6 C s
Vector 29 Occ=2.000000D+00 E=-5.874101D-01
MO Center= -5.0D-01, -1.2D+00, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.216271 2 N pz
Vector 30 Occ=2.000000D+00 E=-5.840615D-01
MO Center= 8.0D-01, 1.7D-01, 3.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.211838 16 N pz
Vector 31 Occ=2.000000D+00 E=-5.730042D-01
MO Center= 5.5D-01, -1.7D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.146350 16 N py 130 0.140943 5 C s
389 -0.133474 18 O s
Vector 32 Occ=2.000000D+00 E=-5.566261D-01
MO Center= 4.5D-01, -5.5D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.183210 3 O s 389 0.163066 18 O s
64 0.157791 3 O s 360 -0.154366 17 O s
329 -0.152617 16 N py
Vector 33 Occ=2.000000D+00 E=-5.437635D-01
MO Center= -6.6D-01, 1.5D-01, -3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.147497 4 O s 415 -0.137018 19 O px
Vector 34 Occ=2.000000D+00 E=-5.300655D-01
MO Center= 1.2D-01, 5.8D-03, 1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -0.131717 16 N py 279 0.127501 13 C px
38 0.125773 2 N pz 360 -0.125816 17 O s
231 0.124905 10 N py 65 0.122075 3 O px
68 -0.122357 3 O s
Vector 35 Occ=2.000000D+00 E=-4.969267D-01
MO Center= -6.4D-01, 5.8D-01, -6.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.161318 7 N px 125 0.156792 5 C pz
Vector 36 Occ=2.000000D+00 E=-4.767478D-01
MO Center= -6.2D-01, 2.1D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.186004 6 C pz
Vector 37 Occ=2.000000D+00 E=-4.619733D-01
MO Center= -1.7D-01, 6.6D-01, -5.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -0.174775 19 O py 123 0.163601 5 C px
Vector 38 Occ=2.000000D+00 E=-4.479631D-01
MO Center= -1.2D-02, 2.0D-01, -4.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.155554 10 N py
Vector 39 Occ=2.000000D+00 E=-4.413824D-01
MO Center= 1.3D-03, 1.3D+00, -2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.219583 13 C pz 285 0.164158 13 C pz
277 0.156877 13 C pz
Vector 40 Occ=2.000000D+00 E=-4.300851D-01
MO Center= -7.9D-01, 5.5D-01, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.201723 6 C px 205 -0.177284 8 H s
156 0.160709 6 C px
Vector 41 Occ=2.000000D+00 E=-3.786630D-01
MO Center= 4.6D-01, -3.4D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.242741 16 N s 43 0.207165 2 N s
237 -0.194795 10 N s 14 -0.167937 1 N s
359 -0.158113 17 O pz
Vector 42 Occ=2.000000D+00 E=-3.676818D-01
MO Center= 6.6D-01, -6.7D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.239911 1 N s 43 -0.233464 2 N s
237 -0.223117 10 N s 335 0.198524 16 N s
386 -0.157303 18 O px 94 -0.152288 4 O px
357 -0.150920 17 O px
Vector 43 Occ=2.000000D+00 E=-3.545258D-01
MO Center= 2.5D+00, 6.4D-01, 9.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.248536 18 O pz 359 0.243870 17 O pz
392 -0.225732 18 O pz 363 0.220500 17 O pz
357 -0.189077 17 O px 386 0.180492 18 O px
361 -0.174592 17 O px 384 -0.170791 18 O pz
355 0.167502 17 O pz 390 0.164936 18 O px
Vector 44 Occ=2.000000D+00 E=-3.491809D-01
MO Center= -1.4D+00, -2.2D+00, -2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.223017 3 O pz 96 -0.215625 4 O pz
71 0.201459 3 O pz 100 -0.197086 4 O pz
94 -0.179336 4 O px 98 -0.162474 4 O px
63 0.153695 3 O pz 66 -0.154271 3 O py
Vector 45 Occ=2.000000D+00 E=-3.398032D-01
MO Center= 6.5D-01, 6.8D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.206765 18 O px 390 0.201799 18 O px
Vector 46 Occ=2.000000D+00 E=-3.341619D-01
MO Center= -1.4D+00, -4.6D-01, -3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.235155 3 O py 70 0.223501 3 O py
416 -0.206010 19 O py 420 -0.198785 19 O py
62 0.162869 3 O py
Vector 47 Occ=2.000000D+00 E=-3.281622D-01
MO Center= -6.5D-01, -6.1D-01, -2.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.179830 4 O px 66 0.178763 3 O py
70 0.174013 3 O py 98 -0.164277 4 O px
416 0.150346 19 O py
Vector 48 Occ=2.000000D+00 E=-3.240592D-01
MO Center= 8.6D-01, 4.3D-02, 2.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.217238 10 N s 357 0.180895 17 O px
361 0.180567 17 O px 335 -0.174285 16 N s
232 0.168577 10 N pz 236 0.158554 10 N pz
Vector 49 Occ=2.000000D+00 E=-3.058215D-01
MO Center= -7.6D-02, -2.4D-01, -7.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.238548 1 N pz 13 0.206488 1 N pz
236 0.175679 10 N pz 232 0.169618 10 N pz
5 0.158426 1 N pz
Vector 50 Occ=2.000000D+00 E=-2.779256D-01
MO Center= -7.6D-01, 9.5D-01, -9.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.257316 7 N py 182 0.244985 7 N py
185 -0.183127 7 N px 178 0.168179 7 N py
181 -0.161936 7 N px
Vector 51 Occ=0.000000D+00 E=-9.075032D-02
MO Center= 2.2D+00, 6.2D-01, 6.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.484625 6 C s 334 0.346839 16 N pz
330 0.291262 16 N pz 332 -0.277955 16 N px
328 -0.234375 16 N px 286 -0.225461 13 C s
363 -0.208205 17 O pz 392 -0.202060 18 O pz
326 0.193292 16 N pz 188 -0.181166 7 N s
Vector 52 Occ=0.000000D+00 E=-8.480002D-02
MO Center= -1.2D+00, -1.9D+00, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.705843 5 C s 159 -0.473776 6 C s
43 0.393184 2 N s 42 -0.311400 2 N pz
237 -0.273476 10 N s 38 -0.266399 2 N pz
16 0.247252 1 N py 40 -0.232279 2 N px
41 0.227866 2 N py 37 0.192346 2 N py
Vector 53 Occ=0.000000D+00 E=-1.195728D-02
MO Center= -8.4D-01, 8.7D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 4.016967 13 C s 159 2.660356 6 C s
130 1.884712 5 C s 237 -1.660468 10 N s
14 -1.209354 1 N s 256 -1.153923 11 H s
207 -1.098426 8 H s 266 -0.979584 12 H s
305 -0.962523 14 H s 217 -0.888890 9 H s
Vector 54 Occ=0.000000D+00 E= 8.929283D-03
MO Center= -8.2D-02, 9.3D-01, 7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -2.263232 12 H s 217 2.238052 9 H s
256 2.178517 11 H s 130 2.074692 5 C s
286 -2.019629 13 C s 305 1.763203 14 H s
43 -1.680072 2 N s 237 1.551608 10 N s
132 1.486931 5 C py 159 -1.195631 6 C s
Vector 55 Occ=0.000000D+00 E= 1.242229D-02
MO Center= 3.0D-01, -1.8D-01, -8.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.127580 5 C s 159 -5.443344 6 C s
256 -2.732773 11 H s 266 -1.942088 12 H s
286 -1.908925 13 C s 305 1.715199 14 H s
14 -1.664902 1 N s 126 1.534950 5 C s
237 -1.322419 10 N s 217 1.159560 9 H s
Vector 56 Occ=0.000000D+00 E= 1.551713D-02
MO Center= -3.3D-01, 1.2D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.801173 13 C s 159 -4.335125 6 C s
315 -3.352347 15 H s 207 2.595712 8 H s
14 1.751448 1 N s 282 1.304406 13 C s
256 1.204272 11 H s 160 1.140985 6 C px
289 -1.144340 13 C pz 131 -1.032262 5 C px
Vector 57 Occ=0.000000D+00 E= 3.012372D-02
MO Center= -1.7D+00, 5.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 4.293454 8 H s 159 -2.763019 6 C s
160 1.927830 6 C px 14 1.495587 1 N s
286 -1.493658 13 C s 256 -1.317290 11 H s
161 1.168312 6 C py 131 1.130320 5 C px
217 -1.130195 9 H s 315 1.110120 15 H s
Vector 58 Occ=0.000000D+00 E= 3.681048D-02
MO Center= -2.4D-01, 8.6D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.037695 6 C s 256 3.986438 11 H s
266 -3.498123 12 H s 188 -3.270420 7 N s
217 -3.256726 9 H s 133 -1.997912 5 C pz
132 1.982489 5 C py 160 1.861904 6 C px
131 -1.630838 5 C px 207 1.604751 8 H s
Vector 59 Occ=0.000000D+00 E= 3.757924D-02
MO Center= 1.9D-02, 4.7D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.633333 13 C s 130 -5.149160 5 C s
159 -3.809184 6 C s 266 3.764639 12 H s
217 3.158988 9 H s 256 -3.146881 11 H s
131 2.868505 5 C px 160 -2.576534 6 C px
207 -2.139760 8 H s 132 -2.005170 5 C py
Vector 60 Occ=0.000000D+00 E= 4.402997D-02
MO Center= 3.4D-01, 1.2D+00, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.745047 5 C s 159 -6.264453 6 C s
305 -5.529843 14 H s 315 4.594886 15 H s
266 -4.147362 12 H s 289 4.059596 13 C pz
132 3.238514 5 C py 131 -2.584533 5 C px
237 -2.587454 10 N s 256 2.403081 11 H s
Vector 61 Occ=0.000000D+00 E= 4.533808D-02
MO Center= 6.5D-01, 1.0D+00, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.515371 6 C s 237 4.197946 10 N s
160 3.874399 6 C px 217 -3.605663 9 H s
286 -3.607914 13 C s 305 3.234942 14 H s
207 3.217871 8 H s 289 -3.084510 13 C pz
315 -2.841221 15 H s 130 -2.505487 5 C s
Vector 62 Occ=0.000000D+00 E= 6.151723D-02
MO Center= -3.7D-01, 8.0D-02, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.966867 7 N s 130 4.727830 5 C s
286 4.359800 13 C s 159 3.874477 6 C s
256 -2.762287 11 H s 207 -2.009377 8 H s
162 -1.780448 6 C pz 45 -1.672540 2 N py
43 -1.585239 2 N s 133 1.529206 5 C pz
Vector 63 Occ=0.000000D+00 E= 7.688902D-02
MO Center= 1.3D-02, 3.2D-01, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.266245 6 C s 130 5.230041 5 C s
266 -5.001860 12 H s 14 -3.728592 1 N s
162 -2.834534 6 C pz 217 2.713474 9 H s
188 -2.650287 7 N s 133 -2.418229 5 C pz
132 2.300602 5 C py 286 -2.271621 13 C s
Vector 64 Occ=0.000000D+00 E= 8.209514D-02
MO Center= -1.2D-02, 7.1D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.952836 10 N s 130 -6.926295 5 C s
14 6.570651 1 N s 159 -5.388007 6 C s
43 -4.667029 2 N s 286 -3.728633 13 C s
217 3.334802 9 H s 335 -2.924386 16 N s
422 2.723907 19 O s 336 2.366146 16 N px
Vector 65 Occ=0.000000D+00 E= 8.966010D-02
MO Center= -4.0D-01, -1.5D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -6.137124 10 N s 14 5.781150 1 N s
207 -5.469382 8 H s 160 -4.573162 6 C px
335 3.993501 16 N s 217 3.817015 9 H s
101 -3.684851 4 O s 45 -2.841463 2 N py
305 -2.560013 14 H s 287 2.544693 13 C px
Vector 66 Occ=0.000000D+00 E= 9.253543D-02
MO Center= -1.3D-01, -4.1D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.062941 1 N s 130 -6.276002 5 C s
237 5.098061 10 N s 159 -4.180144 6 C s
133 -2.754629 5 C pz 45 -2.724400 2 N py
131 2.473912 5 C px 287 -2.311069 13 C px
44 -2.125862 2 N px 72 -1.983334 3 O s
Vector 67 Occ=0.000000D+00 E= 9.394393D-02
MO Center= 2.3D-02, 3.8D-01, 1.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.106867 6 C s 237 -6.775381 10 N s
130 -5.844918 5 C s 160 4.200007 6 C px
315 -4.120522 15 H s 305 3.428921 14 H s
289 -3.070933 13 C pz 131 2.781035 5 C px
364 2.782357 17 O s 17 -2.405214 1 N pz
Vector 68 Occ=0.000000D+00 E= 9.842151D-02
MO Center= -6.7D-01, 6.9D-02, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.645022 5 C s 159 -9.948552 6 C s
43 8.351876 2 N s 14 -6.905585 1 N s
160 -4.874114 6 C px 207 -4.341219 8 H s
133 3.902533 5 C pz 16 3.706336 1 N py
315 -3.225379 15 H s 305 3.043610 14 H s
Vector 69 Occ=0.000000D+00 E= 9.971766D-02
MO Center= 2.4D-01, -4.0D-01, -3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.936087 5 C s 43 -6.616220 2 N s
14 6.354280 1 N s 132 6.144131 5 C py
286 -5.604037 13 C s 188 -5.343146 7 N s
335 -5.187660 16 N s 45 -3.565755 2 N py
44 -3.282962 2 N px 15 -3.062160 1 N px
Vector 70 Occ=0.000000D+00 E= 1.049432D-01
MO Center= 5.6D-01, 7.0D-01, -4.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.073438 6 C s 188 -6.241841 7 N s
256 -6.251784 11 H s 335 6.022805 16 N s
266 4.916169 12 H s 131 4.720069 5 C px
305 -4.143190 14 H s 286 3.998443 13 C s
130 -3.826025 5 C s 132 -3.458614 5 C py
Vector 71 Occ=0.000000D+00 E= 1.099013D-01
MO Center= 2.9D-01, 8.1D-01, -5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 18.205934 13 C s 335 -7.081745 16 N s
288 -4.867981 13 C py 217 -4.393763 9 H s
266 -4.158271 12 H s 238 3.829556 10 N px
188 -3.808503 7 N s 162 3.250754 6 C pz
315 -3.250828 15 H s 159 -2.924864 6 C s
Vector 72 Occ=0.000000D+00 E= 1.197968D-01
MO Center= -3.0D-02, 1.2D+00, -1.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 19.322522 13 C s 159 -16.852932 6 C s
237 -8.649284 10 N s 130 -7.286081 5 C s
14 6.902238 1 N s 335 4.825707 16 N s
315 -4.642658 15 H s 188 -4.012676 7 N s
266 3.242166 12 H s 207 2.776733 8 H s
Vector 73 Occ=0.000000D+00 E= 1.216569D-01
MO Center= -5.7D-01, -3.1D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.766461 5 C s 159 -13.357878 6 C s
286 -10.980010 13 C s 133 6.087827 5 C pz
256 -5.699454 11 H s 207 5.005455 8 H s
15 -4.901509 1 N px 237 -4.098693 10 N s
188 3.664594 7 N s 266 3.539187 12 H s
Vector 74 Occ=0.000000D+00 E= 1.261750D-01
MO Center= 3.2D-01, 2.3D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.591747 2 N s 130 -5.399663 5 C s
14 -4.534030 1 N s 207 -3.901423 8 H s
266 3.624950 12 H s 337 3.622535 16 N py
72 -3.562463 3 O s 160 -3.464559 6 C px
335 -3.300870 16 N s 315 3.279607 15 H s
Vector 75 Occ=0.000000D+00 E= 1.274829D-01
MO Center= -3.4D-01, 1.1D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.782945 5 C s 159 -8.285795 6 C s
217 8.179757 9 H s 286 6.831655 13 C s
160 -6.586444 6 C px 207 -5.073853 8 H s
188 3.114376 7 N s 256 -3.001096 11 H s
315 -2.828202 15 H s 43 -2.577874 2 N s
Vector 76 Occ=0.000000D+00 E= 1.303705D-01
MO Center= -8.5D-01, 7.4D-01, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.891476 5 C s 159 -14.790785 6 C s
188 8.295745 7 N s 43 8.078213 2 N s
237 -7.435150 10 N s 162 6.879772 6 C pz
286 6.300445 13 C s 266 -5.189898 12 H s
14 -4.869096 1 N s 131 -4.218131 5 C px
Vector 77 Occ=0.000000D+00 E= 1.335294D-01
MO Center= -1.9D-01, -4.1D-01, 7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.588561 2 N s 237 -6.768982 10 N s
14 -6.121094 1 N s 160 -5.095410 6 C px
159 -4.755567 6 C s 44 4.195253 2 N px
132 3.918889 5 C py 207 -3.862636 8 H s
289 3.675183 13 C pz 161 -3.648440 6 C py
Vector 78 Occ=0.000000D+00 E= 1.365978D-01
MO Center= -2.1D-01, 5.4D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.696189 13 C s 130 -7.291568 5 C s
266 6.681566 12 H s 315 -6.537128 15 H s
43 -6.288962 2 N s 14 5.326268 1 N s
159 5.116928 6 C s 133 4.200259 5 C pz
239 -3.473994 10 N py 289 -3.413432 13 C pz
Vector 79 Occ=0.000000D+00 E= 1.432136D-01
MO Center= 2.9D-01, 3.0D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.504734 6 C s 256 7.138222 11 H s
130 7.064335 5 C s 305 -6.901031 14 H s
131 -6.852512 5 C px 132 5.062316 5 C py
288 4.510332 13 C py 266 -4.260167 12 H s
217 3.772275 9 H s 46 3.398753 2 N pz
Vector 80 Occ=0.000000D+00 E= 1.446700D-01
MO Center= -8.9D-02, 2.3D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.506691 13 C s 159 -8.803568 6 C s
160 -7.202417 6 C px 207 -6.373685 8 H s
289 5.687373 13 C pz 132 -5.274615 5 C py
256 -5.269744 11 H s 364 -4.691177 17 O s
305 -4.587775 14 H s 217 4.547989 9 H s
Vector 81 Occ=0.000000D+00 E= 1.577344D-01
MO Center= -3.2D-01, 3.0D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.111644 2 N s 14 14.922336 1 N s
335 11.227435 16 N s 188 10.504346 7 N s
237 -7.629489 10 N s 16 -5.492653 1 N py
286 -5.303955 13 C s 422 -5.273400 19 O s
336 -4.014040 16 N px 44 -3.858669 2 N px
Vector 82 Occ=0.000000D+00 E= 1.643553D-01
MO Center= -6.1D-02, 5.0D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.972996 5 C s 43 -10.482253 2 N s
132 6.846406 5 C py 14 6.051365 1 N s
266 -5.122251 12 H s 305 -4.990336 14 H s
393 -4.997274 18 O s 286 -4.890822 13 C s
256 4.751405 11 H s 160 -4.694025 6 C px
Vector 83 Occ=0.000000D+00 E= 1.668998D-01
MO Center= -2.7D-01, 4.2D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 6.440238 13 C pz 72 5.924729 3 O s
335 -5.786510 16 N s 286 5.650551 13 C s
101 -5.601533 4 O s 159 -5.517160 6 C s
188 5.414361 7 N s 46 -5.347192 2 N pz
14 5.191499 1 N s 43 -4.991486 2 N s
Vector 84 Occ=0.000000D+00 E= 1.702000D-01
MO Center= 5.7D-01, 8.3D-01, 8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.091393 6 C s 237 11.123658 10 N s
335 -10.503068 16 N s 286 -8.467208 13 C s
43 -7.176169 2 N s 160 5.200225 6 C px
130 -5.000129 5 C s 289 -4.698757 13 C pz
305 4.632693 14 H s 217 -4.539789 9 H s
Vector 85 Occ=0.000000D+00 E= 1.793164D-01
MO Center= -4.9D-01, 1.2D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.872399 13 C s 188 -11.272655 7 N s
422 6.999573 19 O s 130 -6.541098 5 C s
155 6.249225 6 C s 288 -5.803467 13 C py
159 -4.539838 6 C s 335 -4.363156 16 N s
190 4.139583 7 N py 14 -3.992056 1 N s
Vector 86 Occ=0.000000D+00 E= 1.899648D-01
MO Center= -4.5D-01, 3.4D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.368728 2 N s 188 8.754630 7 N s
159 -8.020996 6 C s 335 -7.738190 16 N s
422 -4.181478 19 O s 162 4.129472 6 C pz
14 -3.892823 1 N s 191 -3.766203 7 N pz
16 3.650033 1 N py 238 3.363945 10 N px
Vector 87 Occ=0.000000D+00 E= 1.903734D-01
MO Center= -8.8D-02, 3.2D-01, 9.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.452680 10 N s 130 -7.134525 5 C s
335 -6.201182 16 N s 43 4.801796 2 N s
188 4.615482 7 N s 207 3.656957 8 H s
131 3.276709 5 C px 160 3.174824 6 C px
282 -2.894511 13 C s 266 2.701583 12 H s
Vector 88 Occ=0.000000D+00 E= 1.933487D-01
MO Center= 6.5D-01, 1.3D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.493461 2 N s 14 -8.493162 1 N s
188 8.494938 7 N s 237 -7.750214 10 N s
238 5.728754 10 N px 16 4.495241 1 N py
256 3.646687 11 H s 126 3.495335 5 C s
422 -3.404523 19 O s 159 -3.383502 6 C s
Vector 89 Occ=0.000000D+00 E= 2.026526D-01
MO Center= 8.5D-01, 2.6D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.340838 7 N s 159 -9.685928 6 C s
237 8.613148 10 N s 335 -8.533887 16 N s
286 -5.014418 13 C s 162 4.441720 6 C pz
266 3.612201 12 H s 337 3.456083 16 N py
133 3.424082 5 C pz 338 2.971216 16 N pz
Vector 90 Occ=0.000000D+00 E= 2.115542D-01
MO Center= -1.6D-01, -1.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.724410 2 N s 188 6.394426 7 N s
131 4.789588 5 C px 130 3.745948 5 C s
190 -3.335198 7 N py 288 3.321329 13 C py
337 2.959929 16 N py 266 2.813628 12 H s
256 -2.794888 11 H s 155 -2.661471 6 C s
Vector 91 Occ=0.000000D+00 E= 2.164248D-01
MO Center= -7.3D-01, 3.6D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.982978 5 C s 43 -8.654072 2 N s
286 -8.066261 13 C s 159 5.155193 6 C s
188 5.030720 7 N s 422 -4.178875 19 O s
16 -3.680669 1 N py 131 -3.605504 5 C px
266 -3.623335 12 H s 315 3.618476 15 H s
Vector 92 Occ=0.000000D+00 E= 2.222315D-01
MO Center= -2.2D-01, -2.1D-01, -9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.745589 5 C s 286 -13.496117 13 C s
159 9.762455 6 C s 43 -9.224307 2 N s
15 -6.471451 1 N px 132 6.143895 5 C py
288 5.040410 13 C py 133 4.153251 5 C pz
162 -3.905323 6 C pz 188 -3.726925 7 N s
Vector 93 Occ=0.000000D+00 E= 2.328616D-01
MO Center= 1.9D-01, 6.6D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.503593 13 C s 14 6.297810 1 N s
337 -5.770928 16 N py 130 -4.711941 5 C s
188 -4.325885 7 N s 237 -4.192325 10 N s
364 -3.377160 17 O s 393 3.316390 18 O s
282 3.278359 13 C s 133 -2.864517 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.336749D-01
MO Center= -3.4D-01, -1.2D-02, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 8.436949 16 N s 286 -6.828393 13 C s
159 -5.406929 6 C s 188 5.209774 7 N s
160 -4.855285 6 C px 207 -4.730686 8 H s
130 4.225779 5 C s 282 -4.068869 13 C s
238 -3.473577 10 N px 43 3.273140 2 N s
Vector 95 Occ=0.000000D+00 E= 2.410866D-01
MO Center= -6.0D-01, -6.1D-03, -6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.737065 13 C s 335 -4.795609 16 N s
239 -3.974331 10 N py 130 3.757832 5 C s
288 -3.743816 13 C py 15 -3.503678 1 N px
14 -3.415273 1 N s 188 -3.226940 7 N s
131 -3.080000 5 C px 191 -2.850354 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.452250D-01
MO Center= -9.0D-02, -8.6D-02, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.545426 6 C s 286 -9.899048 13 C s
43 -9.398248 2 N s 335 -9.252605 16 N s
160 8.874259 6 C px 240 5.364885 10 N pz
16 -5.319158 1 N py 207 5.142767 8 H s
188 -5.029282 7 N s 237 4.554016 10 N s
Vector 97 Occ=0.000000D+00 E= 2.510348D-01
MO Center= 9.1D-02, 4.2D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.623525 5 C s 159 -17.215780 6 C s
14 -7.284989 1 N s 162 5.211293 6 C pz
189 -4.567009 7 N px 132 4.506896 5 C py
239 4.382956 10 N py 131 -4.016200 5 C px
335 -3.713317 16 N s 133 3.650554 5 C pz
Vector 98 Occ=0.000000D+00 E= 2.560468D-01
MO Center= -5.4D-02, -4.3D-02, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -30.745177 6 C s 130 28.956642 5 C s
188 7.378741 7 N s 132 6.829372 5 C py
335 -6.457718 16 N s 155 -5.932830 6 C s
160 -5.356727 6 C px 15 -5.142192 1 N px
131 -4.338337 5 C px 133 4.224523 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.623648D-01
MO Center= -2.2D-02, 4.0D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.190222 6 C s 130 -7.387718 5 C s
160 6.544255 6 C px 422 -5.786873 19 O s
14 -5.307539 1 N s 238 5.268051 10 N px
217 -5.022754 9 H s 337 4.856252 16 N py
46 4.204739 2 N pz 190 -4.085120 7 N py
Vector 100 Occ=0.000000D+00 E= 2.647603D-01
MO Center= 6.4D-01, -6.5D-03, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.668615 13 C s 335 -10.521316 16 N s
14 -6.416375 1 N s 130 6.344806 5 C s
337 -6.119853 16 N py 188 5.554817 7 N s
393 4.594941 18 O s 132 -4.113497 5 C py
159 -3.938553 6 C s 238 3.846726 10 N px
Vector 101 Occ=0.000000D+00 E= 2.687315D-01
MO Center= 3.3D-01, 3.4D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.395016 5 C s 286 -14.820883 13 C s
335 11.805098 16 N s 14 -10.762357 1 N s
237 -9.697336 10 N s 159 9.055530 6 C s
188 6.046708 7 N s 16 -5.920522 1 N py
238 -5.543163 10 N px 155 4.788743 6 C s
Vector 102 Occ=0.000000D+00 E= 2.754058D-01
MO Center= 3.3D-01, 8.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 36.318335 13 C s 159 -22.624146 6 C s
237 -18.067953 10 N s 14 13.715390 1 N s
43 -10.047843 2 N s 335 9.644057 16 N s
160 -9.344631 6 C px 288 -6.328825 13 C py
289 5.503291 13 C pz 282 4.972070 13 C s
Vector 103 Occ=0.000000D+00 E= 2.813548D-01
MO Center= -3.9D-01, -1.5D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.613749 13 C s 188 -7.009361 7 N s
237 -6.732993 10 N s 288 -5.092188 13 C py
14 4.560916 1 N s 43 -4.298221 2 N s
131 3.095110 5 C px 160 -3.027335 6 C px
335 -2.944133 16 N s 16 2.802676 1 N py
Vector 104 Occ=0.000000D+00 E= 2.838655D-01
MO Center= 7.0D-02, 4.7D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.783750 13 C s 130 -18.831882 5 C s
237 13.599084 10 N s 335 -12.789341 16 N s
14 -5.537276 1 N s 133 -5.438611 5 C pz
190 -4.444794 7 N py 161 -4.342034 6 C py
336 4.083821 16 N px 288 -3.945956 13 C py
Vector 105 Occ=0.000000D+00 E= 2.867749D-01
MO Center= 5.2D-01, 6.0D-02, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.324731 16 N s 237 -15.796372 10 N s
43 10.975101 2 N s 14 -10.096583 1 N s
289 -7.532385 13 C pz 191 6.247277 7 N pz
160 -6.054761 6 C px 286 5.713021 13 C s
315 -5.672480 15 H s 16 5.600279 1 N py
Vector 106 Occ=0.000000D+00 E= 2.905695D-01
MO Center= -6.3D-01, -7.2D-01, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.940298 2 N s 335 -20.261555 16 N s
14 -20.067942 1 N s 237 13.743287 10 N s
286 8.194709 13 C s 159 7.751637 6 C s
44 5.983572 2 N px 188 -5.977568 7 N s
101 -5.914931 4 O s 17 5.537629 1 N pz
Vector 107 Occ=0.000000D+00 E= 3.000937D-01
MO Center= 2.7D-01, -3.7D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.883482 2 N s 335 31.042080 16 N s
130 -21.549654 5 C s 237 -20.079716 10 N s
14 -14.964096 1 N s 240 -10.463232 10 N pz
15 10.281777 1 N px 16 8.217225 1 N py
286 8.232666 13 C s 238 -6.657865 10 N px
Vector 108 Occ=0.000000D+00 E= 3.055413D-01
MO Center= -3.5D-01, 2.5D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 18.561448 13 C s 237 -15.940293 10 N s
130 14.739912 5 C s 14 -13.629868 1 N s
159 -12.192450 6 C s 43 9.819694 2 N s
162 6.347823 6 C pz 188 -6.043528 7 N s
45 5.435073 2 N py 46 5.220099 2 N pz
Vector 109 Occ=0.000000D+00 E= 3.084486D-01
MO Center= 4.6D-01, -4.8D-02, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.630391 2 N s 14 -22.194787 1 N s
335 -16.790987 16 N s 130 14.101238 5 C s
16 11.511522 1 N py 159 -9.344380 6 C s
286 -9.241731 13 C s 45 8.316676 2 N py
237 8.130543 10 N s 336 6.393251 16 N px
Vector 110 Occ=0.000000D+00 E= 3.113624D-01
MO Center= 1.1D-01, -2.3D-01, -8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.589476 2 N s 237 -14.087591 10 N s
335 12.503710 16 N s 286 -12.417542 13 C s
159 11.734365 6 C s 14 -11.454504 1 N s
239 9.275759 10 N py 16 8.468937 1 N py
188 -6.822283 7 N s 130 6.722355 5 C s
Vector 111 Occ=0.000000D+00 E= 3.141529D-01
MO Center= -2.8D-01, -8.7D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 21.796963 16 N s 130 -8.731842 5 C s
43 -8.014502 2 N s 132 -7.219878 5 C py
188 6.257823 7 N s 289 -5.503865 13 C pz
160 5.366833 6 C px 72 5.329565 3 O s
15 -5.139778 1 N px 207 5.136674 8 H s
Vector 112 Occ=0.000000D+00 E= 3.194824D-01
MO Center= 2.1D-01, -2.5D-01, -6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 14.206050 16 N s 159 -8.476318 6 C s
160 -8.222352 6 C px 131 -7.709888 5 C px
266 -7.672363 12 H s 256 6.883740 11 H s
132 5.737854 5 C py 72 5.702023 3 O s
237 -5.714487 10 N s 133 -5.549419 5 C pz
Vector 113 Occ=0.000000D+00 E= 3.212846D-01
MO Center= 5.2D-01, 7.0D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -10.286615 13 C s 188 10.095994 7 N s
159 -9.202831 6 C s 43 8.478827 2 N s
335 8.309312 16 N s 337 7.481948 16 N py
160 -7.089026 6 C px 217 5.364308 9 H s
239 -5.179450 10 N py 393 -4.920977 18 O s
Vector 114 Occ=0.000000D+00 E= 3.305978D-01
MO Center= 2.6D-01, -2.3D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.956839 7 N s 266 7.958992 12 H s
133 7.855506 5 C pz 237 7.287472 10 N s
131 6.811812 5 C px 286 -6.380384 13 C s
265 5.386264 12 H s 422 5.353805 19 O s
15 -5.061999 1 N px 17 4.720387 1 N pz
Vector 115 Occ=0.000000D+00 E= 3.331842D-01
MO Center= 7.6D-02, -4.3D-01, -7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.221554 5 C s 335 11.221391 16 N s
14 10.742520 1 N s 188 -7.901139 7 N s
43 -6.980261 2 N s 131 -6.307785 5 C px
286 -6.116808 13 C s 44 -5.592923 2 N px
266 -5.486571 12 H s 422 5.512694 19 O s
Vector 116 Occ=0.000000D+00 E= 3.343993D-01
MO Center= 3.3D-01, 2.7D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 11.607813 16 N s 289 9.295621 13 C pz
238 -7.042223 10 N px 315 6.874535 15 H s
240 -6.573874 10 N pz 159 -6.303901 6 C s
305 -5.651685 14 H s 266 4.177172 12 H s
188 -4.033270 7 N s 46 3.952191 2 N pz
Vector 117 Occ=0.000000D+00 E= 3.449661D-01
MO Center= -3.4D-01, -9.9D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.689551 2 N s 159 -12.649748 6 C s
335 11.270978 16 N s 101 -10.420118 4 O s
393 -7.105513 18 O s 237 -6.690744 10 N s
16 6.386843 1 N py 286 6.125223 13 C s
17 5.661326 1 N pz 45 -5.166427 2 N py
Vector 118 Occ=0.000000D+00 E= 3.468323D-01
MO Center= 4.7D-01, 2.6D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 16.454347 16 N s 130 -11.839971 5 C s
338 -9.613852 16 N pz 238 -9.006506 10 N px
237 -8.058948 10 N s 286 7.736747 13 C s
131 6.106324 5 C px 14 -5.956428 1 N s
188 -5.673834 7 N s 336 -5.075231 16 N px
Vector 119 Occ=0.000000D+00 E= 3.514715D-01
MO Center= -1.8D-01, 4.2D-01, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.634544 6 C s 188 -11.614856 7 N s
14 -9.651796 1 N s 43 8.835684 2 N s
16 6.589064 1 N py 130 -6.246594 5 C s
305 -5.394134 14 H s 289 5.116703 13 C pz
286 4.673790 13 C s 15 4.333096 1 N px
Vector 120 Occ=0.000000D+00 E= 3.552462D-01
MO Center= 1.4D-01, 2.3D-01, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.245667 7 N s 159 -20.192323 6 C s
422 -11.185675 19 O s 130 9.246971 5 C s
337 -8.178601 16 N py 289 7.341011 13 C pz
44 -7.137014 2 N px 239 7.159047 10 N py
191 -7.012987 7 N pz 315 7.035490 15 H s
Vector 121 Occ=0.000000D+00 E= 3.621717D-01
MO Center= 2.6D-01, 5.0D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 26.728036 10 N s 130 -20.005100 5 C s
335 -15.617699 16 N s 159 14.830838 6 C s
14 -9.468745 1 N s 240 8.416707 10 N pz
286 8.400224 13 C s 289 -7.278327 13 C pz
336 7.305642 16 N px 238 6.978445 10 N px
Vector 122 Occ=0.000000D+00 E= 3.741223D-01
MO Center= -3.0D-01, -1.0D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.891293 5 C s 237 17.202196 10 N s
188 -15.790673 7 N s 335 -15.279533 16 N s
43 -14.464457 2 N s 159 10.090241 6 C s
286 6.035237 13 C s 240 5.684780 10 N pz
162 -5.298955 6 C pz 337 5.254699 16 N py
Vector 123 Occ=0.000000D+00 E= 3.830326D-01
MO Center= 7.1D-02, -7.1D-01, 1.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.433911 1 N s 43 -36.215406 2 N s
130 -22.522393 5 C s 188 -19.287227 7 N s
16 -16.634527 1 N py 286 12.942087 13 C s
237 12.651589 10 N s 45 -10.822314 2 N py
15 -10.066651 1 N px 17 -9.805609 1 N pz
Vector 124 Occ=0.000000D+00 E= 3.923314D-01
MO Center= -3.1D-01, 8.6D-01, -8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.902863 7 N s 286 12.170586 13 C s
422 -8.755141 19 O s 364 -8.680550 17 O s
282 -8.273232 13 C s 155 -7.386141 6 C s
191 -7.414953 7 N pz 190 -6.781431 7 N py
337 -6.512107 16 N py 159 -5.002623 6 C s
Vector 125 Occ=0.000000D+00 E= 4.026483D-01
MO Center= -3.7D-01, -5.0D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.111573 1 N s 43 -16.614378 2 N s
237 -15.968161 10 N s 335 15.086830 16 N s
159 -13.078566 6 C s 101 11.961728 4 O s
44 -8.675820 2 N px 240 -7.391980 10 N pz
239 -5.944980 10 N py 46 5.724645 2 N pz
Vector 126 Occ=0.000000D+00 E= 4.084662D-01
MO Center= 1.5D-01, -3.5D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.290227 2 N s 159 -16.940374 6 C s
286 15.627598 13 C s 237 14.322155 10 N s
14 -12.198734 1 N s 130 -11.476473 5 C s
17 8.198988 1 N pz 335 -7.685453 16 N s
393 7.047397 18 O s 44 6.736596 2 N px
Vector 127 Occ=0.000000D+00 E= 4.190999D-01
MO Center= 4.5D-01, -2.4D-01, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.716589 2 N s 237 -26.177583 10 N s
335 22.493713 16 N s 14 -22.251955 1 N s
15 12.116376 1 N px 45 11.562611 2 N py
16 11.025243 1 N py 130 -9.338745 5 C s
72 -7.718816 3 O s 240 -7.749711 10 N pz
Vector 128 Occ=0.000000D+00 E= 4.320837D-01
MO Center= -3.6D-02, 3.7D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 35.761076 16 N s 237 -18.446623 10 N s
43 -14.525844 2 N s 14 13.806351 1 N s
15 -10.830088 1 N px 238 -10.580523 10 N px
16 -9.620976 1 N py 393 -8.722258 18 O s
130 8.620477 5 C s 336 -8.419374 16 N px
Vector 129 Occ=0.000000D+00 E= 4.388681D-01
MO Center= -3.2D-01, 5.3D-02, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.861257 7 N s 422 -23.002502 19 O s
335 -15.807536 16 N s 364 14.199794 17 O s
72 12.220368 3 O s 14 10.525279 1 N s
337 9.914854 16 N py 101 -8.607040 4 O s
190 -8.631320 7 N py 155 -8.304966 6 C s
Vector 130 Occ=0.000000D+00 E= 4.586121D-01
MO Center= -3.7D-01, 4.7D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.844194 7 N s 422 -23.936043 19 O s
393 12.151726 18 O s 101 10.386230 4 O s
72 -10.251380 3 O s 337 -8.683726 16 N py
191 -8.480394 7 N pz 364 -8.406076 17 O s
44 -8.254080 2 N px 282 -7.593350 13 C s
Vector 131 Occ=0.000000D+00 E= 4.622862D-01
MO Center= 3.4D-01, -1.0D+00, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -16.839415 4 O s 364 -15.925690 17 O s
72 15.686216 3 O s 337 -13.495126 16 N py
393 13.114635 18 O s 44 10.177280 2 N px
46 -9.101071 2 N pz 335 7.936440 16 N s
237 -6.600993 10 N s 286 6.427319 13 C s
Vector 132 Occ=0.000000D+00 E= 4.791716D-01
MO Center= 1.7D-01, 8.0D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.886234 7 N s 130 -11.308272 5 C s
393 11.133544 18 O s 335 -10.387097 16 N s
422 -9.512526 19 O s 43 9.389634 2 N s
337 -8.352892 16 N py 364 -8.343572 17 O s
238 6.489641 10 N px 184 -5.512902 7 N s
Vector 133 Occ=0.000000D+00 E= 5.112699D-01
MO Center= -1.9D-01, 5.7D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 18.819410 16 N s 286 -16.558178 13 C s
422 8.071397 19 O s 282 -7.452841 13 C s
237 -6.441378 10 N s 238 -5.578531 10 N px
43 5.352633 2 N s 233 4.805463 10 N s
155 -4.348241 6 C s 159 -4.312794 6 C s
center of mass
--------------
x = 0.07062836 y = -0.07397673 z = 0.00736355
moments of inertia (a.u.)
------------------
1928.097911832035 -632.270612267840 -391.328462947994
-632.270612267840 2320.741979612969 -119.855311481690
-391.328462947994 -119.855311481690 3452.507428460506
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -50.000000 -50.000000 100.000000
1 1 0 0 -0.958378 -2.483916 -2.483916 4.009454
1 0 1 0 2.421798 2.122043 2.122043 -1.822287
1 0 0 1 -0.543238 0.160166 0.160166 -0.863571
2 2 0 0 -64.934323 -525.773658 -525.773658 986.612993
2 1 1 0 -10.246711 -159.098008 -159.098008 307.949304
2 1 0 1 -4.667252 -98.926165 -98.926165 193.185078
2 0 2 0 -61.952706 -429.530412 -429.530412 797.108118
2 0 1 1 -4.010126 -30.925385 -30.925385 57.840644
2 0 0 2 -55.246220 -137.052479 -137.052479 218.858739
Task times cpu: 1911.8s wall: 1911.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.76e+04 1.77e+04 3.32e+08 1.20e+06 2.21e+07 0 0 1.59e+06
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 2.49e+12 1.68e+10 9.76e+10 0.00e+00 0.00e+00 1.27e+07
bytes remote: 9.84e+08 2.68e+08 1.27e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 57544992 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 26 55
current total bytes 0 0
maximum total bytes 141544 51820520
maximum total K-bytes 142 51821
maximum total M-bytes 1 52
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: 192457.2s wall: 192468.7s
##################### 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.