Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=25943
archive.emsl.pnl.gov:chemdb2/24/71/dft-b3lyp-C5H9N1O4-47222.out-2016-4-18-5:44:45
argument 1 = /people/bylaska/Projects/SNWC/tntjob_47222/dft-C5H9N1O4-47928-2016-4-16-22:38:51.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Projects/SNWC/tntjob_47222
scratch_dir /dev/shm/bylaska
title "swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance "
#vtag= osmiles:OC(=O)CC[C@@H](C(=O)O)N:osmiles
echo
start dft-b3lyp-C5H9N1O4-47222
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
O 2.16129 -2.81176 3.11257
C 2.39956 -1.59476 2.56905
O 2.25347 -0.56027 3.19001
C 2.89853 -1.65937 1.14731
C 4.42840 -1.74449 1.01384
C 5.08651 -2.97944 1.64868
H 4.89088 -3.00873 2.72531
C 4.56686 -4.30700 1.06245
O 3.41330 -4.53325 0.73531
O 5.54090 -5.25192 1.04721
N 6.56811 -2.98026 1.46707
H 2.23475 -3.56546 2.48516
H 2.54628 -0.74711 0.64549
H 2.38782 -2.46702 0.62181
H 4.86845 -0.84068 1.45577
H 4.66732 -1.71495 -0.05799
H 6.36139 -4.80782 1.38583
H 6.95645 -2.14548 1.91573
H 6.78155 -2.85763 0.47074
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 1.576000 2.096000 1.576000 2.096000 2.096000 2.096000 1.172000 2.096000 1.576000 1.576000 2.126000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 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 = node391.local
program = /scratch/nwchem
date = Mon Apr 18 01:42:21 2016
compiled = Fri_Dec_04_13:03:34_2015
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27893
ga revision = 10586
input = /people/bylaska/Projects/SNWC/tntjob_47222/dft-C5H9N1O4-47928-2016-4-16-22:38:51.nw
prefix = dft-b3lyp-C5H9N1O4-47222.
data base = /people/bylaska/Projects/SNWC/tntjob_47222/dft-b3lyp-C5H9N1O4-47222.db
status = startup
nproc = 24
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Projects/SNWC/tntjob_47222
0 scratch = /dev/shm/bylaska
NWChem Input Module
-------------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.82463949 0.03419718 1.42992744
2 C 6.0000 -1.58636949 1.25119718 0.88640744
3 O 8.0000 -1.73245949 2.28568718 1.50736744
4 C 6.0000 -1.08739949 1.18658718 -0.53533256
5 C 6.0000 0.44247051 1.10146718 -0.66880256
6 C 6.0000 1.10058051 -0.13348282 -0.03396256
7 H 1.0000 0.90495051 -0.16277282 1.04266744
8 C 6.0000 0.58093051 -1.46104282 -0.62019256
9 O 8.0000 -0.57262949 -1.68729282 -0.94733256
10 O 8.0000 1.55497051 -2.40596282 -0.63543256
11 N 7.0000 2.58218051 -0.13430282 -0.21557256
12 H 1.0000 -1.75117949 -0.71950282 0.80251744
13 H 1.0000 -1.43964949 2.09884718 -1.03715256
14 H 1.0000 -1.59810949 0.37893718 -1.06083256
15 H 1.0000 0.88252051 2.00527718 -0.22687256
16 H 1.0000 0.68139051 1.13100718 -1.74063256
17 H 1.0000 2.37546051 -1.96186282 -0.29681256
18 H 1.0000 2.97052051 0.70047718 0.23308744
19 H 1.0000 2.79562051 -0.01167282 -1.21190256
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 562.6210700282
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 1.35399
2 Stretch 1 12 0.98341
3 Stretch 2 3 1.21536
4 Stretch 2 4 1.50814
5 Stretch 4 5 1.53804
6 Stretch 4 13 1.09915
7 Stretch 4 14 1.09054
8 Stretch 5 6 1.53663
9 Stretch 5 15 1.09810
10 Stretch 5 16 1.09853
11 Stretch 6 7 1.09465
12 Stretch 6 8 1.54147
13 Stretch 6 11 1.49269
14 Stretch 8 9 1.22021
15 Stretch 8 10 1.35715
16 Stretch 10 17 0.99252
17 Stretch 11 18 1.02419
18 Stretch 11 19 1.02629
19 Bend 1 2 3 122.60290
20 Bend 1 2 4 113.46199
21 Bend 2 1 12 114.81078
22 Bend 2 4 5 114.41058
23 Bend 2 4 13 106.78685
24 Bend 2 4 14 109.33268
25 Bend 3 2 4 123.90999
26 Bend 4 5 6 115.76194
27 Bend 4 5 15 108.55015
28 Bend 4 5 16 107.42858
29 Bend 5 4 13 108.97090
30 Bend 5 4 14 112.52083
31 Bend 5 6 7 110.56688
32 Bend 5 6 8 112.99503
33 Bend 5 6 11 112.04138
34 Bend 6 5 15 108.87974
35 Bend 6 5 16 109.36346
36 Bend 6 8 9 125.47519
37 Bend 6 8 10 111.22035
38 Bend 6 11 18 108.82062
39 Bend 6 11 19 108.93388
40 Bend 7 6 8 106.90312
41 Bend 7 6 11 107.27963
42 Bend 8 6 11 106.73024
43 Bend 8 10 17 106.13757
44 Bend 9 8 10 123.12025
45 Bend 13 4 14 104.15772
46 Bend 15 5 16 106.46195
47 Bend 18 11 19 104.42003
48 Torsion 1 2 4 5 -89.69770
49 Torsion 1 2 4 13 149.65171
50 Torsion 1 2 4 14 37.52962
51 Torsion 2 4 5 6 61.36908
52 Torsion 2 4 5 15 -61.37783
53 Torsion 2 4 5 16 -176.12631
54 Torsion 3 2 1 12 174.54160
55 Torsion 3 2 4 5 88.51755
56 Torsion 3 2 4 13 -32.13303
57 Torsion 3 2 4 14 -144.25512
58 Torsion 4 2 1 12 -7.21663
59 Torsion 4 5 6 7 -60.56964
60 Torsion 4 5 6 8 59.20472
61 Torsion 4 5 6 11 179.81438
62 Torsion 5 6 8 9 -37.67457
63 Torsion 5 6 8 10 147.15014
64 Torsion 5 6 11 18 60.44658
65 Torsion 5 6 11 19 -52.82326
66 Torsion 6 5 4 13 -179.19870
67 Torsion 6 5 4 14 -64.20435
68 Torsion 6 8 10 17 -2.80121
69 Torsion 7 6 5 15 62.00308
70 Torsion 7 6 5 16 177.95606
71 Torsion 7 6 8 9 84.18342
72 Torsion 7 6 8 10 -90.99186
73 Torsion 7 6 11 18 -61.07762
74 Torsion 7 6 11 19 -174.34746
75 Torsion 8 6 5 15 -178.22256
76 Torsion 8 6 5 16 -62.26958
77 Torsion 8 6 11 18 -175.37435
78 Torsion 8 6 11 19 71.35581
79 Torsion 9 8 6 11 -161.26492
80 Torsion 9 8 10 17 -178.11021
81 Torsion 10 8 6 11 23.55979
82 Torsion 11 6 5 15 -57.61290
83 Torsion 11 6 5 16 58.34008
84 Torsion 13 4 5 15 58.05439
85 Torsion 13 4 5 16 -56.69409
86 Torsion 14 4 5 15 173.04874
87 Torsion 14 4 5 16 58.30026
XYZ format geometry
-------------------
19
geometry
O -1.82463949 0.03419718 1.42992744
C -1.58636949 1.25119718 0.88640744
O -1.73245949 2.28568718 1.50736744
C -1.08739949 1.18658718 -0.53533256
C 0.44247051 1.10146718 -0.66880256
C 1.10058051 -0.13348282 -0.03396256
H 0.90495051 -0.16277282 1.04266744
C 0.58093051 -1.46104282 -0.62019256
O -0.57262949 -1.68729282 -0.94733256
O 1.55497051 -2.40596282 -0.63543256
N 2.58218051 -0.13430282 -0.21557256
H -1.75117949 -0.71950282 0.80251744
H -1.43964949 2.09884718 -1.03715256
H -1.59810949 0.37893718 -1.06083256
H 0.88252051 2.00527718 -0.22687256
H 0.68139051 1.13100718 -1.74063256
H 2.37546051 -1.96186282 -0.29681256
H 2.97052051 0.70047718 0.23308744
H 2.79562051 -0.01167282 -1.21190256
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.55866 | 1.35399
3 O | 2 C | 2.29670 | 1.21536
4 C | 2 C | 2.84997 | 1.50814
5 C | 4 C | 2.90647 | 1.53804
6 C | 5 C | 2.90381 | 1.53663
7 H | 6 C | 2.06859 | 1.09465
8 C | 6 C | 2.91295 | 1.54147
9 O | 8 C | 2.30586 | 1.22021
10 O | 8 C | 2.56464 | 1.35715
11 N | 6 C | 2.82077 | 1.49269
12 H | 1 O | 1.85838 | 0.98341
13 H | 4 C | 2.07708 | 1.09915
14 H | 4 C | 2.06082 | 1.09054
15 H | 5 C | 2.07510 | 1.09810
16 H | 5 C | 2.07593 | 1.09853
17 H | 10 O | 1.87559 | 0.99252
18 H | 11 N | 1.93543 | 1.02419
19 H | 11 N | 1.93940 | 1.02629
------------------------------------------------------------------------------
number of included internuclear distances: 18
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 12 H | 114.81
1 O | 2 C | 3 O | 122.60
1 O | 2 C | 4 C | 113.46
3 O | 2 C | 4 C | 123.91
2 C | 4 C | 5 C | 114.41
2 C | 4 C | 13 H | 106.79
2 C | 4 C | 14 H | 109.33
5 C | 4 C | 13 H | 108.97
5 C | 4 C | 14 H | 112.52
13 H | 4 C | 14 H | 104.16
4 C | 5 C | 6 C | 115.76
4 C | 5 C | 15 H | 108.55
4 C | 5 C | 16 H | 107.43
6 C | 5 C | 15 H | 108.88
6 C | 5 C | 16 H | 109.36
15 H | 5 C | 16 H | 106.46
5 C | 6 C | 7 H | 110.57
5 C | 6 C | 8 C | 113.00
5 C | 6 C | 11 N | 112.04
7 H | 6 C | 8 C | 106.90
7 H | 6 C | 11 N | 107.28
8 C | 6 C | 11 N | 106.73
6 C | 8 C | 9 O | 125.48
6 C | 8 C | 10 O | 111.22
9 O | 8 C | 10 O | 123.12
8 C | 10 O | 17 H | 106.14
6 C | 11 N | 18 H | 108.82
6 C | 11 N | 19 H | 108.93
18 H | 11 N | 19 H | 104.42
------------------------------------------------------------------------------
number of included internuclear angles: 29
==============================================================================
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
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.82463949 0.03419718 1.42992744
2 C 6.0000 -1.58636949 1.25119718 0.88640744
3 O 8.0000 -1.73245949 2.28568718 1.50736744
4 C 6.0000 -1.08739949 1.18658718 -0.53533256
5 C 6.0000 0.44247051 1.10146718 -0.66880256
6 C 6.0000 1.10058051 -0.13348282 -0.03396256
7 H 1.0000 0.90495051 -0.16277282 1.04266744
8 C 6.0000 0.58093051 -1.46104282 -0.62019256
9 O 8.0000 -0.57262949 -1.68729282 -0.94733256
10 O 8.0000 1.55497051 -2.40596282 -0.63543256
11 N 7.0000 2.58218051 -0.13430282 -0.21557256
12 H 1.0000 -1.75117949 -0.71950282 0.80251744
13 H 1.0000 -1.43964949 2.09884718 -1.03715256
14 H 1.0000 -1.59810949 0.37893718 -1.06083256
15 H 1.0000 0.88252051 2.00527718 -0.22687256
16 H 1.0000 0.68139051 1.13100718 -1.74063256
17 H 1.0000 2.37546051 -1.96186282 -0.29681256
18 H 1.0000 2.97052051 0.70047718 0.23308744
19 H 1.0000 2.79562051 -0.01167282 -1.21190256
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 562.6210700282
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Basis "ao basis" -> "ao basis" (cartesian)
-----
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
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
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.21318E-06
Largest S eigenvalue : 7.21318E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.21D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -546.26306373
Non-variational initial energy
------------------------------
Total energy = -551.680043
1-e energy = -1862.279237
2-e energy = 747.978123
HOMO = -0.329077
LUMO = -0.004050
Time after variat. SCF: 4.6
Time prior to 1st pass: 4.6
Grid integrated density: 77.998701350978
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250008
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.4410582109 -1.11D+03 3.69D-02 3.80D+00 10.2
d= 0,ls=0.0,diis 2 -550.8657925389 5.75D-01 2.75D-02 1.03D+01 15.7
d= 0,ls=0.0,diis 3 -551.7715940363 -9.06D-01 8.27D-03 5.70D-01 21.2
d= 0,ls=0.0,diis 4 -551.8004439388 -2.88D-02 1.28D-03 2.46D-01 26.8
d= 0,ls=0.0,diis 5 -551.8211637239 -2.07D-02 2.60D-04 6.00D-03 32.4
d= 0,ls=0.0,diis 6 -551.8216274906 -4.64D-04 6.06D-05 6.21D-04 37.9
Resetting Diis
d= 0,ls=0.0,diis 7 -551.8216866539 -5.92D-05 1.66D-05 5.34D-05 43.5
d= 0,ls=0.0,diis 8 -551.8216908210 -4.17D-06 1.73D-05 1.08D-05 49.1
d= 0,ls=0.0,diis 9 -551.8216877734 3.05D-06 1.03D-05 4.48D-05 54.6
d= 0,ls=0.0,diis 10 -551.8216918021 -4.03D-06 1.30D-06 6.62D-07 60.2
d= 0,ls=0.0,diis 11 -551.8216918634 -6.14D-08 3.13D-07 2.25D-08 65.8
Total DFT energy = -551.821691863437
One electron energy = -1868.937774740650
Coulomb energy = 826.291806247524
Exchange-Corr. energy = -71.796793398506
Nuclear repulsion energy = 562.621070028195
Numeric. integr. density = 77.999954207694
Total iterative time = 61.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020005D+01
MO Center= -1.1D+00, 1.2D+00, -5.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565213 4 C s 89 0.452828 4 C s
Vector 11 Occ=2.000000D+00 E=-1.122285D+00
MO Center= 8.7D-01, -1.9D+00, -6.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.395694 10 O s 219 0.265341 9 O s
252 0.246230 10 O s 190 0.230178 8 C s
223 0.153155 9 O s
Vector 12 Occ=2.000000D+00 E=-1.106126D+00
MO Center= -1.7D+00, 6.8D-01, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.423872 1 O s 10 0.263112 1 O s
64 0.238682 3 O s 35 0.220720 2 C s
Vector 13 Occ=2.000000D+00 E=-1.047535D+00
MO Center= 3.9D-01, -1.8D+00, -7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.408089 9 O s 248 -0.323735 10 O s
223 0.291677 9 O s 252 -0.200568 10 O s
Vector 14 Occ=2.000000D+00 E=-1.026834D+00
MO Center= -1.7D+00, 1.4D+00, 1.3D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.421718 3 O s 6 -0.306694 1 O s
68 0.289287 3 O s 10 -0.197873 1 O s
Vector 15 Occ=2.000000D+00 E=-9.423039D-01
MO Center= 2.1D+00, -4.5D-02, -2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.429210 11 N s 151 0.226799 6 C s
281 0.216679 11 N s
Vector 16 Occ=2.000000D+00 E=-8.209621D-01
MO Center= 1.0D-01, 8.6D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.303915 5 C s 93 0.278016 4 C s
277 -0.177122 11 N s
Vector 17 Occ=2.000000D+00 E=-7.425227D-01
MO Center= 3.9D-01, 1.8D-01, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.291736 6 C s 93 -0.246307 4 C s
277 -0.170692 11 N s 190 0.157174 8 C s
Vector 18 Occ=2.000000D+00 E=-6.739036D-01
MO Center= 7.9D-02, 4.8D-01, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.296622 5 C s 35 -0.185836 2 C s
190 -0.175045 8 C s
Vector 19 Occ=2.000000D+00 E=-6.295230D-01
MO Center= -1.5D+00, 3.2D-01, 9.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.296242 1 O py 35 0.203469 2 C s
4 0.201984 1 O py 12 0.185781 1 O py
302 -0.158530 12 H s
Vector 20 Occ=2.000000D+00 E=-6.245248D-01
MO Center= 1.3D+00, -1.8D+00, -5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.284093 10 O px 190 -0.227372 8 C s
245 0.193976 10 O px 253 0.187281 10 O px
Vector 21 Occ=2.000000D+00 E=-5.815598D-01
MO Center= 1.4D+00, -2.5D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.159804 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.264655D-01
MO Center= -4.3D-01, 8.2D-01, -2.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.194629 2 C s 96 0.181925 4 C pz
Vector 23 Occ=2.000000D+00 E=-5.197742D-01
MO Center= 1.1D+00, -3.9D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.208188 11 N px 101 -0.187818 4 C s
152 -0.179666 6 C px
Vector 24 Occ=2.000000D+00 E=-5.036525D-01
MO Center= 1.1D-01, 2.9D-01, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.272681 4 C s 159 -0.206651 6 C s
124 -0.169892 5 C py
Vector 25 Occ=2.000000D+00 E=-4.863818D-01
MO Center= 1.8D-01, -3.0D-01, -2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.280625 4 C s 220 0.182926 9 O px
223 -0.179279 9 O s 43 -0.156700 2 C s
Vector 26 Occ=2.000000D+00 E=-4.756973D-01
MO Center= 5.2D-01, -5.1D-01, -3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.167043 9 O px
Vector 27 Occ=2.000000D+00 E=-4.659212D-01
MO Center= -9.0D-02, -2.9D-01, -4.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.161703 8 C pz
Vector 28 Occ=2.000000D+00 E=-4.605999D-01
MO Center= -1.0D+00, 9.7D-01, 7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.213404 3 O s 66 0.204620 3 O py
64 0.196667 3 O s 37 -0.165383 2 C py
Vector 29 Occ=2.000000D+00 E=-4.428195D-01
MO Center= -1.8D-02, 2.9D-01, 1.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.135181 1 O px 125 -0.131764 5 C pz
Vector 30 Occ=2.000000D+00 E=-4.179219D-01
MO Center= -2.6D-01, 3.9D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.135387 3 O py 154 -0.134620 6 C pz
9 0.126263 1 O pz
Vector 31 Occ=2.000000D+00 E=-4.110166D-01
MO Center= 4.1D-01, -2.4D-01, -3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.158498 5 C pz 251 0.151665 10 O pz
Vector 32 Occ=2.000000D+00 E=-4.007252D-01
MO Center= -3.5D-01, 3.0D-01, -8.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.184823 5 C s 94 -0.178187 4 C px
123 0.172886 5 C px 7 0.166471 1 O px
11 0.151759 1 O px
Vector 33 Occ=2.000000D+00 E=-3.934289D-01
MO Center= 1.2D-01, 1.5D-01, -3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.185271 2 C s 101 -0.161913 4 C s
332 -0.152809 15 H s 124 -0.151319 5 C py
Vector 34 Occ=2.000000D+00 E=-3.672732D-01
MO Center= -1.0D+00, 6.5D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.242293 1 O pz 13 0.195990 1 O pz
5 0.167500 1 O pz 95 -0.154094 4 C py
Vector 35 Occ=2.000000D+00 E=-3.479039D-01
MO Center= 5.0D-01, -1.9D+00, -6.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.294141 10 O pz 222 0.278001 9 O pz
255 -0.268783 10 O pz 226 0.244125 9 O pz
130 -0.242876 5 C s 198 0.221023 8 C s
247 -0.201149 10 O pz 218 0.190327 9 O pz
Vector 36 Occ=2.000000D+00 E=-3.307745D-01
MO Center= -1.6D+00, 1.1D+00, 1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.292731 1 O px 65 -0.287311 3 O px
11 0.278367 1 O px 69 -0.249049 3 O px
3 0.201055 1 O px 61 -0.196230 3 O px
Vector 37 Occ=2.000000D+00 E=-3.175148D-01
MO Center= 1.5D+00, -4.5D-01, -3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.219872 11 N py 283 0.218578 11 N py
221 0.181038 9 O py 225 0.167547 9 O py
281 -0.167978 11 N s 275 0.153176 11 N py
278 -0.153484 11 N px
Vector 38 Occ=2.000000D+00 E=-3.023656D-01
MO Center= 3.5D-01, -8.2D-01, -4.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.293213 9 O py 225 0.276926 9 O py
217 0.203965 9 O py 43 -0.178474 2 C s
279 -0.156169 11 N py
Vector 39 Occ=2.000000D+00 E=-2.839354D-01
MO Center= -1.5D+00, 1.7D+00, 1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.455046 4 C s 67 -0.321659 3 O pz
71 -0.291268 3 O pz 159 -0.279572 6 C s
63 -0.222941 3 O pz 43 -0.162597 2 C s
66 0.159679 3 O py
Vector 40 Occ=0.000000D+00 E=-4.870335D-02
MO Center= 1.2D+00, -4.7D-01, -4.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -0.752799 7 H s 101 0.742511 4 C s
162 0.627436 6 C pz 198 0.556075 8 C s
344 -0.453448 16 H s 285 0.407430 11 N s
281 0.399439 11 N s 131 0.394898 5 C px
364 -0.384788 18 H s 43 0.350121 2 C s
Vector 41 Occ=0.000000D+00 E=-2.511923D-02
MO Center= 1.5D+00, 8.3D-02, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.437800 6 C s 160 1.174445 6 C px
198 0.988955 8 C s 101 -0.922300 4 C s
130 0.830029 5 C s 285 -0.828985 11 N s
344 -0.832299 16 H s 374 -0.796424 19 H s
43 0.664872 2 C s 364 -0.666397 18 H s
Vector 42 Occ=0.000000D+00 E=-1.619154D-02
MO Center= -7.6D-02, 1.1D+00, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.262320 4 C s 159 -0.820654 6 C s
314 -0.821580 13 H s 364 0.747484 18 H s
344 -0.735779 16 H s 160 -0.652561 6 C px
324 -0.487987 14 H s 133 -0.474508 5 C pz
178 0.429459 7 H s 334 0.431554 15 H s
Vector 43 Occ=0.000000D+00 E=-2.185211D-03
MO Center= -1.0D+00, 1.8D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.274392 4 C s 198 2.235885 8 C s
178 -1.698394 7 H s 43 1.632010 2 C s
162 1.072586 6 C pz 314 -0.962262 13 H s
131 0.827633 5 C px 200 0.753568 8 C py
304 -0.702400 12 H s 159 -0.698774 6 C s
Vector 44 Occ=0.000000D+00 E= 8.935029D-04
MO Center= 1.1D+00, 4.1D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.140195 5 C s 198 -1.822963 8 C s
334 -1.691004 15 H s 314 -1.564609 13 H s
159 1.518733 6 C s 178 1.396783 7 H s
354 1.185805 17 H s 162 -1.132753 6 C pz
103 1.105675 4 C py 101 -0.788857 4 C s
Vector 45 Occ=0.000000D+00 E= 1.044988D-03
MO Center= 1.5D+00, 7.1D-01, -6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.104259 4 C s 344 -1.743378 16 H s
374 -1.239356 19 H s 364 1.203301 18 H s
159 -1.073685 6 C s 133 -1.054156 5 C pz
334 1.019691 15 H s 198 0.517655 8 C s
324 -0.514289 14 H s 178 0.476159 7 H s
Vector 46 Occ=0.000000D+00 E= 2.683288D-02
MO Center= 1.7D-01, -1.2D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.677962 6 C s 101 5.287192 4 C s
130 -4.751930 5 C s 198 3.587176 8 C s
178 3.013604 7 H s 344 2.545647 16 H s
324 -2.484832 14 H s 160 1.876256 6 C px
364 -1.411485 18 H s 103 -1.324958 4 C py
Vector 47 Occ=0.000000D+00 E= 2.978119D-02
MO Center= 5.7D-01, 1.5D-01, -6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.089677 4 C s 159 -3.968246 6 C s
314 -3.852662 13 H s 198 2.579471 8 C s
130 -2.397348 5 C s 103 2.155096 4 C py
354 -2.040513 17 H s 131 1.612376 5 C px
132 -1.522694 5 C py 43 -1.414179 2 C s
Vector 48 Occ=0.000000D+00 E= 3.460774D-02
MO Center= 1.5D-01, 5.6D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.850125 4 C s 43 -4.815481 2 C s
334 3.028895 15 H s 344 -2.632745 16 H s
324 -2.563714 14 H s 133 -2.394396 5 C pz
178 -2.005507 7 H s 104 1.902873 4 C pz
162 1.909370 6 C pz 285 1.802073 11 N s
Vector 49 Occ=0.000000D+00 E= 4.340642D-02
MO Center= 3.7D-01, 2.2D-02, -4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.845244 4 C s 43 -4.737897 2 C s
178 4.156341 7 H s 314 3.963855 13 H s
103 -3.914385 4 C py 324 -3.387022 14 H s
334 -3.187678 15 H s 159 -3.065354 6 C s
132 2.336790 5 C py 162 -2.197612 6 C pz
Vector 50 Occ=0.000000D+00 E= 4.736359D-02
MO Center= 8.1D-01, 9.2D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.111153 8 C s 344 -4.254648 16 H s
161 4.022969 6 C py 334 3.986155 15 H s
133 -3.135031 5 C pz 130 -2.351895 5 C s
162 2.323817 6 C pz 364 -2.164682 18 H s
324 2.039898 14 H s 374 1.827394 19 H s
Vector 51 Occ=0.000000D+00 E= 6.450827D-02
MO Center= 4.4D-01, 4.3D-01, 8.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.305469 2 C s 285 -4.124941 11 N s
344 -3.632998 16 H s 131 3.566471 5 C px
160 3.484085 6 C px 102 3.357164 4 C px
314 3.022825 13 H s 198 2.863286 8 C s
46 -2.686900 2 C pz 354 -2.296446 17 H s
Vector 52 Occ=0.000000D+00 E= 7.230009D-02
MO Center= 4.6D-01, -4.0D-01, -9.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 4.407292 14 H s 43 3.760420 2 C s
285 -3.713962 11 N s 160 3.355685 6 C px
314 -3.095022 13 H s 103 2.765026 4 C py
364 -2.400844 18 H s 200 1.893772 8 C py
131 1.798933 5 C px 334 1.594880 15 H s
Vector 53 Occ=0.000000D+00 E= 7.585629D-02
MO Center= 6.6D-02, 6.1D-01, 1.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.100449 4 C s 43 -4.484505 2 C s
198 3.781699 8 C s 285 -3.377493 11 N s
324 -2.973094 14 H s 374 -2.861299 19 H s
344 2.614264 16 H s 178 -2.460332 7 H s
334 -2.451537 15 H s 160 2.242349 6 C px
Vector 54 Occ=0.000000D+00 E= 8.190498D-02
MO Center= -9.1D-02, -3.2D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.275159 8 C s 43 13.204630 2 C s
130 -8.459267 5 C s 101 -8.237360 4 C s
161 6.129474 6 C py 200 5.570553 8 C py
285 -4.704646 11 N s 160 4.607571 6 C px
104 -3.834247 4 C pz 178 -3.556337 7 H s
Vector 55 Occ=0.000000D+00 E= 8.922706D-02
MO Center= 1.9D-01, 6.2D-01, -7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.503058 4 C s 160 5.272265 6 C px
104 3.604344 4 C pz 43 -3.438803 2 C s
285 -2.871235 11 N s 103 -2.712082 4 C py
161 -2.661104 6 C py 314 2.316031 13 H s
374 -1.989617 19 H s 72 -1.807411 3 O s
Vector 56 Occ=0.000000D+00 E= 9.072877D-02
MO Center= -2.7D-01, 6.6D-03, -5.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.654864 4 C s 159 -5.608142 6 C s
160 -5.161408 6 C px 131 4.394519 5 C px
43 3.823013 2 C s 130 -3.610367 5 C s
285 2.722565 11 N s 198 2.457145 8 C s
364 2.358746 18 H s 304 -2.345006 12 H s
Vector 57 Occ=0.000000D+00 E= 9.856923D-02
MO Center= 9.5D-02, -2.7D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.876502 8 C s 130 -7.181028 5 C s
159 -6.643355 6 C s 101 6.560158 4 C s
43 4.980204 2 C s 178 -2.541761 7 H s
285 2.457450 11 N s 201 2.287754 8 C pz
131 2.260816 5 C px 102 1.865092 4 C px
Vector 58 Occ=0.000000D+00 E= 1.008278D-01
MO Center= -2.2D-01, -4.6D-01, 2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.409213 4 C s 159 -9.117471 6 C s
43 -6.048640 2 C s 130 -5.981551 5 C s
198 5.770574 8 C s 162 5.363662 6 C pz
131 4.727211 5 C px 102 3.850706 4 C px
178 -3.189596 7 H s 285 3.087570 11 N s
Vector 59 Occ=0.000000D+00 E= 1.020233D-01
MO Center= 3.7D-01, 1.2D+00, -5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.352011 5 C s 159 6.659700 6 C s
198 -4.985418 8 C s 334 -4.241363 15 H s
43 3.765615 2 C s 199 -3.528116 8 C px
344 -3.277691 16 H s 285 -3.109637 11 N s
161 -2.750458 6 C py 314 -2.631858 13 H s
Vector 60 Occ=0.000000D+00 E= 1.092564D-01
MO Center= 4.1D-01, 5.9D-01, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.183654 4 C s 159 -4.140979 6 C s
103 3.990271 4 C py 178 3.790246 7 H s
314 -3.715506 13 H s 160 -3.589222 6 C px
344 -3.461696 16 H s 198 -3.136557 8 C s
43 -3.095310 2 C s 162 -2.896059 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.126499D-01
MO Center= -6.7D-02, 4.3D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.969050 4 C s 198 13.261665 8 C s
43 -12.225270 2 C s 159 -10.941615 6 C s
130 -9.165168 5 C s 161 6.545533 6 C py
104 6.187356 4 C pz 133 -5.327011 5 C pz
46 4.048093 2 C pz 199 3.175224 8 C px
Vector 62 Occ=0.000000D+00 E= 1.204373D-01
MO Center= 1.9D-02, 3.0D-01, -6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.691196 4 C s 159 -12.400462 6 C s
131 7.043332 5 C px 130 -6.086448 5 C s
43 -4.720195 2 C s 133 3.503473 5 C pz
344 3.049619 16 H s 354 2.839578 17 H s
161 -2.750412 6 C py 102 2.633407 4 C px
Vector 63 Occ=0.000000D+00 E= 1.296779D-01
MO Center= 4.9D-01, 1.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.388590 8 C s 101 14.473886 4 C s
159 -14.317226 6 C s 130 -13.274106 5 C s
43 -13.013554 2 C s 161 8.560511 6 C py
178 7.908786 7 H s 132 6.340252 5 C py
334 -5.791772 15 H s 103 -4.885897 4 C py
Vector 64 Occ=0.000000D+00 E= 1.349834D-01
MO Center= 8.0D-02, 1.1D+00, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 8.180211 16 H s 133 7.202692 5 C pz
161 -5.408417 6 C py 314 -5.386880 13 H s
160 4.862222 6 C px 198 -4.283202 8 C s
162 -4.024871 6 C pz 101 3.788677 4 C s
103 3.188787 4 C py 104 -2.201151 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.363140D-01
MO Center= 6.0D-01, 1.9D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.591470 5 C s 159 9.506045 6 C s
198 -7.156846 8 C s 160 5.965976 6 C px
285 -5.860468 11 N s 43 -5.825972 2 C s
102 -4.633817 4 C px 131 -4.588705 5 C px
199 -4.445239 8 C px 46 3.827166 2 C pz
Vector 66 Occ=0.000000D+00 E= 1.386723D-01
MO Center= -6.9D-01, 1.4D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.783819 4 C s 159 -10.564842 6 C s
324 -10.180785 14 H s 103 -7.089336 4 C py
178 6.571528 7 H s 314 4.664877 13 H s
131 4.541801 5 C px 133 4.139834 5 C pz
199 -4.040081 8 C px 161 -3.733669 6 C py
Vector 67 Occ=0.000000D+00 E= 1.440250D-01
MO Center= -1.2D-04, -3.9D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.525418 4 C s 324 -6.477733 14 H s
162 5.577581 6 C pz 43 -4.632756 2 C s
103 -4.603841 4 C py 304 4.531602 12 H s
45 4.204950 2 C py 131 3.931678 5 C px
159 -3.711129 6 C s 178 -3.217826 7 H s
Vector 68 Occ=0.000000D+00 E= 1.488334D-01
MO Center= 1.1D+00, -9.2D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.677470 4 C s 159 -15.192981 6 C s
198 13.643516 8 C s 130 -12.234024 5 C s
162 8.600990 6 C pz 43 -5.898645 2 C s
178 -5.519918 7 H s 102 5.364804 4 C px
133 -4.633246 5 C pz 161 4.603256 6 C py
Vector 69 Occ=0.000000D+00 E= 1.520979D-01
MO Center= -5.8D-01, 8.3D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.656001 2 C s 101 -16.968038 4 C s
130 -10.899389 5 C s 104 -7.254398 4 C pz
314 -6.163386 13 H s 198 5.657283 8 C s
46 -5.319646 2 C pz 324 4.588540 14 H s
103 4.282968 4 C py 161 3.406029 6 C py
Vector 70 Occ=0.000000D+00 E= 1.585173D-01
MO Center= -2.2D-01, 4.5D-01, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.675571 2 C s 101 -11.745402 4 C s
198 -10.659933 8 C s 102 9.415336 4 C px
161 -7.237143 6 C py 46 -6.866551 2 C pz
104 -6.436234 4 C pz 314 5.308597 13 H s
103 -5.178591 4 C py 131 4.474670 5 C px
Vector 71 Occ=0.000000D+00 E= 1.605108D-01
MO Center= 3.7D-01, 8.8D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.878025 6 C s 101 16.250011 4 C s
130 -12.731716 5 C s 102 9.209100 4 C px
132 -9.092300 5 C py 334 6.854810 15 H s
324 5.145480 14 H s 131 4.531170 5 C px
103 4.418603 4 C py 104 3.402125 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.675732D-01
MO Center= 1.5D+00, 9.7D-01, 5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.912081 4 C s 159 -17.982917 6 C s
130 -10.519137 5 C s 131 9.200592 5 C px
334 -7.128068 15 H s 102 6.745051 4 C px
198 6.543351 8 C s 285 4.953214 11 N s
364 3.572498 18 H s 344 3.541297 16 H s
Vector 73 Occ=0.000000D+00 E= 1.779114D-01
MO Center= 9.6D-01, 5.9D-02, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.582351 5 C s 43 10.098680 2 C s
198 8.320967 8 C s 159 -5.768719 6 C s
285 4.256847 11 N s 344 3.557994 16 H s
374 -3.536633 19 H s 200 3.143895 8 C py
132 2.909649 5 C py 126 2.735509 5 C s
Vector 74 Occ=0.000000D+00 E= 1.888086D-01
MO Center= -6.1D-03, 2.3D-02, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.659012 8 C s 130 -12.951643 5 C s
159 -12.449345 6 C s 43 10.074764 2 C s
101 9.441110 4 C s 131 6.357924 5 C px
102 5.283734 4 C px 285 -5.241432 11 N s
160 4.020161 6 C px 200 3.982851 8 C py
Vector 75 Occ=0.000000D+00 E= 1.947495D-01
MO Center= 4.0D-01, 3.0D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.910891 4 C s 159 -15.851308 6 C s
131 11.377848 5 C px 132 -8.426295 5 C py
130 -7.571307 5 C s 103 6.427125 4 C py
102 6.343658 4 C px 324 4.631379 14 H s
287 -3.050346 11 N py 314 -2.924505 13 H s
Vector 76 Occ=0.000000D+00 E= 2.065292D-01
MO Center= 1.3D+00, 1.7D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.226626 4 C s 43 -31.694180 2 C s
198 23.166013 8 C s 159 -19.409887 6 C s
130 -12.260541 5 C s 162 11.488402 6 C pz
104 11.282322 4 C pz 161 8.158092 6 C py
46 6.817196 2 C pz 178 -5.529673 7 H s
Vector 77 Occ=0.000000D+00 E= 2.092799D-01
MO Center= 9.8D-02, 6.0D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 11.768966 5 C pz 131 9.410379 5 C px
101 8.323604 4 C s 161 -8.150389 6 C py
104 -7.848331 4 C pz 43 6.912335 2 C s
159 -6.367969 6 C s 102 5.869684 4 C px
344 5.664467 16 H s 198 -5.023569 8 C s
Vector 78 Occ=0.000000D+00 E= 2.117751D-01
MO Center= 7.3D-02, -1.7D-02, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.712874 8 C s 130 -19.050058 5 C s
43 17.494947 2 C s 159 -10.856015 6 C s
161 10.888162 6 C py 133 -6.059122 5 C pz
160 5.327590 6 C px 102 4.479596 4 C px
344 -4.427554 16 H s 200 4.085804 8 C py
Vector 79 Occ=0.000000D+00 E= 2.232535D-01
MO Center= 9.1D-01, 5.6D-02, -4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.230182 4 C s 159 -17.678914 6 C s
131 13.161579 5 C px 198 13.180318 8 C s
130 -10.727637 5 C s 285 -9.661342 11 N s
102 9.307367 4 C px 160 6.534313 6 C px
162 6.319340 6 C pz 132 -5.311724 5 C py
Vector 80 Occ=0.000000D+00 E= 2.263903D-01
MO Center= 4.8D-02, -2.2D-02, 7.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.276283 2 C s 198 23.106388 8 C s
101 -21.842836 4 C s 130 -17.059089 5 C s
161 11.028197 6 C py 104 -7.319713 4 C pz
200 5.765417 8 C py 132 5.417311 5 C py
46 -4.745408 2 C pz 162 4.535931 6 C pz
Vector 81 Occ=0.000000D+00 E= 2.366120D-01
MO Center= 1.0D+00, -5.0D-01, 1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.666039 2 C s 101 -12.950002 4 C s
130 -9.683378 5 C s 162 -9.339318 6 C pz
178 8.058348 7 H s 104 -7.390716 4 C pz
198 5.554132 8 C s 132 5.336939 5 C py
102 4.813826 4 C px 126 4.445244 5 C s
Vector 82 Occ=0.000000D+00 E= 2.459586D-01
MO Center= 1.4D-01, -1.0D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.517685 6 C s 130 14.895399 5 C s
43 -14.498588 2 C s 101 -11.262312 4 C s
102 -8.486571 4 C px 131 -7.673449 5 C px
198 -6.761151 8 C s 160 -4.690468 6 C px
46 3.322407 2 C pz 162 -3.301956 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.479063D-01
MO Center= -9.0D-01, 5.5D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.718355 2 C s 198 -14.852079 8 C s
101 -12.500376 4 C s 103 8.493218 4 C py
159 8.020677 6 C s 130 6.968397 5 C s
132 -6.613753 5 C py 161 -5.834119 6 C py
314 -5.208978 13 H s 104 -4.879119 4 C pz
Vector 84 Occ=0.000000D+00 E= 2.554889D-01
MO Center= -3.7D-01, -3.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.243339 2 C s 101 -27.226402 4 C s
159 9.579518 6 C s 104 -7.311486 4 C pz
46 -6.515809 2 C pz 194 4.955236 8 C s
126 -4.474824 5 C s 324 -4.002108 14 H s
44 3.745418 2 C px 227 -3.636135 9 O s
Vector 85 Occ=0.000000D+00 E= 2.574749D-01
MO Center= 4.2D-02, -2.7D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.084098 6 C px 159 8.730365 6 C s
43 8.149782 2 C s 101 -6.855773 4 C s
285 -6.031554 11 N s 199 -5.629151 8 C px
130 5.113785 5 C s 131 -4.764337 5 C px
97 3.782099 4 C s 102 -3.731707 4 C px
Vector 86 Occ=0.000000D+00 E= 2.723722D-01
MO Center= 9.6D-02, -6.3D-01, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.506375 8 C s 101 27.137859 4 C s
130 -25.219634 5 C s 159 -23.909682 6 C s
43 -10.094189 2 C s 285 9.606663 11 N s
161 8.274879 6 C py 200 7.524861 8 C py
363 -3.995591 18 H s 227 -3.899999 9 O s
Vector 87 Occ=0.000000D+00 E= 2.763713D-01
MO Center= 5.0D-01, 1.2D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.267711 6 C s 130 17.678634 5 C s
160 12.996565 6 C px 101 -12.599947 4 C s
285 -11.752638 11 N s 131 -10.612869 5 C px
43 -8.308731 2 C s 102 -7.356526 4 C px
178 -5.714753 7 H s 104 3.545790 4 C pz
Vector 88 Occ=0.000000D+00 E= 2.853067D-01
MO Center= -1.2D-01, -1.8D+00, -9.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.167377 2 C s 101 -13.200910 4 C s
285 -11.638332 11 N s 159 7.279339 6 C s
198 -6.557829 8 C s 130 5.693837 5 C s
104 -4.415282 4 C pz 14 -2.896274 1 O s
46 -2.777086 2 C pz 131 2.757194 5 C px
Vector 89 Occ=0.000000D+00 E= 2.888105D-01
MO Center= -6.3D-01, 4.1D-01, 7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.852731 4 C s 159 -13.184002 6 C s
130 -10.831290 5 C s 131 8.840731 5 C px
198 7.100821 8 C s 162 6.158605 6 C pz
102 6.066471 4 C px 132 -4.910613 5 C py
103 4.106016 4 C py 45 -3.108014 2 C py
Vector 90 Occ=0.000000D+00 E= 2.924711D-01
MO Center= 5.6D-02, 2.6D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.153712 11 N s 101 6.639612 4 C s
198 -6.562667 8 C s 43 -5.243551 2 C s
160 -4.596711 6 C px 159 -4.367435 6 C s
256 3.795616 10 O s 194 -3.036834 8 C s
200 -2.836597 8 C py 46 2.559635 2 C pz
Vector 91 Occ=0.000000D+00 E= 2.967169D-01
MO Center= -4.9D-01, -6.7D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.315563 4 C s 159 -15.354185 6 C s
103 -11.374943 4 C py 160 9.026078 6 C px
130 -8.799443 5 C s 198 8.678883 8 C s
43 -7.650361 2 C s 324 -5.844380 14 H s
314 5.775227 13 H s 39 -4.236559 2 C s
Vector 92 Occ=0.000000D+00 E= 3.030644D-01
MO Center= -1.1D-01, -9.4D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.427349 4 C s 43 -20.066075 2 C s
159 -10.440853 6 C s 198 7.197421 8 C s
285 5.703502 11 N s 46 4.376738 2 C pz
160 -4.257905 6 C px 130 -3.963368 5 C s
200 3.573545 8 C py 131 2.966982 5 C px
Vector 93 Occ=0.000000D+00 E= 3.084738D-01
MO Center= -1.4D-01, -6.1D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.372797 4 C s 159 -10.882106 6 C s
162 7.359216 6 C pz 131 6.636644 5 C px
130 -5.823363 5 C s 285 5.176225 11 N s
161 -4.031089 6 C py 201 -3.927178 8 C pz
303 -3.842037 12 H s 14 3.153995 1 O s
Vector 94 Occ=0.000000D+00 E= 3.119328D-01
MO Center= -1.5D+00, 1.0D+00, 8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.014585 4 C s 159 -24.417009 6 C s
198 13.812132 8 C s 130 -12.056120 5 C s
43 -11.464695 2 C s 131 9.745394 5 C px
102 7.798641 4 C px 162 6.074319 6 C pz
104 4.759662 4 C pz 44 -3.964195 2 C px
Vector 95 Occ=0.000000D+00 E= 3.150969D-01
MO Center= -2.1D-01, 2.5D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.602144 4 C s 43 -16.219494 2 C s
159 -12.489361 6 C s 130 -7.057773 5 C s
198 6.766051 8 C s 160 -5.549785 6 C px
161 4.797157 6 C py 162 4.246618 6 C pz
256 4.056266 10 O s 126 -3.593446 5 C s
Vector 96 Occ=0.000000D+00 E= 3.273689D-01
MO Center= -1.1D+00, 6.0D-01, 8.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.876074 4 C s 43 -15.149201 2 C s
159 -12.193691 6 C s 131 6.904257 5 C px
160 -6.671502 6 C px 103 -6.273984 4 C py
178 6.163352 7 H s 45 4.748334 2 C py
334 -4.713061 15 H s 104 3.884478 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.337215D-01
MO Center= -3.9D-01, -3.5D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.427502 4 C s 198 12.621007 8 C s
159 -11.569149 6 C s 43 -7.526342 2 C s
130 -5.972165 5 C s 285 -5.378745 11 N s
103 5.328413 4 C py 132 -5.034700 5 C py
314 -4.503933 13 H s 161 4.192592 6 C py
Vector 98 Occ=0.000000D+00 E= 3.409429D-01
MO Center= -2.9D-02, 1.6D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 20.830057 11 N s 130 -15.273415 5 C s
43 11.999287 2 C s 159 -8.582520 6 C s
101 -6.192418 4 C s 198 5.738067 8 C s
373 -5.641857 19 H s 14 -5.605857 1 O s
46 -5.121113 2 C pz 303 4.143512 12 H s
Vector 99 Occ=0.000000D+00 E= 3.498364D-01
MO Center= -5.3D-01, -1.3D-02, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.247352 6 C s 101 -31.458427 4 C s
130 27.872354 5 C s 198 -13.694382 8 C s
102 -9.849905 4 C px 160 -8.354593 6 C px
131 -6.878056 5 C px 177 -4.962528 7 H s
103 4.756125 4 C py 178 -4.693565 7 H s
Vector 100 Occ=0.000000D+00 E= 3.533276D-01
MO Center= -1.5D-01, -2.7D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -18.830388 4 C s 43 17.812905 2 C s
256 7.809863 10 O s 198 -7.769127 8 C s
72 -5.543107 3 O s 162 -5.150974 6 C pz
130 -4.833159 5 C s 324 4.620462 14 H s
103 4.514854 4 C py 353 -4.063502 17 H s
Vector 101 Occ=0.000000D+00 E= 3.658989D-01
MO Center= -3.9D-01, 6.9D-01, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.416353 5 C s 198 -21.219522 8 C s
159 13.054461 6 C s 101 12.948974 4 C s
43 -10.994111 2 C s 161 -8.833565 6 C py
14 -6.341044 1 O s 104 5.424149 4 C pz
200 -4.885730 8 C py 177 -4.511417 7 H s
Vector 102 Occ=0.000000D+00 E= 3.774781D-01
MO Center= -5.3D-01, 1.6D-01, -1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.849533 4 C s 43 -22.166455 2 C s
159 -18.462146 6 C s 132 -11.561644 5 C py
104 9.154667 4 C pz 256 7.722712 10 O s
285 7.432695 11 N s 160 -7.337392 6 C px
198 -7.144514 8 C s 131 7.063503 5 C px
Vector 103 Occ=0.000000D+00 E= 3.932417D-01
MO Center= 9.3D-01, -4.7D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.033158 4 C s 285 14.017078 11 N s
159 -8.233327 6 C s 256 -7.925630 10 O s
43 -6.247048 2 C s 199 5.432376 8 C px
373 -5.149894 19 H s 162 4.635962 6 C pz
130 -4.367173 5 C s 227 4.169309 9 O s
Vector 104 Occ=0.000000D+00 E= 3.955765D-01
MO Center= 1.6D-02, -7.1D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.005369 2 C s 101 -10.544116 4 C s
14 -9.994704 1 O s 198 8.815412 8 C s
256 -7.808490 10 O s 303 6.052369 12 H s
103 -5.215480 4 C py 130 -5.163636 5 C s
314 4.612570 13 H s 126 -3.735115 5 C s
Vector 105 Occ=0.000000D+00 E= 4.032064D-01
MO Center= -6.8D-02, 4.9D-01, 5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.563750 4 C s 159 -15.019153 6 C s
43 13.830590 2 C s 131 11.645166 5 C px
285 -8.829690 11 N s 102 8.093917 4 C px
133 7.379521 5 C pz 161 -6.399539 6 C py
160 5.617132 6 C px 14 -5.339943 1 O s
Vector 106 Occ=0.000000D+00 E= 4.181520D-01
MO Center= -5.0D-01, 6.6D-01, 6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.830388 2 C s 159 -8.658531 6 C s
131 8.122964 5 C px 39 7.407784 2 C s
103 7.317145 4 C py 227 7.216032 9 O s
72 -6.876878 3 O s 130 -5.828300 5 C s
14 -5.654997 1 O s 102 5.496787 4 C px
Vector 107 Occ=0.000000D+00 E= 4.284580D-01
MO Center= 1.3D-02, 4.4D-01, -1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.499285 4 C s 285 9.777289 11 N s
43 -9.316685 2 C s 97 7.049313 4 C s
159 -6.909746 6 C s 194 -5.043607 8 C s
126 -4.648270 5 C s 178 4.167021 7 H s
162 -3.876763 6 C pz 72 3.504758 3 O s
Vector 108 Occ=0.000000D+00 E= 4.493770D-01
MO Center= -2.2D-01, 5.6D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.679353 2 C s 14 -8.101049 1 O s
101 -7.265602 4 C s 126 -5.260770 5 C s
198 -5.094963 8 C s 132 -5.016198 5 C py
45 -4.183378 2 C py 102 4.150858 4 C px
97 -3.884339 4 C s 324 3.885166 14 H s
Vector 109 Occ=0.000000D+00 E= 4.574713D-01
MO Center= -4.9D-02, 8.4D-01, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -16.468779 8 C s 101 15.368327 4 C s
161 -8.530650 6 C py 130 8.391907 5 C s
72 -6.615390 3 O s 103 -6.019067 4 C py
133 6.049119 5 C pz 159 -4.813459 6 C s
39 4.769555 2 C s 194 -4.636539 8 C s
Vector 110 Occ=0.000000D+00 E= 4.619942D-01
MO Center= 2.4D-01, 1.9D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.638516 4 C s 227 5.558297 9 O s
159 -4.562232 6 C s 103 -4.416117 4 C py
256 -3.759241 10 O s 162 3.737287 6 C pz
199 3.430278 8 C px 72 -3.298088 3 O s
130 -3.234941 5 C s 155 -2.640700 6 C s
Vector 111 Occ=0.000000D+00 E= 4.788158D-01
MO Center= -5.2D-01, 3.1D-01, 2.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.314290 8 C s 43 17.084827 2 C s
130 -15.364408 5 C s 155 13.525515 6 C s
159 -12.893955 6 C s 101 8.808621 4 C s
14 -7.987377 1 O s 39 6.944326 2 C s
102 6.840659 4 C px 131 6.714383 5 C px
Vector 112 Occ=0.000000D+00 E= 4.849402D-01
MO Center= 1.9D-01, 7.7D-02, -3.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.107913 2 C s 101 -18.076383 4 C s
14 -7.426074 1 O s 39 6.282939 2 C s
133 -6.044171 5 C pz 303 5.541524 12 H s
159 4.291863 6 C s 344 -4.290047 16 H s
46 -3.965166 2 C pz 227 -3.835747 9 O s
Vector 113 Occ=0.000000D+00 E= 4.938054D-01
MO Center= 8.0D-01, 5.4D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.986843 4 C s 198 -9.297761 8 C s
126 -5.894518 5 C s 161 -5.876848 6 C py
353 -5.129378 17 H s 159 -5.005533 6 C s
43 -4.928566 2 C s 130 4.249652 5 C s
131 3.970808 5 C px 102 3.738347 4 C px
Vector 114 Occ=0.000000D+00 E= 5.016630D-01
MO Center= 2.7D-01, -1.0D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.334715 5 C s 198 -10.511205 8 C s
194 -9.803169 8 C s 159 9.183969 6 C s
285 -7.842462 11 N s 43 -7.334036 2 C s
101 -6.567797 4 C s 155 5.844490 6 C s
227 5.716248 9 O s 97 -5.685680 4 C s
center of mass
--------------
x = -0.07395461 y = -0.04398844 z = 0.04447631
moments of inertia (a.u.)
------------------
1552.647305105829 577.512179289828 423.446865716885
577.512179289828 1635.256388344857 -389.753031100520
423.446865716885 -389.753031100520 2316.660511588054
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 1.741181 0.870590 0.870590 -0.000000
1 0 1 0 0.309672 0.154836 0.154836 -0.000000
1 0 0 1 -0.980015 -0.490007 -0.490007 0.000000
2 2 0 0 -41.766667 -349.394294 -349.394294 657.021921
2 1 1 0 5.185154 149.171885 149.171885 -293.158617
2 1 0 1 2.966049 109.314852 109.314852 -215.663656
2 0 2 0 -54.031887 -319.456607 -319.456607 584.881327
2 0 1 1 -7.547587 -96.750243 -96.750243 185.952898
2 0 0 2 -48.123226 -140.704679 -140.704679 233.286132
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.448069 0.064623 2.702171 0.005196 0.008028 -0.008866
2 C -2.997804 2.364420 1.675067 -0.002603 -0.011911 0.000074
3 O -3.273874 4.319322 2.848511 -0.001865 0.025779 0.006152
4 C -2.054887 2.242325 -1.011632 0.013021 -0.013937 0.014592
5 C 0.836148 2.081471 -1.263854 0.005637 -0.001274 0.001025
6 C 2.079796 -0.252246 -0.064180 -0.006900 -0.005208 0.013595
7 H 1.710109 -0.307596 1.970356 -0.000005 0.000362 0.001967
8 C 1.097799 -2.760971 -1.171994 0.001272 0.015093 -0.008780
9 O -1.082113 -3.188521 -1.790199 -0.024883 -0.001970 -0.007031
10 O 2.938468 -4.546610 -1.200793 0.012046 -0.006973 0.002239
11 N 4.879614 -0.253796 -0.407373 0.001520 -0.013159 0.001383
12 H -3.309249 -1.359663 1.516538 -0.001789 -0.016779 -0.002788
13 H -2.720543 3.966246 -1.959934 -0.005607 0.001244 -0.005037
14 H -3.019989 0.716087 -2.004683 -0.006745 0.001724 -0.001582
15 H 1.667722 3.789424 -0.428727 0.001159 0.004290 0.000423
16 H 1.287641 2.137294 -3.289319 -0.000402 0.001621 -0.003932
17 H 4.488969 -3.707383 -0.560894 0.007732 0.002847 0.004007
18 H 5.613470 1.323710 0.440471 0.000990 0.009446 -0.000416
19 H 5.282957 -0.022058 -2.290164 0.002224 0.000777 -0.007025
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.91 |
----------------------------------------
| WALL | 0.01 | 10.94 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -551.82169186 0.0D+00 0.02577 0.00546 0.00000 0.00000 79.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.35399 0.00258
2 Stretch 1 12 0.98341 0.01451
3 Stretch 2 3 1.21536 0.02531
4 Stretch 2 4 1.50814 -0.00456
5 Stretch 4 5 1.53804 0.00029
6 Stretch 4 13 1.09915 0.00513
7 Stretch 4 14 1.09054 0.00264
8 Stretch 5 6 1.53663 -0.00356
9 Stretch 5 15 1.09810 0.00417
10 Stretch 5 16 1.09853 0.00379
11 Stretch 6 7 1.09465 0.00193
12 Stretch 6 8 1.54147 -0.00282
13 Stretch 6 11 1.49269 0.00544
14 Stretch 8 9 1.22021 0.02577
15 Stretch 8 10 1.35715 0.01700
16 Stretch 10 17 0.99252 0.00903
17 Stretch 11 18 1.02419 0.00789
18 Stretch 11 19 1.02629 0.00737
19 Bend 1 2 3 122.60290 0.00694
20 Bend 1 2 4 113.46199 -0.00419
21 Bend 2 1 12 114.81078 0.00887
22 Bend 2 4 5 114.41058 0.00137
23 Bend 2 4 13 106.78685 -0.00145
24 Bend 2 4 14 109.33268 -0.00096
25 Bend 3 2 4 123.90999 -0.00275
26 Bend 4 5 6 115.76194 -0.00536
27 Bend 4 5 15 108.55015 0.00086
28 Bend 4 5 16 107.42858 0.00156
29 Bend 5 4 13 108.97090 0.00064
30 Bend 5 4 14 112.52083 0.00169
31 Bend 5 6 7 110.56688 0.00023
32 Bend 5 6 8 112.99503 -0.00295
33 Bend 5 6 11 112.04138 0.00115
34 Bend 6 5 15 108.87974 0.00314
35 Bend 6 5 16 109.36346 0.00110
36 Bend 6 8 9 125.47519 0.00313
37 Bend 6 8 10 111.22035 -0.00953
38 Bend 6 11 18 108.82062 -0.00187
39 Bend 6 11 19 108.93388 0.00050
40 Bend 7 6 8 106.90312 0.00264
41 Bend 7 6 11 107.27963 0.00037
42 Bend 8 6 11 106.73024 -0.00127
43 Bend 8 10 17 106.13757 0.00105
44 Bend 9 8 10 123.12025 0.00636
45 Bend 13 4 14 104.15772 -0.00173
46 Bend 15 5 16 106.46195 -0.00106
47 Bend 18 11 19 104.42003 -0.00051
48 Torsion 1 2 4 5 -89.69770 -0.00048
49 Torsion 1 2 4 13 149.65171 -0.00110
50 Torsion 1 2 4 14 37.52962 0.00208
51 Torsion 2 4 5 6 61.36908 0.00218
52 Torsion 2 4 5 15 -61.37783 0.00117
53 Torsion 2 4 5 16 -176.12631 0.00117
54 Torsion 3 2 1 12 174.54160 -0.00035
55 Torsion 3 2 4 5 88.51755 -0.00034
56 Torsion 3 2 4 13 -32.13303 -0.00096
57 Torsion 3 2 4 14 -144.25512 0.00222
58 Torsion 4 2 1 12 -7.21663 -0.00040
59 Torsion 4 5 6 7 -60.56964 0.00018
60 Torsion 4 5 6 8 59.20472 0.00172
61 Torsion 4 5 6 11 179.81438 -0.00121
62 Torsion 5 6 8 9 -37.67457 -0.00013
63 Torsion 5 6 8 10 147.15014 0.00025
64 Torsion 5 6 11 18 60.44658 0.00021
65 Torsion 5 6 11 19 -52.82326 0.00152
66 Torsion 6 5 4 13 -179.19870 0.00167
67 Torsion 6 5 4 14 -64.20435 0.00092
68 Torsion 6 8 10 17 -2.80121 0.00027
69 Torsion 7 6 5 15 62.00308 -0.00003
70 Torsion 7 6 5 16 177.95606 0.00106
71 Torsion 7 6 8 9 84.18342 0.00014
72 Torsion 7 6 8 10 -90.99186 0.00052
73 Torsion 7 6 11 18 -61.07762 -0.00103
74 Torsion 7 6 11 19 -174.34746 0.00028
75 Torsion 8 6 5 15 -178.22256 0.00151
76 Torsion 8 6 5 16 -62.26958 0.00260
77 Torsion 8 6 11 18 -175.37435 -0.00363
78 Torsion 8 6 11 19 71.35581 -0.00232
79 Torsion 9 8 6 11 -161.26492 0.00121
80 Torsion 9 8 10 17 -178.11021 0.00080
81 Torsion 10 8 6 11 23.55979 0.00159
82 Torsion 11 6 5 15 -57.61290 -0.00142
83 Torsion 11 6 5 16 58.34008 -0.00033
84 Torsion 13 4 5 15 58.05439 0.00066
85 Torsion 13 4 5 16 -56.69409 0.00067
86 Torsion 14 4 5 15 173.04874 -0.00009
87 Torsion 14 4 5 16 58.30026 -0.00009
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.62706E-06
Largest S eigenvalue : 7.62706E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.63D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 77.6
Time prior to 1st pass: 77.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8171871276 -1.11D+03 1.33D-03 6.24D-02 83.1
d= 0,ls=0.0,diis 2 -551.8261432185 -8.96D-03 1.73D-04 2.51D-03 88.7
d= 0,ls=0.0,diis 3 -551.8261574082 -1.42D-05 1.07D-04 2.73D-03 94.2
d= 0,ls=0.0,diis 4 -551.8263804927 -2.23D-04 3.19D-05 2.88D-04 99.7
d= 0,ls=0.0,diis 5 -551.8264022671 -2.18D-05 1.13D-05 4.33D-05 105.2
d= 0,ls=0.0,diis 6 -551.8264060486 -3.78D-06 4.53D-06 4.54D-06 110.7
d= 0,ls=0.0,diis 7 -551.8264064128 -3.64D-07 1.43D-06 5.36D-07 116.3
Total DFT energy = -551.826406412763
One electron energy = -1869.047119568399
Coulomb energy = 826.383075879613
Exchange-Corr. energy = -71.884376945213
Nuclear repulsion energy = 562.722014221235
Numeric. integr. density = 77.999930822190
Total iterative time = 38.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020319D+01
MO Center= -1.1D+00, 1.2D+00, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565203 4 C s 89 0.452840 4 C s
Vector 11 Occ=2.000000D+00 E=-1.136012D+00
MO Center= 8.7D-01, -2.0D+00, -6.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.394764 10 O s 219 0.268340 9 O s
252 0.242834 10 O s 190 0.231264 8 C s
223 0.152094 9 O s
Vector 12 Occ=2.000000D+00 E=-1.114546D+00
MO Center= -1.7D+00, 7.9D-01, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.402612 1 O s 64 0.264017 3 O s
10 0.245088 1 O s 35 0.227457 2 C s
68 0.158651 3 O s
Vector 13 Occ=2.000000D+00 E=-1.053768D+00
MO Center= 4.5D-01, -1.8D+00, -6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.400736 9 O s 248 -0.331064 10 O s
223 0.283926 9 O s 252 -0.203998 10 O s
Vector 14 Occ=2.000000D+00 E=-1.033058D+00
MO Center= -1.7D+00, 1.2D+00, 1.3D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402437 3 O s 6 -0.331493 1 O s
68 0.275720 3 O s 10 -0.208928 1 O s
Vector 15 Occ=2.000000D+00 E=-9.430128D-01
MO Center= 2.1D+00, 1.1D-02, -2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.427691 11 N s 151 0.228467 6 C s
281 0.220689 11 N s
Vector 16 Occ=2.000000D+00 E=-8.211657D-01
MO Center= 3.0D-02, 9.1D-01, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304397 5 C s 93 0.287572 4 C s
277 -0.168850 11 N s
Vector 17 Occ=2.000000D+00 E=-7.423221D-01
MO Center= 4.8D-01, 1.7D-01, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.298404 6 C s 93 -0.240676 4 C s
277 -0.175032 11 N s 190 0.152655 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735463D-01
MO Center= 1.4D-01, 4.9D-01, -3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299260 5 C s 190 -0.176725 8 C s
35 -0.172227 2 C s 93 -0.161210 4 C s
Vector 19 Occ=2.000000D+00 E=-6.296950D-01
MO Center= 1.3D+00, -1.9D+00, -5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.294278 10 O px 190 -0.203524 8 C s
245 0.201477 10 O px 253 0.190176 10 O px
352 0.151580 17 H s
Vector 20 Occ=2.000000D+00 E=-6.229618D-01
MO Center= -1.6D+00, 3.1D-01, 1.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.299727 1 O py 35 0.226768 2 C s
4 0.204842 1 O py 12 0.190671 1 O py
302 -0.155042 12 H s
Vector 21 Occ=2.000000D+00 E=-5.809143D-01
MO Center= 1.3D+00, -2.1D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.160647 11 N pz 190 -0.150458 8 C s
Vector 22 Occ=2.000000D+00 E=-5.308653D-01
MO Center= -3.9D-01, 8.0D-01, -3.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.200389 2 C s 96 0.178924 4 C pz
Vector 23 Occ=2.000000D+00 E=-5.201693D-01
MO Center= 1.1D+00, -3.5D-01, -3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.208115 11 N px 101 0.201705 4 C s
152 0.174298 6 C px 190 -0.160607 8 C s
Vector 24 Occ=2.000000D+00 E=-5.040631D-01
MO Center= 7.6D-02, 3.0D-01, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.229349 4 C s 159 -0.184945 6 C s
124 -0.169166 5 C py
Vector 25 Occ=2.000000D+00 E=-4.867507D-01
MO Center= 2.2D-01, -3.0D-01, -2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.268668 4 C s 220 0.170903 9 O px
223 -0.169823 9 O s 43 -0.156629 2 C s
Vector 26 Occ=2.000000D+00 E=-4.792118D-01
MO Center= 5.4D-01, -7.0D-01, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.176179 10 O py 220 -0.165423 9 O px
191 0.155340 8 C px
Vector 27 Occ=2.000000D+00 E=-4.708155D-01
MO Center= -1.8D-01, -3.8D-01, -5.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.165284 8 C pz 251 0.163370 10 O pz
Vector 28 Occ=2.000000D+00 E=-4.597702D-01
MO Center= -9.5D-01, 8.9D-01, 7.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.213561 3 O s 64 0.194635 3 O s
66 0.192560 3 O py 37 -0.162957 2 C py
Vector 29 Occ=2.000000D+00 E=-4.471266D-01
MO Center= -8.9D-02, 5.1D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.135407 5 C pz 7 0.125278 1 O px
Vector 30 Occ=2.000000D+00 E=-4.188777D-01
MO Center= -2.7D-01, 4.5D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.137866 6 C pz 66 0.130855 3 O py
9 0.125491 1 O pz
Vector 31 Occ=2.000000D+00 E=-4.154866D-01
MO Center= 3.8D-01, -5.9D-01, -4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171981 10 O py
Vector 32 Occ=2.000000D+00 E=-4.030170D-01
MO Center= -3.6D-01, 4.3D-01, 1.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172505 1 O px 94 -0.167616 4 C px
130 0.161718 5 C s 123 0.160771 5 C px
11 0.154758 1 O px
Vector 33 Occ=2.000000D+00 E=-3.941163D-01
MO Center= 2.9D-02, 3.7D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.163378 2 C s 332 -0.155740 15 H s
Vector 34 Occ=2.000000D+00 E=-3.723798D-01
MO Center= -9.1D-01, 7.0D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.229539 1 O pz 13 0.180958 1 O pz
5 0.158900 1 O pz 95 -0.153619 4 C py
Vector 35 Occ=2.000000D+00 E=-3.488605D-01
MO Center= 5.3D-01, -2.0D+00, -6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.299787 10 O pz 222 0.286122 9 O pz
255 -0.273654 10 O pz 226 0.249895 9 O pz
130 -0.220951 5 C s 198 0.206620 8 C s
247 -0.204635 10 O pz 218 0.195365 9 O pz
Vector 36 Occ=2.000000D+00 E=-3.304505D-01
MO Center= -1.7D+00, 1.0D+00, 1.4D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.304337 1 O px 11 0.288531 1 O px
65 -0.280232 3 O px 69 -0.242300 3 O px
3 0.208822 1 O px 61 -0.191067 3 O px
Vector 37 Occ=2.000000D+00 E=-3.151018D-01
MO Center= 1.4D+00, -5.3D-01, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.214624 9 O py 283 0.207317 11 N py
279 0.205270 11 N py 225 0.200370 9 O py
278 -0.158284 11 N px 281 -0.157400 11 N s
Vector 38 Occ=2.000000D+00 E=-2.996238D-01
MO Center= 6.2D-01, -8.3D-01, -4.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.282936 9 O py 225 0.267884 9 O py
217 0.196637 9 O py 279 -0.180703 11 N py
283 -0.174212 11 N py 43 -0.170097 2 C s
Vector 39 Occ=2.000000D+00 E=-2.842921D-01
MO Center= -1.5D+00, 1.7D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.430679 4 C s 67 -0.310771 3 O pz
71 -0.283056 3 O pz 159 -0.277031 6 C s
63 -0.214991 3 O pz 66 0.187929 3 O py
70 0.166078 3 O py 43 -0.163257 2 C s
Vector 40 Occ=0.000000D+00 E=-4.324461D-02
MO Center= 1.6D+00, -1.0D-01, -5.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.786167 7 H s 198 -0.737775 8 C s
101 -0.696621 4 C s 344 0.631060 16 H s
162 -0.599803 6 C pz 43 -0.516567 2 C s
364 0.506543 18 H s 281 -0.458965 11 N s
131 -0.377483 5 C px 374 0.376280 19 H s
Vector 41 Occ=0.000000D+00 E=-1.980246D-02
MO Center= 1.3D+00, -2.2D-01, -9.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.378904 6 C s 160 1.188795 6 C px
198 1.104944 8 C s 285 -0.959936 11 N s
101 -0.934152 4 C s 161 0.886200 6 C py
344 -0.862090 16 H s 162 -0.838148 6 C pz
374 -0.829564 19 H s 178 0.787892 7 H s
Vector 42 Occ=0.000000D+00 E=-1.280844D-02
MO Center= 1.3D-01, 1.0D+00, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.815873 4 C s 344 -1.076173 16 H s
314 -1.031415 13 H s 159 -1.015548 6 C s
364 0.795014 18 H s 160 -0.628936 6 C px
133 -0.619397 5 C pz 324 -0.572425 14 H s
354 0.492367 17 H s 374 0.414219 19 H s
Vector 43 Occ=0.000000D+00 E= 2.680016D-04
MO Center= -4.9D-02, 1.4D+00, 6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.625961 2 C s 314 -1.546023 13 H s
198 1.439208 8 C s 334 -1.388297 15 H s
101 1.290134 4 C s 178 -1.167238 7 H s
374 0.884249 19 H s 103 0.805364 4 C py
131 0.736328 5 C px 104 -0.670816 4 C pz
Vector 44 Occ=0.000000D+00 E= 1.649743D-03
MO Center= 1.0D+00, -7.8D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.855623 8 C s 101 2.743451 4 C s
159 -2.120022 6 C s 130 -1.994338 5 C s
178 -1.656755 7 H s 334 1.495053 15 H s
162 1.389026 6 C pz 354 -1.194208 17 H s
133 -1.130017 5 C pz 324 -1.099678 14 H s
Vector 45 Occ=0.000000D+00 E= 3.973069D-03
MO Center= 4.2D-01, 8.1D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.650902 4 C s 344 -1.609679 16 H s
374 -1.079397 19 H s 178 1.037816 7 H s
130 0.842879 5 C s 364 0.827449 18 H s
198 -0.639310 8 C s 131 0.588527 5 C px
285 -0.484180 11 N s 162 -0.466436 6 C pz
Vector 46 Occ=0.000000D+00 E= 2.717580D-02
MO Center= 7.2D-02, 3.6D-02, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.664550 6 C s 101 5.302417 4 C s
130 -4.390429 5 C s 198 3.470322 8 C s
324 -2.832802 14 H s 178 2.480921 7 H s
344 2.262557 16 H s 160 1.900313 6 C px
103 -1.633000 4 C py 364 -1.469190 18 H s
Vector 47 Occ=0.000000D+00 E= 3.011676D-02
MO Center= 8.8D-01, 2.3D-01, -7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.724037 4 C s 159 -4.330776 6 C s
314 -3.914243 13 H s 130 -2.811473 5 C s
198 2.486071 8 C s 103 2.257577 4 C py
344 2.242638 16 H s 354 -1.971613 17 H s
178 1.707205 7 H s 131 1.429032 5 C px
Vector 48 Occ=0.000000D+00 E= 3.593877D-02
MO Center= -2.3D-01, 4.2D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.218137 4 C s 43 -5.998480 2 C s
334 3.141569 15 H s 344 -2.328608 16 H s
133 -2.151993 5 C pz 324 -1.944323 14 H s
159 -1.923606 6 C s 104 1.903663 4 C pz
162 1.908600 6 C pz 304 1.912273 12 H s
Vector 49 Occ=0.000000D+00 E= 4.362465D-02
MO Center= 4.5D-01, 1.2D-01, -4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.760104 4 C s 43 -4.702269 2 C s
178 4.340846 7 H s 314 4.048897 13 H s
103 -3.971336 4 C py 334 -3.943552 15 H s
324 -3.650307 14 H s 159 -3.167776 6 C s
162 -2.480287 6 C pz 132 2.452266 5 C py
Vector 50 Occ=0.000000D+00 E= 4.806886D-02
MO Center= 6.2D-01, 8.2D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.324994 8 C s 161 4.332660 6 C py
344 -4.092040 16 H s 334 3.245923 15 H s
130 -3.005668 5 C s 133 -2.887277 5 C pz
364 -2.180998 18 H s 374 1.953337 19 H s
162 1.938135 6 C pz 285 -1.647959 11 N s
Vector 51 Occ=0.000000D+00 E= 6.558357D-02
MO Center= 2.6D-01, 3.1D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.180764 2 C s 344 -3.685596 16 H s
285 -3.602702 11 N s 131 3.548176 5 C px
102 3.146021 4 C px 160 2.898961 6 C px
314 2.850616 13 H s 46 -2.747669 2 C pz
354 -2.285696 17 H s 198 2.065229 8 C s
Vector 52 Occ=0.000000D+00 E= 7.244782D-02
MO Center= 5.2D-01, -5.7D-01, -8.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.639105 2 C s 285 -4.126752 11 N s
324 4.093749 14 H s 160 3.881272 6 C px
198 3.066560 8 C s 314 -2.861692 13 H s
200 2.653052 8 C py 103 2.572469 4 C py
364 -2.565287 18 H s 130 -2.347705 5 C s
Vector 53 Occ=0.000000D+00 E= 7.618603D-02
MO Center= 2.1D-01, 6.1D-01, -8.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.430923 4 C s 43 -4.366318 2 C s
285 -3.364315 11 N s 198 3.055147 8 C s
374 -2.926782 19 H s 344 2.693374 16 H s
324 -2.522763 14 H s 130 2.497400 5 C s
178 -2.443957 7 H s 334 -2.156150 15 H s
Vector 54 Occ=0.000000D+00 E= 8.389113D-02
MO Center= -1.1D-01, -2.4D-02, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.586171 8 C s 43 11.310789 2 C s
130 -7.784501 5 C s 101 -6.509725 4 C s
161 6.300822 6 C py 200 5.120473 8 C py
285 -4.609938 11 N s 160 4.303111 6 C px
104 -3.594304 4 C pz 178 -3.403866 7 H s
Vector 55 Occ=0.000000D+00 E= 8.870179D-02
MO Center= 1.4D-01, 5.9D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.650882 4 C s 160 5.544253 6 C px
43 -4.405212 2 C s 104 3.636603 4 C pz
285 -3.125822 11 N s 103 -2.926333 4 C py
314 2.640654 13 H s 161 -2.380456 6 C py
374 -2.117820 19 H s 200 1.869448 8 C py
Vector 56 Occ=0.000000D+00 E= 9.292113D-02
MO Center= -1.5D-01, 2.0D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.598632 4 C s 160 -5.013456 6 C px
159 -4.960725 6 C s 131 3.992249 5 C px
43 3.401576 2 C s 130 -2.618374 5 C s
364 2.425770 18 H s 334 -2.331981 15 H s
285 2.263481 11 N s 304 -1.924323 12 H s
Vector 57 Occ=0.000000D+00 E= 9.948743D-02
MO Center= -1.0D-01, -1.7D-01, 8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.811056 2 C s 198 7.011881 8 C s
101 4.622881 4 C s 130 -4.400702 5 C s
159 -4.214724 6 C s 131 2.354768 5 C px
201 2.304779 8 C pz 104 -2.248309 4 C pz
72 -2.118455 3 O s 178 -2.127667 7 H s
Vector 58 Occ=0.000000D+00 E= 1.012198D-01
MO Center= -5.7D-02, -4.3D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.762358 4 C s 159 -12.038754 6 C s
198 8.673073 8 C s 130 -7.588538 5 C s
43 -6.266697 2 C s 131 5.212917 5 C px
162 5.197232 6 C pz 102 3.966393 4 C px
285 3.931390 11 N s 178 -3.021457 7 H s
Vector 59 Occ=0.000000D+00 E= 1.029584D-01
MO Center= 4.2D-01, 1.1D+00, -5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.256924 5 C s 159 6.684999 6 C s
198 -6.556161 8 C s 334 -4.371369 15 H s
199 -3.323416 8 C px 344 -3.322968 16 H s
285 -3.082465 11 N s 161 -2.908736 6 C py
131 2.875940 5 C px 103 2.611946 4 C py
Vector 60 Occ=0.000000D+00 E= 1.111412D-01
MO Center= 4.9D-01, 5.7D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.335881 4 C s 43 -6.851291 2 C s
159 -6.229410 6 C s 178 5.241254 7 H s
344 -3.975509 16 H s 103 3.622874 4 C py
162 -3.283887 6 C pz 314 -3.228370 13 H s
160 -3.139033 6 C px 199 2.402236 8 C px
Vector 61 Occ=0.000000D+00 E= 1.133172D-01
MO Center= -2.7D-01, 4.3D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.496678 4 C s 198 13.486707 8 C s
43 -10.881272 2 C s 159 -10.255725 6 C s
130 -8.457987 5 C s 161 6.788080 6 C py
104 5.932200 4 C pz 133 -4.920695 5 C pz
46 3.790651 2 C pz 103 -3.740412 4 C py
Vector 62 Occ=0.000000D+00 E= 1.217811D-01
MO Center= 6.8D-02, 3.0D-01, -7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.945828 4 C s 159 -12.956358 6 C s
131 8.241625 5 C px 130 -4.701628 5 C s
43 -4.272953 2 C s 161 -4.034373 6 C py
133 3.968080 5 C pz 198 -3.825381 8 C s
344 3.211048 16 H s 102 2.904284 4 C px
Vector 63 Occ=0.000000D+00 E= 1.299112D-01
MO Center= 6.9D-01, 3.3D-02, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.850327 8 C s 159 -13.551842 6 C s
101 12.727127 4 C s 43 -12.407257 2 C s
130 -11.684172 5 C s 161 8.119317 6 C py
178 8.017268 7 H s 334 -5.940582 15 H s
132 5.789263 5 C py 162 -4.673707 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.360480D-01
MO Center= -3.9D-02, 9.1D-01, -6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.888495 8 C s 130 -8.587151 5 C s
344 -7.247894 16 H s 161 6.861107 6 C py
159 -6.816290 6 C s 133 -6.393637 5 C pz
160 -6.335143 6 C px 314 5.254396 13 H s
103 -4.619390 4 C py 102 4.462410 4 C px
Vector 65 Occ=0.000000D+00 E= 1.368933D-01
MO Center= 7.8D-01, 3.8D-01, -5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.203290 5 C s 198 -6.171477 8 C s
159 5.564094 6 C s 324 -5.305041 14 H s
199 -4.575392 8 C px 314 4.570855 13 H s
103 -4.039791 4 C py 285 -4.010268 11 N s
43 -3.565492 2 C s 160 3.229551 6 C px
Vector 66 Occ=0.000000D+00 E= 1.392264D-01
MO Center= -5.0D-01, -1.9D-02, -6.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.759598 4 C s 159 -14.181094 6 C s
324 -9.876743 14 H s 103 -5.982890 4 C py
178 5.525329 7 H s 133 5.267197 5 C pz
131 4.821526 5 C px 161 -4.549825 6 C py
130 -4.333847 5 C s 102 3.273539 4 C px
Vector 67 Occ=0.000000D+00 E= 1.434534D-01
MO Center= -1.7D-01, -1.9D-01, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.888923 4 C s 131 5.220205 5 C px
159 -5.239749 6 C s 324 -4.822988 14 H s
45 4.758597 2 C py 304 4.685773 12 H s
43 4.542042 2 C s 104 -4.109047 4 C pz
103 -3.580290 4 C py 162 3.377445 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.478932D-01
MO Center= 1.1D+00, 1.7D-01, 5.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.123656 4 C s 43 -13.051372 2 C s
198 12.969796 8 C s 159 -12.533892 6 C s
162 9.014587 6 C pz 178 -6.920968 7 H s
130 -6.354073 5 C s 133 -4.720022 5 C pz
161 4.461014 6 C py 104 3.837947 4 C pz
Vector 69 Occ=0.000000D+00 E= 1.530350D-01
MO Center= -6.8D-01, 6.5D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.109653 2 C s 130 -17.381536 5 C s
198 11.203286 8 C s 101 -9.388527 4 C s
159 -8.886003 6 C s 104 -5.520414 4 C pz
161 5.393724 6 C py 314 -5.408473 13 H s
102 5.205554 4 C px 324 5.031586 14 H s
Vector 70 Occ=0.000000D+00 E= 1.593161D-01
MO Center= -2.7D-01, 5.5D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.791447 2 C s 102 13.455440 4 C px
159 -12.690401 6 C s 198 -8.612727 8 C s
131 8.368822 5 C px 130 -7.953560 5 C s
132 -6.312666 5 C py 161 -6.222949 6 C py
46 -6.141593 2 C pz 314 4.720655 13 H s
Vector 71 Occ=0.000000D+00 E= 1.619406D-01
MO Center= 2.2D-01, 7.2D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.511711 4 C s 43 -19.535167 2 C s
159 -14.750470 6 C s 104 8.347835 4 C pz
132 -7.846039 5 C py 130 -6.859509 5 C s
198 6.299122 8 C s 334 5.983697 15 H s
103 5.582322 4 C py 161 4.803313 6 C py
Vector 72 Occ=0.000000D+00 E= 1.698560D-01
MO Center= 1.8D+00, 9.0D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.123357 4 C s 159 -11.956430 6 C s
334 -8.125412 15 H s 131 7.293354 5 C px
130 -4.788137 5 C s 102 3.966083 4 C px
285 3.983208 11 N s 133 3.941196 5 C pz
344 3.698964 16 H s 364 3.688304 18 H s
Vector 73 Occ=0.000000D+00 E= 1.803814D-01
MO Center= 1.0D+00, 1.1D-01, -7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.421718 5 C s 43 -6.454000 2 C s
159 5.409880 6 C s 285 -4.174693 11 N s
198 -4.097803 8 C s 344 -3.701367 16 H s
374 3.456165 19 H s 364 -2.969910 18 H s
126 -2.652961 5 C s 288 2.586500 11 N pz
Vector 74 Occ=0.000000D+00 E= 1.868664D-01
MO Center= -2.1D-01, 5.6D-02, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.490258 8 C s 159 -16.820535 6 C s
101 15.779873 4 C s 130 -14.889848 5 C s
43 7.077612 2 C s 131 6.971544 5 C px
102 6.128109 4 C px 160 4.963927 6 C px
200 4.820980 8 C py 285 -4.170945 11 N s
Vector 75 Occ=0.000000D+00 E= 1.941189D-01
MO Center= 4.3D-01, 4.2D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.606604 4 C s 159 -15.650887 6 C s
131 11.888110 5 C px 130 -8.130916 5 C s
132 -7.650551 5 C py 102 6.476416 4 C px
103 6.097407 4 C py 324 4.170174 14 H s
198 4.071116 8 C s 285 -3.723442 11 N s
Vector 76 Occ=0.000000D+00 E= 2.063122D-01
MO Center= 1.3D+00, 1.6D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -31.253378 4 C s 43 28.430374 2 C s
198 -26.807601 8 C s 159 15.633235 6 C s
161 -12.395569 6 C py 130 11.565006 5 C s
104 -11.314454 4 C pz 162 -10.292129 6 C pz
133 8.569609 5 C pz 46 -6.306440 2 C pz
Vector 77 Occ=0.000000D+00 E= 2.106342D-01
MO Center= 1.3D-01, 5.9D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.011668 4 C s 159 -13.917338 6 C s
131 11.524318 5 C px 133 10.075538 5 C pz
43 -6.874371 2 C s 102 6.593962 4 C px
161 -5.949095 6 C py 344 5.775310 16 H s
334 -3.553120 15 H s 162 3.160577 6 C pz
Vector 78 Occ=0.000000D+00 E= 2.140169D-01
MO Center= -1.8D-01, -4.8D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.354441 8 C s 43 14.855324 2 C s
130 -13.160869 5 C s 159 -8.784779 6 C s
161 6.566774 6 C py 160 4.917134 6 C px
102 4.515456 4 C px 104 -4.250320 4 C pz
131 4.181900 5 C px 285 -4.082965 11 N s
Vector 79 Occ=0.000000D+00 E= 2.259987D-01
MO Center= 1.2D-01, -1.6D-02, -4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.173105 4 C s 43 -26.667678 2 C s
198 -15.801166 8 C s 130 13.321544 5 C s
161 -9.752832 6 C py 104 7.830537 4 C pz
132 -7.480311 5 C py 159 -6.840168 6 C s
285 -6.158258 11 N s 131 5.975390 5 C px
Vector 80 Occ=0.000000D+00 E= 2.284094D-01
MO Center= 6.0D-01, 1.2D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.887632 8 C s 130 -15.289718 5 C s
159 -15.082598 6 C s 101 14.280694 4 C s
131 10.189094 5 C px 43 8.673838 2 C s
162 7.835313 6 C pz 161 7.763700 6 C py
285 -7.156379 11 N s 102 7.106413 4 C px
Vector 81 Occ=0.000000D+00 E= 2.375255D-01
MO Center= 9.4D-01, -4.4D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.130744 2 C s 130 -11.370964 5 C s
101 -9.431218 4 C s 162 -9.418103 6 C pz
178 8.063548 7 H s 104 -7.473095 4 C pz
159 -6.583406 6 C s 198 6.498830 8 C s
102 6.297599 4 C px 126 5.019766 5 C s
Vector 82 Occ=0.000000D+00 E= 2.445886D-01
MO Center= 5.3D-01, -3.3D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.686834 6 C s 101 15.790619 4 C s
130 -11.120180 5 C s 43 10.352458 2 C s
131 8.937406 5 C px 102 8.611820 4 C px
160 6.220499 6 C px 132 -5.684634 5 C py
133 -4.693600 5 C pz 162 4.354122 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.483285D-01
MO Center= -8.0D-01, 4.5D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -16.844473 4 C s 43 15.500909 2 C s
198 -12.947735 8 C s 159 12.421251 6 C s
103 7.923567 4 C py 130 7.700773 5 C s
161 -5.453696 6 C py 314 -5.198927 13 H s
132 -5.138419 5 C py 104 -4.706566 4 C pz
Vector 84 Occ=0.000000D+00 E= 2.572271D-01
MO Center= -5.4D-02, 1.4D-02, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.469838 6 C px 101 10.592032 4 C s
43 -6.650822 2 C s 199 -5.269685 8 C px
131 -3.913843 5 C px 46 3.418420 2 C pz
285 -3.332324 11 N s 130 3.104311 5 C s
198 2.732689 8 C s 288 -2.584395 11 N pz
Vector 85 Occ=0.000000D+00 E= 2.591833D-01
MO Center= -4.9D-01, -4.5D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.717311 2 C s 101 -22.019386 4 C s
104 -7.474621 4 C pz 159 6.334691 6 C s
46 -6.203943 2 C pz 194 4.818750 8 C s
198 4.832359 8 C s 126 -4.746244 5 C s
130 -4.741136 5 C s 324 -4.759150 14 H s
Vector 86 Occ=0.000000D+00 E= 2.719796D-01
MO Center= 1.9D-01, -8.1D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -32.410819 6 C s 101 32.204564 4 C s
198 31.197721 8 C s 130 -29.443036 5 C s
285 14.028700 11 N s 43 -10.566716 2 C s
161 9.594671 6 C py 200 7.521675 8 C py
102 5.154196 4 C px 199 5.135894 8 C px
Vector 87 Occ=0.000000D+00 E= 2.764850D-01
MO Center= 4.8D-01, 3.3D-02, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.778356 6 C s 160 12.074627 6 C px
131 -9.596916 5 C px 130 9.228806 5 C s
43 -7.784914 2 C s 285 -7.547368 11 N s
101 -6.972637 4 C s 102 -5.363487 4 C px
178 -5.325864 7 H s 104 4.412990 4 C pz
Vector 88 Occ=0.000000D+00 E= 2.866591D-01
MO Center= -4.0D-01, -1.3D+00, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.907683 4 C s 159 -12.157502 6 C s
130 -9.189781 5 C s 198 7.158564 8 C s
285 7.186204 11 N s 162 4.918878 6 C pz
43 -4.803133 2 C s 104 2.875666 4 C pz
14 2.855688 1 O s 303 -2.630637 12 H s
Vector 89 Occ=0.000000D+00 E= 2.887400D-01
MO Center= -2.8D-01, -2.2D-02, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.560954 5 C px 43 9.371058 2 C s
285 -8.286652 11 N s 159 -7.058384 6 C s
130 -6.055310 5 C s 102 6.008883 4 C px
132 -4.585309 5 C py 103 4.447102 4 C py
101 4.094713 4 C s 162 4.081843 6 C pz
Vector 90 Occ=0.000000D+00 E= 2.919535D-01
MO Center= 4.7D-01, -5.3D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.101173 8 C s 285 -9.031533 11 N s
160 4.925575 6 C px 256 -3.969571 10 O s
200 3.757546 8 C py 159 3.584649 6 C s
194 3.426025 8 C s 161 3.163447 6 C py
101 -3.100548 4 C s 132 2.733749 5 C py
Vector 91 Occ=0.000000D+00 E= 2.991040D-01
MO Center= -4.2D-01, -3.2D-01, -7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.946082 4 C s 159 -13.362291 6 C s
103 -10.044847 4 C py 160 9.812566 6 C px
198 9.012893 8 C s 130 -6.712877 5 C s
43 -6.000469 2 C s 324 -5.808165 14 H s
314 5.163747 13 H s 323 -3.901934 14 H s
Vector 92 Occ=0.000000D+00 E= 3.056393D-01
MO Center= -9.9D-02, -8.4D-02, 7.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.418635 4 C s 159 -20.701634 6 C s
43 -11.095530 2 C s 130 -8.996892 5 C s
131 8.890651 5 C px 162 8.445622 6 C pz
285 6.129117 11 N s 39 -4.805894 2 C s
46 4.618615 2 C pz 303 -3.814380 12 H s
Vector 93 Occ=0.000000D+00 E= 3.077599D-01
MO Center= -9.5D-01, 6.8D-02, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.226926 2 C s 101 -9.255032 4 C s
102 6.200996 4 C px 285 -5.905017 11 N s
198 -5.506219 8 C s 72 -3.941821 3 O s
344 -3.950826 16 H s 160 3.616456 6 C px
46 -3.477534 2 C pz 133 -3.345857 5 C pz
Vector 94 Occ=0.000000D+00 E= 3.142828D-01
MO Center= -1.2D+00, 1.1D+00, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.733438 4 C s 159 -27.788067 6 C s
43 -21.782639 2 C s 198 18.083161 8 C s
130 -11.043596 5 C s 131 9.775840 5 C px
161 7.392277 6 C py 104 5.887213 4 C pz
162 5.803162 6 C pz 46 5.221424 2 C pz
Vector 95 Occ=0.000000D+00 E= 3.239854D-01
MO Center= -5.1D-01, -4.3D-01, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.543986 4 C s 198 7.484750 8 C s
160 6.105906 6 C px 256 -5.114393 10 O s
194 2.943867 8 C s 155 -2.634875 6 C s
201 2.338055 8 C pz 373 -2.289596 19 H s
178 -2.253865 7 H s 16 -2.176914 1 O py
Vector 96 Occ=0.000000D+00 E= 3.306804D-01
MO Center= -1.2D+00, 8.4D-01, 8.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.910847 4 C s 159 -15.230079 6 C s
43 -12.172889 2 C s 131 7.146353 5 C px
103 -6.257753 4 C py 160 -5.918194 6 C px
45 5.220415 2 C py 178 4.837218 7 H s
198 4.588386 8 C s 334 -4.337440 15 H s
Vector 97 Occ=0.000000D+00 E= 3.370309D-01
MO Center= 4.4D-02, -1.2D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.809881 5 C s 43 11.170623 2 C s
198 10.277482 8 C s 103 8.356792 4 C py
314 -5.805999 13 H s 159 -5.676107 6 C s
72 -4.827776 3 O s 161 4.571346 6 C py
126 -3.853534 5 C s 285 3.631658 11 N s
Vector 98 Occ=0.000000D+00 E= 3.423719D-01
MO Center= -5.4D-02, -2.8D-02, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 20.842817 11 N s 130 -13.374197 5 C s
43 12.031283 2 C s 101 -8.664228 4 C s
159 -7.278266 6 C s 14 -6.776663 1 O s
373 -6.167044 19 H s 46 -4.803710 2 C pz
286 -4.164039 11 N px 39 4.048321 2 C s
Vector 99 Occ=0.000000D+00 E= 3.509720D-01
MO Center= -3.2D-01, -1.8D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.751480 6 C s 101 -27.198335 4 C s
130 25.066512 5 C s 198 -10.176152 8 C s
102 -9.534633 4 C px 160 -7.881863 6 C px
131 -7.057409 5 C px 178 -6.168637 7 H s
177 -5.770576 7 H s 227 -5.700279 9 O s
Vector 100 Occ=0.000000D+00 E= 3.575843D-01
MO Center= -3.7D-01, -6.7D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.990079 4 C s 43 -15.796218 2 C s
256 -5.993329 10 O s 198 5.944970 8 C s
130 5.695286 5 C s 324 -4.896356 14 H s
72 4.572184 3 O s 162 4.436930 6 C pz
323 -4.453882 14 H s 103 -4.378557 4 C py
Vector 101 Occ=0.000000D+00 E= 3.723321D-01
MO Center= 7.5D-02, 1.3D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.577014 4 C s 198 -23.266509 8 C s
130 22.092103 5 C s 43 -14.201382 2 C s
256 9.607617 10 O s 161 -7.687562 6 C py
104 7.162270 4 C pz 132 -6.533196 5 C py
200 -5.572087 8 C py 14 -5.354996 1 O s
Vector 102 Occ=0.000000D+00 E= 3.822167D-01
MO Center= -6.8D-01, 7.1D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.490715 4 C s 43 -18.815345 2 C s
159 -17.304024 6 C s 132 -10.442989 5 C py
334 6.352058 15 H s 256 6.134612 10 O s
104 6.034664 4 C pz 160 -5.887595 6 C px
133 -5.723445 5 C pz 131 5.067701 5 C px
Vector 103 Occ=0.000000D+00 E= 3.939653D-01
MO Center= -1.8D-01, -1.3D-01, 6.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.686054 2 C s 285 -11.441457 11 N s
14 -10.689074 1 O s 101 -8.843110 4 C s
198 7.605410 8 C s 303 6.226573 12 H s
103 -5.177497 4 C py 314 5.076561 13 H s
130 -4.757023 5 C s 227 -4.218135 9 O s
Vector 104 Occ=0.000000D+00 E= 3.970392D-01
MO Center= 7.7D-01, -3.6D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.068967 4 C s 159 -16.691402 6 C s
131 9.060560 5 C px 102 8.416430 4 C px
285 8.013243 11 N s 256 -7.202653 10 O s
130 -5.578202 5 C s 199 5.356818 8 C px
162 5.255299 6 C pz 194 4.412656 8 C s
Vector 105 Occ=0.000000D+00 E= 4.065424D-01
MO Center= -2.6D-02, -1.5D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.400093 4 C s 43 13.967535 2 C s
159 -12.949601 6 C s 131 11.433553 5 C px
285 -9.543834 11 N s 133 6.933292 5 C pz
102 6.670402 4 C px 161 -6.641686 6 C py
160 6.227377 6 C px 256 5.710729 10 O s
Vector 106 Occ=0.000000D+00 E= 4.202192D-01
MO Center= -4.4D-01, 3.0D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.331051 2 C s 159 -10.179239 6 C s
14 -9.020014 1 O s 130 -7.772370 5 C s
131 7.625139 5 C px 39 7.282096 2 C s
227 6.628408 9 O s 103 6.364862 4 C py
194 -6.296738 8 C s 102 5.801968 4 C px
Vector 107 Occ=0.000000D+00 E= 4.303208D-01
MO Center= 9.2D-02, 5.3D-01, -1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.334916 4 C s 43 -11.257461 2 C s
285 8.905176 11 N s 97 7.943845 4 C s
159 -7.825726 6 C s 126 -4.380127 5 C s
39 -4.151510 2 C s 178 4.146089 7 H s
162 -3.774055 6 C pz 72 3.716316 3 O s
Vector 108 Occ=0.000000D+00 E= 4.509412D-01
MO Center= -2.0D-01, 7.0D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.387391 8 C s 101 9.285163 4 C s
43 -8.481260 2 C s 14 7.238249 1 O s
126 5.075262 5 C s 97 4.822153 4 C s
200 3.772214 8 C py 132 3.673387 5 C py
45 3.635027 2 C py 285 3.353700 11 N s
Vector 109 Occ=0.000000D+00 E= 4.608596D-01
MO Center= 7.7D-01, 1.5D-02, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.739680 8 C s 130 -11.515797 5 C s
161 8.920582 6 C py 101 -8.707938 4 C s
133 -6.083788 5 C pz 194 6.084367 8 C s
72 4.805741 3 O s 162 4.748389 6 C pz
39 -4.649310 2 C s 256 -4.657528 10 O s
Vector 110 Occ=0.000000D+00 E= 4.655378D-01
MO Center= -3.8D-01, 4.7D-01, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -7.736999 8 C s 101 7.485707 4 C s
227 6.209757 9 O s 72 -5.779176 3 O s
103 -5.797426 4 C py 155 -5.408387 6 C s
159 -3.946092 6 C s 200 -3.558624 8 C py
323 -3.367116 14 H s 314 2.988242 13 H s
Vector 111 Occ=0.000000D+00 E= 4.767579D-01
MO Center= -5.6D-01, 5.6D-01, 7.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.871521 2 C s 198 15.118150 8 C s
155 11.690255 6 C s 159 -10.631285 6 C s
130 -10.405938 5 C s 39 9.711447 2 C s
14 -8.567157 1 O s 101 7.548500 4 C s
285 -6.866830 11 N s 102 6.705890 4 C px
Vector 112 Occ=0.000000D+00 E= 4.875818D-01
MO Center= 2.7D-01, 9.1D-02, -3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.853242 4 C s 43 -15.339808 2 C s
133 6.581567 5 C pz 159 -6.307432 6 C s
14 6.003962 1 O s 39 -5.717800 2 C s
344 4.913757 16 H s 303 -4.421966 12 H s
46 3.394889 2 C pz 194 -3.307218 8 C s
Vector 113 Occ=0.000000D+00 E= 4.974024D-01
MO Center= 6.4D-01, 2.9D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.824971 8 C s 101 11.074105 4 C s
43 -8.253206 2 C s 130 6.977547 5 C s
126 -6.701689 5 C s 161 -6.410474 6 C py
227 4.803118 9 O s 353 -3.868055 17 H s
133 3.733387 5 C pz 14 3.512766 1 O s
Vector 114 Occ=0.000000D+00 E= 5.121491D-01
MO Center= 6.3D-01, -3.2D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.726370 6 C s 101 10.154978 4 C s
130 -9.988450 5 C s 43 8.743717 2 C s
194 8.689780 8 C s 198 8.006787 8 C s
227 -6.251222 9 O s 155 -6.054091 6 C s
285 6.020574 11 N s 131 5.757610 5 C px
center of mass
--------------
x = -0.07049706 y = -0.07005895 z = 0.07086279
moments of inertia (a.u.)
------------------
1562.706637600948 580.928984196358 434.883113510227
580.928984196358 1638.505123734384 -379.611365853874
434.883113510227 -379.611365853874 2347.661840933303
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 1.721922 0.744921 0.744921 0.232079
1 0 1 0 0.376882 1.084183 1.084183 -1.791483
1 0 0 1 -1.111355 -1.460646 -1.460646 1.809936
2 2 0 0 -41.793567 -352.526178 -352.526178 663.258789
2 1 1 0 4.410576 149.758649 149.758649 -295.106722
2 1 0 1 3.163080 112.363196 112.363196 -221.563313
2 0 2 0 -53.343299 -324.334784 -324.334784 595.326268
2 0 1 1 -7.157980 -94.014659 -94.014659 180.871337
2 0 0 2 -47.864731 -138.458533 -138.458533 229.052335
Line search:
step= 1.00 grad=-1.3D-02 hess= 8.3D-03 energy= -551.826406 mode=downhill
new step= 0.78 predicted energy= -551.826791
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.86230189 0.03930039 1.42593520
2 C 6.0000 -1.59625834 1.24675935 0.88042254
3 O 8.0000 -1.72856136 2.24057319 1.53277925
4 C 6.0000 -1.09889315 1.20866636 -0.54806799
5 C 6.0000 0.42996806 1.09617974 -0.66840907
6 C 6.0000 1.11472739 -0.13337982 -0.04145043
7 H 1.0000 0.93046002 -0.16255929 1.03482001
8 C 6.0000 0.61366220 -1.49103566 -0.58169930
9 O 8.0000 -0.52895817 -1.72569110 -0.86528641
10 O 8.0000 1.54336629 -2.45494730 -0.63175358
11 N 7.0000 2.58899636 -0.09525031 -0.22498047
12 H 1.0000 -1.79020583 -0.66139255 0.76501803
13 H 1.0000 -1.42062488 2.13333819 -1.03373174
14 H 1.0000 -1.60180216 0.41086393 -1.08932582
15 H 1.0000 0.87558662 1.98549289 -0.21536774
16 H 1.0000 0.66896158 1.13145516 -1.73531175
17 H 1.0000 2.37985131 -2.03200183 -0.34088173
18 H 1.0000 2.96832693 0.73256751 0.22261546
19 H 1.0000 2.79285874 0.02684756 -1.21418317
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 562.6695079522
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1776017302 -1.4080713762 1.4304439806
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.53180E-06
Largest S eigenvalue : 7.53180E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.53D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 116.5
Time prior to 1st pass: 116.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8263811906 -1.11D+03 2.86D-04 2.92D-03 122.0
d= 0,ls=0.0,diis 2 -551.8267926642 -4.11D-04 3.90D-05 1.22D-04 127.5
d= 0,ls=0.0,diis 3 -551.8267922993 3.65D-07 2.51D-05 1.45D-04 133.1
d= 0,ls=0.0,diis 4 -551.8268041925 -1.19D-05 7.23D-06 1.28D-05 138.6
d= 0,ls=0.0,diis 5 -551.8268051665 -9.74D-07 2.55D-06 2.13D-06 144.2
Total DFT energy = -551.826805166549
One electron energy = -1868.960271759191
Coulomb energy = 826.328407875772
Exchange-Corr. energy = -71.864449235376
Nuclear repulsion energy = 562.669507952247
Numeric. integr. density = 77.999931095314
Total iterative time = 27.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020251D+01
MO Center= -1.1D+00, 1.2D+00, -5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565206 4 C s 89 0.452838 4 C s
Vector 11 Occ=2.000000D+00 E=-1.133012D+00
MO Center= 8.7D-01, -2.0D+00, -6.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.395165 10 O s 219 0.267833 9 O s
252 0.243701 10 O s 190 0.231048 8 C s
223 0.152485 9 O s
Vector 12 Occ=2.000000D+00 E=-1.112594D+00
MO Center= -1.7D+00, 7.7D-01, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.407450 1 O s 64 0.258708 3 O s
10 0.249123 1 O s 35 0.226000 2 C s
68 0.155878 3 O s
Vector 13 Occ=2.000000D+00 E=-1.052495D+00
MO Center= 4.4D-01, -1.8D+00, -6.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.402299 9 O s 248 -0.329729 10 O s
223 0.285517 9 O s 252 -0.203332 10 O s
Vector 14 Occ=2.000000D+00 E=-1.031740D+00
MO Center= -1.7D+00, 1.3D+00, 1.3D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406717 3 O s 6 -0.326336 1 O s
68 0.278639 3 O s 10 -0.206511 1 O s
Vector 15 Occ=2.000000D+00 E=-9.428427D-01
MO Center= 2.1D+00, -1.9D-04, -2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.428003 11 N s 151 0.228199 6 C s
281 0.220019 11 N s
Vector 16 Occ=2.000000D+00 E=-8.210611D-01
MO Center= 4.5D-02, 9.0D-01, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.304314 5 C s 93 0.285585 4 C s
277 -0.170597 11 N s
Vector 17 Occ=2.000000D+00 E=-7.423416D-01
MO Center= 4.6D-01, 1.7D-01, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.297066 6 C s 93 -0.241925 4 C s
277 -0.174190 11 N s 190 0.153762 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735900D-01
MO Center= 1.3D-01, 4.8D-01, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298795 5 C s 190 -0.176618 8 C s
35 -0.175049 2 C s 93 -0.158958 4 C s
Vector 19 Occ=2.000000D+00 E=-6.286147D-01
MO Center= 1.2D+00, -1.9D+00, -5.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.290133 10 O px 190 -0.204107 8 C s
245 0.198522 10 O px 253 0.188119 10 O px
352 0.150218 17 H s
Vector 20 Occ=2.000000D+00 E=-6.244781D-01
MO Center= -1.6D+00, 2.7D-01, 1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.297575 1 O py 35 0.223323 2 C s
4 0.203274 1 O py 12 0.188975 1 O py
302 -0.154418 12 H s
Vector 21 Occ=2.000000D+00 E=-5.810244D-01
MO Center= 1.3D+00, -2.2D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.160549 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.298653D-01
MO Center= -4.0D-01, 8.1D-01, -5.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.199362 2 C s 96 0.179698 4 C pz
Vector 23 Occ=2.000000D+00 E=-5.200310D-01
MO Center= 1.1D+00, -3.6D-01, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.208386 11 N px 101 0.199227 4 C s
152 0.175944 6 C px 190 -0.156634 8 C s
Vector 24 Occ=2.000000D+00 E=-5.039578D-01
MO Center= 8.2D-02, 3.0D-01, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.239307 4 C s 159 -0.189998 6 C s
124 -0.169730 5 C py
Vector 25 Occ=2.000000D+00 E=-4.866264D-01
MO Center= 1.9D-01, -3.0D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.272425 4 C s 220 0.175822 9 O px
223 -0.173758 9 O s 43 -0.157646 2 C s
Vector 26 Occ=2.000000D+00 E=-4.784570D-01
MO Center= 5.6D-01, -6.4D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.170148 10 O py 220 -0.163686 9 O px
191 0.151799 8 C px
Vector 27 Occ=2.000000D+00 E=-4.697440D-01
MO Center= -1.5D-01, -4.0D-01, -6.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.166183 8 C pz 251 0.160477 10 O pz
Vector 28 Occ=2.000000D+00 E=-4.599627D-01
MO Center= -9.7D-01, 9.3D-01, 7.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.214936 3 O s 64 0.196240 3 O s
66 0.196379 3 O py 37 -0.164076 2 C py
Vector 29 Occ=2.000000D+00 E=-4.462703D-01
MO Center= -7.6D-02, 4.6D-01, 9.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.134404 5 C pz 7 0.127925 1 O px
Vector 30 Occ=2.000000D+00 E=-4.186681D-01
MO Center= -2.7D-01, 4.4D-01, 1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.136434 6 C pz 66 -0.133024 3 O py
9 -0.124003 1 O pz
Vector 31 Occ=2.000000D+00 E=-4.144040D-01
MO Center= 4.0D-01, -5.4D-01, -4.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.165485 10 O py 251 0.150861 10 O pz
Vector 32 Occ=2.000000D+00 E=-4.026279D-01
MO Center= -3.4D-01, 4.0D-01, -8.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172759 1 O px 94 -0.171248 4 C px
130 0.167128 5 C s 123 0.164057 5 C px
11 0.155597 1 O px
Vector 33 Occ=2.000000D+00 E=-3.940425D-01
MO Center= 2.5D-02, 3.5D-01, -2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.168771 2 C s 332 -0.156459 15 H s
Vector 34 Occ=2.000000D+00 E=-3.713682D-01
MO Center= -9.4D-01, 6.9D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.233162 1 O pz 13 0.184789 1 O pz
5 0.161358 1 O pz 95 -0.154269 4 C py
Vector 35 Occ=2.000000D+00 E=-3.487871D-01
MO Center= 5.2D-01, -2.0D+00, -6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.298683 10 O pz 222 0.284594 9 O pz
255 -0.272714 10 O pz 226 0.248834 9 O pz
130 -0.225790 5 C s 198 0.210263 8 C s
247 -0.203963 10 O pz 218 0.194433 9 O pz
Vector 36 Occ=2.000000D+00 E=-3.305621D-01
MO Center= -1.7D+00, 1.1D+00, 1.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.301897 1 O px 11 0.286405 1 O px
65 -0.281999 3 O px 69 -0.243953 3 O px
3 0.207194 1 O px 61 -0.192345 3 O px
Vector 37 Occ=2.000000D+00 E=-3.156672D-01
MO Center= 1.4D+00, -5.2D-01, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.209129 9 O py 283 0.209460 11 N py
279 0.207886 11 N py 225 0.194946 9 O py
281 -0.159699 11 N s 278 -0.157300 11 N px
Vector 38 Occ=2.000000D+00 E=-3.003489D-01
MO Center= 5.7D-01, -8.3D-01, -4.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.284558 9 O py 225 0.269295 9 O py
217 0.197802 9 O py 279 -0.176691 11 N py
43 -0.171771 2 C s 283 -0.169995 11 N py
Vector 39 Occ=2.000000D+00 E=-2.842669D-01
MO Center= -1.5D+00, 1.7D+00, 1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.437151 4 C s 67 -0.313505 3 O pz
71 -0.285112 3 O pz 159 -0.278155 6 C s
63 -0.216972 3 O pz 66 0.181912 3 O py
43 -0.163973 2 C s 70 0.161518 3 O py
Vector 40 Occ=0.000000D+00 E=-4.429109D-02
MO Center= 1.5D+00, -1.9D-01, -4.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.782725 7 H s 101 -0.709985 4 C s
198 -0.694963 8 C s 162 -0.609543 6 C pz
344 0.592307 16 H s 43 -0.480366 2 C s
364 0.481625 18 H s 281 -0.446980 11 N s
131 -0.383164 5 C px 374 0.349195 19 H s
Vector 41 Occ=0.000000D+00 E=-2.106074D-02
MO Center= 1.3D+00, -1.7D-01, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.409573 6 C s 160 1.193532 6 C px
198 1.080657 8 C s 101 -0.951795 4 C s
285 -0.936592 11 N s 344 -0.849393 16 H s
161 0.829667 6 C py 374 -0.825230 19 H s
162 -0.785893 6 C pz 178 0.709928 7 H s
Vector 42 Occ=0.000000D+00 E=-1.342939D-02
MO Center= 6.7D-02, 1.0D+00, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.680120 4 C s 344 -1.015773 16 H s
314 -0.990255 13 H s 159 -0.956186 6 C s
364 0.783496 18 H s 160 -0.624229 6 C px
133 -0.595776 5 C pz 324 -0.556776 14 H s
354 0.465694 17 H s 178 0.400234 7 H s
Vector 43 Occ=0.000000D+00 E=-1.332206D-04
MO Center= -4.6D-01, 1.1D+00, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.773766 8 C s 101 1.701332 4 C s
43 1.672038 2 C s 314 -1.417122 13 H s
178 -1.376971 7 H s 334 -1.144551 15 H s
374 0.832311 19 H s 131 0.806801 5 C px
162 0.727849 6 C pz 103 0.660002 4 C py
Vector 44 Occ=0.000000D+00 E= 1.468951D-03
MO Center= 1.4D+00, -5.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.585946 8 C s 101 2.503097 4 C s
159 -2.079841 6 C s 130 -2.026535 5 C s
334 1.690912 15 H s 178 -1.461182 7 H s
162 1.296657 6 C pz 354 -1.204571 17 H s
133 -1.146441 5 C pz 324 -1.028509 14 H s
Vector 45 Occ=0.000000D+00 E= 3.265072D-03
MO Center= 5.4D-01, 7.9D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 -1.654461 16 H s 101 1.558809 4 C s
178 1.087938 7 H s 374 -1.083694 19 H s
364 0.855512 18 H s 130 0.847289 5 C s
198 -0.649146 8 C s 131 0.520774 5 C px
162 -0.498480 6 C pz 285 -0.466186 11 N s
Vector 46 Occ=0.000000D+00 E= 2.712055D-02
MO Center= 8.6D-02, 1.0D-02, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.748925 6 C s 101 5.414760 4 C s
130 -4.520215 5 C s 198 3.544856 8 C s
324 -2.749861 14 H s 178 2.608421 7 H s
344 2.350077 16 H s 160 1.911671 6 C px
103 -1.538736 4 C py 364 -1.463674 18 H s
Vector 47 Occ=0.000000D+00 E= 3.012695D-02
MO Center= 8.6D-01, 2.0D-01, -7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.851622 4 C s 159 -4.144193 6 C s
314 -3.958668 13 H s 130 -2.649278 5 C s
198 2.445129 8 C s 103 2.295022 4 C py
344 2.057595 16 H s 354 -2.029483 17 H s
178 1.507987 7 H s 131 1.450708 5 C px
Vector 48 Occ=0.000000D+00 E= 3.557439D-02
MO Center= -1.9D-01, 4.5D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.023732 4 C s 43 -5.758388 2 C s
334 3.139961 15 H s 344 -2.394746 16 H s
133 -2.207329 5 C pz 324 -2.068246 14 H s
162 1.931477 6 C pz 104 1.892129 4 C pz
304 1.833327 12 H s 159 -1.793710 6 C s
Vector 49 Occ=0.000000D+00 E= 4.359658D-02
MO Center= 4.3D-01, 9.6D-02, -4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.770418 4 C s 43 -4.694529 2 C s
178 4.313225 7 H s 314 4.048512 13 H s
103 -3.975868 4 C py 334 -3.806755 15 H s
324 -3.609591 14 H s 159 -3.154882 6 C s
132 2.447657 5 C py 162 -2.435343 6 C pz
Vector 50 Occ=0.000000D+00 E= 4.791026D-02
MO Center= 6.7D-01, 8.5D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.086858 8 C s 161 4.275762 6 C py
344 -4.132994 16 H s 334 3.402406 15 H s
133 -2.944760 5 C pz 130 -2.878706 5 C s
364 -2.187308 18 H s 162 2.018517 6 C pz
374 1.938086 19 H s 324 1.599001 14 H s
Vector 51 Occ=0.000000D+00 E= 6.537596D-02
MO Center= 3.0D-01, 3.4D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.223585 2 C s 285 -3.717090 11 N s
344 -3.676419 16 H s 131 3.557252 5 C px
102 3.192226 4 C px 160 3.023254 6 C px
314 2.880415 13 H s 46 -2.739402 2 C pz
354 -2.290676 17 H s 198 2.251941 8 C s
Vector 52 Occ=0.000000D+00 E= 7.243913D-02
MO Center= 5.1D-01, -5.5D-01, -8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.307433 2 C s 324 4.144251 14 H s
285 -4.069807 11 N s 160 3.800071 6 C px
314 -2.916714 13 H s 198 2.641534 8 C s
103 2.612743 4 C py 364 -2.535285 18 H s
200 2.517760 8 C py 101 -2.090526 4 C s
Vector 53 Occ=0.000000D+00 E= 7.612630D-02
MO Center= 1.7D-01, 6.1D-01, -5.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.617934 4 C s 43 -4.447387 2 C s
285 -3.353574 11 N s 198 3.178587 8 C s
374 -2.916384 19 H s 344 2.690960 16 H s
324 -2.633605 14 H s 178 -2.439798 7 H s
130 2.405854 5 C s 334 -2.233326 15 H s
Vector 54 Occ=0.000000D+00 E= 8.351788D-02
MO Center= -1.1D-01, -6.5D-02, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.734014 8 C s 43 11.736168 2 C s
130 -7.918524 5 C s 101 -6.962763 4 C s
161 6.294150 6 C py 200 5.207552 8 C py
285 -4.632889 11 N s 160 4.366014 6 C px
104 -3.675713 4 C pz 178 -3.437226 7 H s
Vector 55 Occ=0.000000D+00 E= 8.886062D-02
MO Center= 1.6D-01, 5.9D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.264463 4 C s 160 5.578851 6 C px
43 -4.145539 2 C s 104 3.599628 4 C pz
285 -3.142727 11 N s 103 -2.874053 4 C py
314 2.576296 13 H s 161 -2.404953 6 C py
374 -2.086728 19 H s 200 1.848195 8 C py
Vector 56 Occ=0.000000D+00 E= 9.253128D-02
MO Center= -1.8D-01, 1.6D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.835626 4 C s 159 -5.106176 6 C s
160 -4.962402 6 C px 131 4.073635 5 C px
43 3.575559 2 C s 130 -2.863739 5 C s
364 2.427540 18 H s 285 2.283035 11 N s
334 -2.293304 15 H s 304 -2.006710 12 H s
Vector 57 Occ=0.000000D+00 E= 9.934638D-02
MO Center= -6.7D-02, -2.3D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.323393 2 C s 198 7.327901 8 C s
130 -5.046081 5 C s 101 5.004808 4 C s
159 -4.770887 6 C s 131 2.338825 5 C px
201 2.334507 8 C pz 178 -2.232324 7 H s
104 -2.135937 4 C pz 72 -2.016083 3 O s
Vector 58 Occ=0.000000D+00 E= 1.011315D-01
MO Center= -8.8D-02, -4.2D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.312676 4 C s 159 -11.544561 6 C s
198 8.103250 8 C s 130 -7.423884 5 C s
43 -6.317696 2 C s 162 5.276425 6 C pz
131 5.088638 5 C px 102 3.963919 4 C px
285 3.827793 11 N s 178 -3.069025 7 H s
Vector 59 Occ=0.000000D+00 E= 1.027268D-01
MO Center= 4.0D-01, 1.1D+00, -5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.035035 5 C s 159 6.596097 6 C s
198 -6.167249 8 C s 334 -4.354452 15 H s
199 -3.350410 8 C px 344 -3.345742 16 H s
285 -3.082845 11 N s 131 2.870884 5 C px
161 -2.884899 6 C py 103 2.649105 4 C py
Vector 60 Occ=0.000000D+00 E= 1.107426D-01
MO Center= 4.6D-01, 5.8D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.565810 4 C s 43 -5.982332 2 C s
159 -5.673977 6 C s 178 4.923736 7 H s
344 -3.866541 16 H s 103 3.775872 4 C py
314 -3.389212 13 H s 160 -3.265576 6 C px
162 -3.199739 6 C pz 132 -2.360406 5 C py
Vector 61 Occ=0.000000D+00 E= 1.131658D-01
MO Center= -2.1D-01, 4.2D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.199239 4 C s 198 13.480856 8 C s
43 -11.307504 2 C s 159 -10.546268 6 C s
130 -8.655801 5 C s 161 6.762090 6 C py
104 6.015029 4 C pz 133 -5.027123 5 C pz
46 3.872753 2 C pz 103 -3.496653 4 C py
Vector 62 Occ=0.000000D+00 E= 1.214895D-01
MO Center= 5.8D-02, 3.0D-01, -7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.609706 4 C s 159 -12.787557 6 C s
131 7.986935 5 C px 130 -4.966809 5 C s
43 -4.296878 2 C s 133 3.888499 5 C pz
161 -3.791392 6 C py 198 -3.588019 8 C s
344 3.186347 16 H s 102 2.830322 4 C px
Vector 63 Occ=0.000000D+00 E= 1.298846D-01
MO Center= 6.5D-01, 6.4D-02, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.261269 8 C s 159 -13.812438 6 C s
101 13.158481 4 C s 43 -12.533814 2 C s
130 -12.092794 5 C s 161 8.236983 6 C py
178 8.028169 7 H s 132 5.928952 5 C py
334 -5.935057 15 H s 103 -4.696822 4 C py
Vector 64 Occ=0.000000D+00 E= 1.359036D-01
MO Center= -1.2D-01, 1.0D+00, -7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.745823 8 C s 344 -7.717505 16 H s
130 -7.238061 5 C s 133 -6.759769 5 C pz
161 6.576220 6 C py 160 -6.225230 6 C px
314 5.455251 13 H s 159 -5.334792 6 C s
103 -4.559820 4 C py 102 4.116897 4 C px
Vector 65 Occ=0.000000D+00 E= 1.368466D-01
MO Center= 8.5D-01, 2.9D-01, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.060150 5 C s 159 6.899535 6 C s
198 -6.504872 8 C s 324 -4.677302 14 H s
199 -4.648828 8 C px 285 -4.537261 11 N s
43 -4.294576 2 C s 314 3.880233 13 H s
160 3.836776 6 C px 103 -3.080485 4 C py
Vector 66 Occ=0.000000D+00 E= 1.391481D-01
MO Center= -5.6D-01, -9.1D-03, -6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.588888 4 C s 159 -13.818796 6 C s
324 -10.206119 14 H s 103 -6.466257 4 C py
178 5.898442 7 H s 131 5.078141 5 C px
133 5.003203 5 C pz 130 -4.486484 5 C s
161 -4.495577 6 C py 314 3.594146 13 H s
Vector 67 Occ=0.000000D+00 E= 1.436210D-01
MO Center= -7.6D-02, -2.7D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.449793 4 C s 324 -4.833308 14 H s
45 4.707598 2 C py 131 4.728086 5 C px
304 4.724828 12 H s 159 -4.098876 6 C s
162 3.862405 6 C pz 103 -3.645014 4 C py
104 -3.445351 4 C pz 43 2.800427 2 C s
Vector 68 Occ=0.000000D+00 E= 1.479811D-01
MO Center= 1.1D+00, 1.1D-01, 3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.586813 4 C s 159 -13.054758 6 C s
198 13.015357 8 C s 43 -12.492074 2 C s
162 8.966635 6 C pz 130 -7.134513 5 C s
178 -6.801986 7 H s 133 -4.638605 5 C pz
161 4.363157 6 C py 104 3.767719 4 C pz
Vector 69 Occ=0.000000D+00 E= 1.527864D-01
MO Center= -6.9D-01, 7.2D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.357124 2 C s 130 -16.592846 5 C s
101 -10.547882 4 C s 198 10.449862 8 C s
159 -7.930763 6 C s 104 -5.903104 4 C pz
314 -5.635350 13 H s 161 5.100097 6 C py
46 -5.067973 2 C pz 324 5.014752 14 H s
Vector 70 Occ=0.000000D+00 E= 1.592499D-01
MO Center= -2.9D-01, 5.3D-01, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.672602 2 C s 102 13.145532 4 C px
159 -11.063983 6 C s 198 -8.862087 8 C s
131 7.771678 5 C px 130 -7.459232 5 C s
46 -6.491838 2 C pz 161 -6.432060 6 C py
132 -5.395816 5 C py 314 4.851370 13 H s
Vector 71 Occ=0.000000D+00 E= 1.615835D-01
MO Center= 2.6D-01, 7.7D-01, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.943224 4 C s 43 -16.555122 2 C s
159 -15.747871 6 C s 130 -8.355344 5 C s
132 -8.360163 5 C py 104 7.698488 4 C pz
334 6.343517 15 H s 198 5.862064 8 C s
103 5.590640 4 C py 162 4.592164 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.694176D-01
MO Center= 1.8D+00, 9.1D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.021719 4 C s 159 -13.228555 6 C s
334 -7.891674 15 H s 131 7.703756 5 C px
130 -5.804642 5 C s 102 4.452434 4 C px
285 4.197828 11 N s 198 4.038158 8 C s
133 3.696629 5 C pz 364 3.682466 18 H s
Vector 73 Occ=0.000000D+00 E= 1.798437D-01
MO Center= 1.0D+00, 1.0D-01, -7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.403950 5 C s 43 -7.243398 2 C s
159 5.881730 6 C s 198 -5.320693 8 C s
285 -4.147835 11 N s 344 -3.676404 16 H s
374 3.475783 19 H s 364 -2.837158 18 H s
126 -2.678858 5 C s 288 2.600798 11 N pz
Vector 74 Occ=0.000000D+00 E= 1.872202D-01
MO Center= -1.5D-01, 2.5D-02, -2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -16.925261 8 C s 159 15.697097 6 C s
130 14.462604 5 C s 101 -14.160572 4 C s
43 -7.851745 2 C s 131 -6.752432 5 C px
102 -5.920989 4 C px 160 -4.813497 6 C px
200 -4.665708 8 C py 285 4.443463 11 N s
Vector 75 Occ=0.000000D+00 E= 1.942908D-01
MO Center= 4.2D-01, 4.0D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.302113 4 C s 159 -15.737372 6 C s
131 11.812348 5 C px 130 -8.146958 5 C s
132 -7.764586 5 C py 102 6.499702 4 C px
103 6.199817 4 C py 324 4.300041 14 H s
198 3.768379 8 C s 285 -3.581740 11 N s
Vector 76 Occ=0.000000D+00 E= 2.064050D-01
MO Center= 1.3D+00, 1.7D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.800158 4 C s 43 -29.249310 2 C s
198 26.486273 8 C s 159 -16.726390 6 C s
130 -11.988783 5 C s 161 11.779311 6 C py
104 11.461099 4 C pz 162 10.658787 6 C pz
133 -8.150425 5 C pz 46 6.442259 2 C pz
Vector 77 Occ=0.000000D+00 E= 2.104178D-01
MO Center= 1.4D-01, 5.8D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.641145 4 C s 159 -12.521409 6 C s
131 11.277742 5 C px 133 10.586046 5 C pz
161 -6.651445 6 C py 102 6.505362 4 C px
344 5.901719 16 H s 43 -4.903532 2 C s
104 -3.907101 4 C pz 334 -3.745548 15 H s
Vector 78 Occ=0.000000D+00 E= 2.135554D-01
MO Center= -1.6D-01, -2.6D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.565322 8 C s 43 16.141404 2 C s
130 -14.206081 5 C s 159 -8.716821 6 C s
161 7.364466 6 C py 160 5.020821 6 C px
102 4.426734 4 C px 104 -4.290331 4 C pz
285 -3.917588 11 N s 131 3.648785 5 C px
Vector 79 Occ=0.000000D+00 E= 2.259157D-01
MO Center= 2.6D-01, -4.0D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.648412 4 C s 43 -23.524331 2 C s
198 -11.757079 8 C s 130 9.899345 5 C s
159 -9.329852 6 C s 161 -8.174913 6 C py
132 -7.891929 5 C py 131 7.589020 5 C px
285 -7.432216 11 N s 104 7.378100 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.275531D-01
MO Center= 5.3D-01, 1.3D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.253621 8 C s 130 -17.670743 5 C s
159 -14.215925 6 C s 43 12.983548 2 C s
131 9.575080 5 C px 101 9.081864 4 C s
161 9.016735 6 C py 162 7.783888 6 C pz
102 7.037886 4 C px 285 -6.136059 11 N s
Vector 81 Occ=0.000000D+00 E= 2.373397D-01
MO Center= 9.6D-01, -4.7D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.020263 2 C s 130 -10.986912 5 C s
101 -10.532254 4 C s 162 -9.480241 6 C pz
178 8.101276 7 H s 104 -7.526352 4 C pz
198 6.200504 8 C s 102 5.934973 4 C px
159 -5.898396 6 C s 126 4.909594 5 C s
Vector 82 Occ=0.000000D+00 E= 2.449762D-01
MO Center= 4.7D-01, -2.7D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.313498 6 C s 101 -14.550119 4 C s
43 -11.565218 2 C s 130 11.547599 5 C s
131 -8.691589 5 C px 102 -8.600919 4 C px
160 -6.101903 6 C px 132 5.219666 5 C py
133 4.414518 5 C pz 162 -4.115813 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.483114D-01
MO Center= -8.5D-01, 4.8D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.749568 4 C s 43 -15.138021 2 C s
198 13.596295 8 C s 159 -12.438976 6 C s
130 -8.283077 5 C s 103 -8.159686 4 C py
161 5.607406 6 C py 132 5.352095 5 C py
314 5.315306 13 H s 104 4.769658 4 C pz
Vector 84 Occ=0.000000D+00 E= 2.571916D-01
MO Center= -8.2D-02, 5.8D-02, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.974316 4 C s 160 10.875940 6 C px
43 -10.792128 2 C s 199 -5.206992 8 C px
46 4.283348 2 C pz 130 4.219885 5 C s
131 -3.631972 5 C px 103 3.302994 4 C py
285 -3.057666 11 N s 104 2.993949 4 C pz
Vector 85 Occ=0.000000D+00 E= 2.583473D-01
MO Center= -4.2D-01, -5.5D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.198359 2 C s 101 -20.994759 4 C s
159 7.348483 6 C s 104 -7.047981 4 C pz
46 -5.498967 2 C pz 198 4.881840 8 C s
324 -4.854539 14 H s 126 -4.829549 5 C s
194 4.774771 8 C s 97 4.274059 4 C s
Vector 86 Occ=0.000000D+00 E= 2.720403D-01
MO Center= 1.5D-01, -7.9D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.801588 4 C s 159 -31.168049 6 C s
198 31.039192 8 C s 130 -28.974143 5 C s
285 13.320131 11 N s 43 -10.702162 2 C s
161 9.425038 6 C py 200 7.565687 8 C py
102 4.881597 4 C px 199 4.904009 8 C px
Vector 87 Occ=0.000000D+00 E= 2.764889D-01
MO Center= 4.9D-01, 6.6D-02, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.002594 6 C s 160 12.278222 6 C px
130 10.722967 5 C s 131 -9.779956 5 C px
43 -8.392319 2 C s 285 -8.271220 11 N s
101 -7.461327 4 C s 102 -5.735407 4 C px
178 -5.377923 7 H s 104 4.382352 4 C pz
Vector 88 Occ=0.000000D+00 E= 2.864557D-01
MO Center= -3.3D-01, -1.5D+00, -8.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.102381 4 C s 159 -11.361034 6 C s
285 8.847988 11 N s 130 -8.576678 5 C s
43 -7.030854 2 C s 198 6.899480 8 C s
162 4.442878 6 C pz 104 3.444646 4 C pz
14 2.928031 1 O s 303 -2.558268 12 H s
Vector 89 Occ=0.000000D+00 E= 2.887197D-01
MO Center= -3.8D-01, 2.2D-01, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.745082 5 C px 159 -8.821489 6 C s
43 8.473974 2 C s 130 -7.364548 5 C s
285 -6.764936 11 N s 101 6.225730 4 C s
102 6.234217 4 C px 132 -4.804562 5 C py
162 4.677456 6 C pz 198 4.581850 8 C s
Vector 90 Occ=0.000000D+00 E= 2.920365D-01
MO Center= 3.9D-01, -3.3D-01, 5.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -9.392667 11 N s 198 8.696559 8 C s
160 5.051651 6 C px 256 -4.011674 10 O s
101 -3.813879 4 C s 159 3.828712 6 C s
200 3.563041 8 C py 194 3.338603 8 C s
161 2.970884 6 C py 132 2.585919 5 C py
Vector 91 Occ=0.000000D+00 E= 2.986487D-01
MO Center= -4.3D-01, -2.6D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.015450 4 C s 159 -14.114652 6 C s
103 -10.433748 4 C py 160 9.560174 6 C px
198 8.872174 8 C s 130 -7.267562 5 C s
43 -6.375887 2 C s 324 -5.881249 14 H s
314 5.361820 13 H s 323 -3.963655 14 H s
Vector 92 Occ=0.000000D+00 E= 3.059784D-01
MO Center= 2.5D-02, -3.4D-01, 6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.914009 4 C s 159 -19.858200 6 C s
43 -14.257320 2 C s 130 -8.754611 5 C s
131 8.214167 5 C px 162 8.180142 6 C pz
285 7.165005 11 N s 46 5.045280 2 C pz
39 -4.488268 2 C s 200 4.049484 8 C py
Vector 93 Occ=0.000000D+00 E= 3.073060D-01
MO Center= -9.5D-01, 4.5D-02, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.702871 2 C s 101 -6.636956 4 C s
102 6.180227 4 C px 198 -5.506459 8 C s
285 -4.632948 11 N s 161 -3.920442 6 C py
131 3.730947 5 C px 344 -3.696541 16 H s
72 -3.576945 3 O s 133 -3.444197 5 C pz
Vector 94 Occ=0.000000D+00 E= 3.137222D-01
MO Center= -1.3D+00, 1.1D+00, 6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.647007 4 C s 159 -27.548347 6 C s
43 -20.636198 2 C s 198 17.628341 8 C s
130 -11.439638 5 C s 131 9.819034 5 C px
161 6.931892 6 C py 162 5.891580 6 C pz
104 5.828771 4 C pz 102 5.656881 4 C px
Vector 95 Occ=0.000000D+00 E= 3.224805D-01
MO Center= -3.9D-01, -3.6D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.379957 4 C s 160 5.849920 6 C px
198 5.319084 8 C s 256 -5.021452 10 O s
155 -2.921299 6 C s 194 2.724413 8 C s
126 2.501302 5 C s 373 -2.352608 19 H s
16 -2.162072 1 O py 258 -2.016546 10 O py
Vector 96 Occ=0.000000D+00 E= 3.300858D-01
MO Center= -1.2D+00, 7.9D-01, 8.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.803223 4 C s 159 -14.467678 6 C s
43 -12.933183 2 C s 131 7.220753 5 C px
103 -6.536577 4 C py 160 -6.182146 6 C px
178 5.239679 7 H s 45 5.193109 2 C py
334 -4.506329 15 H s 102 3.894744 4 C px
Vector 97 Occ=0.000000D+00 E= 3.361391D-01
MO Center= -4.4D-02, -2.4D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.587778 8 C s 130 -10.215846 5 C s
103 7.663054 4 C py 159 -7.521605 6 C s
43 5.722245 2 C s 314 -5.607996 13 H s
101 5.113341 4 C s 161 4.757401 6 C py
72 -4.423673 3 O s 132 -3.983612 5 C py
Vector 98 Occ=0.000000D+00 E= 3.417369D-01
MO Center= -4.1D-02, -4.1D-02, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 21.309404 11 N s 130 -14.395085 5 C s
43 13.882516 2 C s 101 -10.712594 4 C s
159 -7.042039 6 C s 14 -6.599626 1 O s
373 -6.173814 19 H s 46 -5.299545 2 C pz
39 4.383918 2 C s 286 -4.115016 11 N px
Vector 99 Occ=0.000000D+00 E= 3.507846D-01
MO Center= -3.8D-01, -1.4D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.119849 6 C s 101 -28.638113 4 C s
130 25.709678 5 C s 198 -11.072413 8 C s
102 -9.628488 4 C px 160 -8.038696 6 C px
131 -7.046484 5 C px 178 -5.843747 7 H s
177 -5.594323 7 H s 227 -5.472839 9 O s
Vector 100 Occ=0.000000D+00 E= 3.564592D-01
MO Center= -3.4D-01, -5.5D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.144635 4 C s 43 -16.856718 2 C s
256 -6.481146 10 O s 130 6.064815 5 C s
198 5.990889 8 C s 324 -5.033142 14 H s
72 4.977991 3 O s 162 4.690753 6 C pz
103 -4.646808 4 C py 46 4.392320 2 C pz
Vector 101 Occ=0.000000D+00 E= 3.711861D-01
MO Center= -3.5D-02, 2.8D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -22.911351 8 C s 130 22.631898 5 C s
101 21.200746 4 C s 43 -12.783900 2 C s
256 8.432593 10 O s 161 -8.090700 6 C py
104 6.713449 4 C pz 14 -5.739631 1 O s
159 5.709147 6 C s 132 -5.409019 5 C py
Vector 102 Occ=0.000000D+00 E= 3.810171D-01
MO Center= -6.5D-01, 5.7D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.919147 4 C s 43 -20.003758 2 C s
159 -17.685831 6 C s 132 -10.998394 5 C py
104 6.939294 4 C pz 256 6.862447 10 O s
160 -6.378682 6 C px 334 6.230522 15 H s
131 5.715608 5 C px 133 -5.737258 5 C pz
Vector 103 Occ=0.000000D+00 E= 3.945305D-01
MO Center= -1.2D-01, -1.2D-01, 1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.274169 2 C s 101 -13.263983 4 C s
285 -12.198758 11 N s 14 -10.412681 1 O s
198 7.393229 8 C s 303 6.060520 12 H s
314 4.875575 13 H s 103 -4.671834 4 C py
227 -4.399156 9 O s 130 -3.827159 5 C s
Vector 104 Occ=0.000000D+00 E= 3.961684D-01
MO Center= 8.0D-01, -5.4D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.437300 4 C s 159 -14.624092 6 C s
256 -8.223353 10 O s 102 7.719960 4 C px
131 7.719236 5 C px 285 7.464005 11 N s
130 -6.367281 5 C s 199 5.419646 8 C px
162 4.615879 6 C pz 334 -4.153394 15 H s
Vector 105 Occ=0.000000D+00 E= 4.054739D-01
MO Center= -3.2D-02, -1.2D-02, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.197012 4 C s 159 -13.909122 6 C s
43 13.087421 2 C s 131 11.729775 5 C px
285 -9.238465 11 N s 133 7.183311 5 C pz
102 7.073215 4 C px 161 -6.614960 6 C py
160 6.049679 6 C px 256 5.156487 10 O s
Vector 106 Occ=0.000000D+00 E= 4.197444D-01
MO Center= -4.6D-01, 3.9D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.281817 2 C s 159 -10.032091 6 C s
14 -8.394342 1 O s 131 7.874378 5 C px
130 -7.436113 5 C s 39 7.354883 2 C s
227 6.780754 9 O s 103 6.698071 4 C py
194 -5.969604 8 C s 102 5.848258 4 C px
Vector 107 Occ=0.000000D+00 E= 4.296958D-01
MO Center= 6.6D-02, 5.2D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.511191 4 C s 43 -10.669584 2 C s
285 9.142069 11 N s 97 7.778586 4 C s
159 -7.655528 6 C s 126 -4.571090 5 C s
178 4.124706 7 H s 72 3.768568 3 O s
162 -3.764338 6 C pz 39 -3.679452 2 C s
Vector 108 Occ=0.000000D+00 E= 4.505946D-01
MO Center= -1.9D-01, 6.7D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -9.140246 8 C s 43 8.913192 2 C s
101 -8.690389 4 C s 14 -7.419773 1 O s
126 -5.138394 5 C s 97 -4.702638 4 C s
132 -3.991226 5 C py 45 -3.734546 2 C py
200 -3.556877 8 C py 102 3.328187 4 C px
Vector 109 Occ=0.000000D+00 E= 4.601466D-01
MO Center= 5.9D-01, 2.2D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.023895 8 C s 130 -11.368081 5 C s
101 -10.052311 4 C s 161 9.138598 6 C py
133 -6.338615 5 C pz 194 5.953639 8 C s
72 5.290723 3 O s 162 4.748370 6 C pz
39 -4.671086 2 C s 103 4.260813 4 C py
Vector 110 Occ=0.000000D+00 E= 4.643737D-01
MO Center= -2.3D-01, 4.2D-01, 4.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.871887 4 C s 227 6.051031 9 O s
103 -5.634535 4 C py 72 -5.381534 3 O s
198 -5.029871 8 C s 155 -4.617851 6 C s
159 -4.543871 6 C s 323 -3.282175 14 H s
200 -3.003421 8 C py 314 2.853309 13 H s
Vector 111 Occ=0.000000D+00 E= 4.771890D-01
MO Center= -5.6D-01, 5.0D-01, 6.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.494666 8 C s 43 15.873162 2 C s
155 12.306898 6 C s 130 -11.344588 5 C s
159 -11.115957 6 C s 39 9.221570 2 C s
14 -8.481248 1 O s 101 7.984919 4 C s
102 6.747137 4 C px 285 -6.633299 11 N s
Vector 112 Occ=0.000000D+00 E= 4.869937D-01
MO Center= 2.4D-01, 8.9D-02, -3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.785104 4 C s 43 -16.189067 2 C s
133 6.536324 5 C pz 14 6.493550 1 O s
39 -6.094308 2 C s 159 -5.866577 6 C s
344 4.841179 16 H s 303 -4.773170 12 H s
46 3.595104 2 C pz 194 -3.057796 8 C s
Vector 113 Occ=0.000000D+00 E= 4.966691D-01
MO Center= 6.5D-01, 2.5D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.611683 8 C s 101 11.381789 4 C s
43 -7.569665 2 C s 130 6.623068 5 C s
126 -6.437303 5 C s 161 -6.357523 6 C py
227 4.585374 9 O s 353 -4.116826 17 H s
133 3.644550 5 C pz 200 -3.384062 8 C py
Vector 114 Occ=0.000000D+00 E= 5.097992D-01
MO Center= 4.8D-01, -3.0D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.156969 5 C s 159 11.104726 6 C s
198 -9.681448 8 C s 101 -9.553519 4 C s
43 -9.438005 2 C s 194 -9.379448 8 C s
227 6.553553 9 O s 285 -6.467061 11 N s
97 -5.566914 4 C s 131 -5.573384 5 C px
center of mass
--------------
x = -0.07130782 y = -0.06447901 z = 0.06533153
moments of inertia (a.u.)
------------------
1560.596946237952 580.156004830685 432.517409782451
580.156004830685 1637.764577265922 -381.974197787145
432.517409782451 -381.974197787145 2341.174164635412
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 1.726423 0.774411 0.774411 0.177602
1 0 1 0 0.362220 0.885146 0.885146 -1.408071
1 0 0 1 -1.084161 -1.257302 -1.257302 1.430444
2 2 0 0 -41.788350 -351.868897 -351.868897 661.949444
2 1 1 0 4.575768 149.621445 149.621445 -294.667122
2 1 0 1 3.121981 111.732594 111.732594 -220.343206
2 0 2 0 -53.492742 -323.314746 -323.314746 593.136749
2 0 1 1 -7.242093 -94.653521 -94.653521 182.064948
2 0 0 2 -47.923838 -138.917950 -138.917950 229.912062
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.519240 0.074267 2.694627 0.002858 0.004441 -0.004009
2 C -3.016491 2.356034 1.663757 -0.001384 0.003744 0.002778
3 O -3.266507 4.234069 2.896533 -0.000889 -0.007048 -0.003255
4 C -2.076607 2.284048 -1.035698 0.007796 -0.005803 0.007379
5 C 0.812522 2.071479 -1.263110 0.004534 0.001642 0.001176
6 C 2.106529 -0.252051 -0.078330 -0.008234 -0.000408 0.008944
7 H 1.758314 -0.307193 1.955526 0.000927 -0.000429 -0.000019
8 C 1.159653 -2.817649 -1.099252 -0.005483 0.002732 -0.008542
9 O -0.999586 -3.261083 -1.635154 0.010997 -0.001721 0.000969
10 O 2.916539 -4.639178 -1.193841 -0.004337 -0.007036 -0.000985
11 N 4.892494 -0.179997 -0.425151 0.004624 -0.002137 0.001383
12 H -3.382998 -1.249851 1.445674 -0.002114 0.001814 0.002445
13 H -2.684592 4.031425 -1.953470 -0.003080 -0.000751 -0.003991
14 H -3.026967 0.776420 -2.058527 -0.003603 0.002867 -0.000245
15 H 1.654619 3.752038 -0.406986 -0.000069 0.001193 0.000124
16 H 1.264154 2.138140 -3.279264 -0.001592 0.000998 -0.001171
17 H 4.497267 -3.839927 -0.644173 0.000259 0.002662 0.001088
18 H 5.609325 1.384352 0.420682 -0.001090 0.003290 -0.003570
19 H 5.277738 0.050735 -2.294473 -0.000121 -0.000050 -0.000500
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.81 |
----------------------------------------
| WALL | 0.01 | 10.83 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -551.82680517 -5.1D-03 0.01036 0.00199 0.05184 0.14972 158.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.35141 -0.00637
2 Stretch 1 12 0.96591 -0.00315
3 Stretch 2 3 1.19614 -0.00753
4 Stretch 2 4 1.51308 -0.00135
5 Stretch 4 5 1.53771 0.00045
6 Stretch 4 13 1.09289 0.00205
7 Stretch 4 14 1.08737 -0.00032
8 Stretch 5 6 1.54071 0.00088
9 Stretch 5 15 1.09302 0.00099
10 Stretch 5 16 1.09391 0.00083
11 Stretch 6 7 1.09232 -0.00016
12 Stretch 6 8 1.54472 0.00510
13 Stretch 6 11 1.48614 0.00375
14 Stretch 8 9 1.20044 -0.01036
15 Stretch 8 10 1.34014 0.00031
16 Stretch 10 17 0.98143 0.00169
17 Stretch 11 18 1.01465 0.00070
18 Stretch 11 19 1.01734 0.00045
19 Bend 1 2 3 120.02805 -0.00153
20 Bend 1 2 4 115.04380 0.00114
21 Bend 2 1 12 110.93163 0.00094
22 Bend 2 4 5 113.73741 0.00133
23 Bend 2 4 13 107.54617 -0.00079
24 Bend 2 4 14 109.65671 -0.00065
25 Bend 3 2 4 124.90189 0.00040
26 Bend 4 5 6 117.93171 0.00077
27 Bend 4 5 15 108.26373 -0.00104
28 Bend 4 5 16 106.92906 -0.00034
29 Bend 5 4 13 108.65134 -0.00010
30 Bend 5 4 14 111.54385 0.00118
31 Bend 5 6 7 110.32181 0.00021
32 Bend 5 6 8 114.51426 0.00032
33 Bend 5 6 11 111.72583 -0.00157
34 Bend 6 5 15 107.42458 0.00085
35 Bend 6 5 16 108.99680 -0.00038
36 Bend 6 8 9 124.27534 0.00164
37 Bend 6 8 10 114.84673 0.00173
38 Bend 6 11 18 109.71383 -0.00104
39 Bend 6 11 19 108.78054 -0.00041
40 Bend 7 6 8 105.45027 0.00093
41 Bend 7 6 11 106.84069 0.00059
42 Bend 8 6 11 107.52614 -0.00033
43 Bend 8 10 17 105.67895 -0.00227
44 Bend 9 8 10 120.72374 -0.00340
45 Bend 13 4 14 105.27282 -0.00125
46 Bend 15 5 16 106.79465 0.00008
47 Bend 18 11 19 104.83866 -0.00042
48 Torsion 1 2 4 5 -89.41683 -0.00079
49 Torsion 1 2 4 13 150.22167 -0.00095
50 Torsion 1 2 4 14 36.24867 0.00127
51 Torsion 2 4 5 6 59.82208 0.00157
52 Torsion 2 4 5 15 -62.31064 0.00074
53 Torsion 2 4 5 16 -177.05070 0.00133
54 Torsion 3 2 1 12 174.84642 -0.00092
55 Torsion 3 2 4 5 88.71067 -0.00050
56 Torsion 3 2 4 13 -31.65083 -0.00065
57 Torsion 3 2 4 14 -145.62383 0.00156
58 Torsion 4 2 1 12 -6.92733 -0.00061
59 Torsion 4 5 6 7 -60.69232 -0.00001
60 Torsion 4 5 6 8 58.06600 0.00156
61 Torsion 4 5 6 11 -179.38660 0.00012
62 Torsion 5 6 8 9 -37.45559 -0.00076
63 Torsion 5 6 8 10 147.04437 -0.00026
64 Torsion 5 6 11 18 60.52530 -0.00122
65 Torsion 5 6 11 19 -53.62859 0.00005
66 Torsion 6 5 4 13 179.55918 0.00136
67 Torsion 6 5 4 14 -64.83639 0.00045
68 Torsion 6 8 10 17 -3.04106 0.00003
69 Torsion 7 6 5 15 61.86695 -0.00014
70 Torsion 7 6 5 16 177.22864 0.00021
71 Torsion 7 6 8 9 84.01443 0.00035
72 Torsion 7 6 8 10 -91.48562 0.00085
73 Torsion 7 6 11 18 -60.21945 -0.00093
74 Torsion 7 6 11 19 -174.37334 0.00034
75 Torsion 8 6 5 15 -179.37473 0.00143
76 Torsion 8 6 5 16 -64.01304 0.00178
77 Torsion 8 6 11 18 -173.01717 -0.00213
78 Torsion 8 6 11 19 72.82894 -0.00085
79 Torsion 9 8 6 11 -162.25165 0.00131
80 Torsion 9 8 10 17 -178.71576 0.00027
81 Torsion 10 8 6 11 22.24831 0.00181
82 Torsion 11 6 5 15 -56.82732 -0.00001
83 Torsion 11 6 5 16 58.53437 0.00033
84 Torsion 13 4 5 15 57.42647 0.00053
85 Torsion 13 4 5 16 -57.31360 0.00112
86 Torsion 14 4 5 15 173.03089 -0.00038
87 Torsion 14 4 5 16 58.29083 0.00021
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.44718E-06
Largest S eigenvalue : 7.44718E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 155.9
Time prior to 1st pass: 155.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8255006158 -1.12D+03 7.92D-04 1.96D-02 161.5
d= 0,ls=0.0,diis 2 -551.8284793281 -2.98D-03 9.18D-05 4.86D-04 167.1
d= 0,ls=0.0,diis 3 -551.8284196664 5.97D-05 5.42D-05 1.34D-03 172.7
d= 0,ls=0.0,diis 4 -551.8285360195 -1.16D-04 1.24D-05 4.74D-05 178.2
d= 0,ls=0.0,diis 5 -551.8285399528 -3.93D-06 4.41D-06 3.76D-06 183.8
d= 0,ls=0.0,diis 6 -551.8285403311 -3.78D-07 1.42D-06 5.57D-07 189.4
Total DFT energy = -551.828540331148
One electron energy = -1874.145793204930
Coulomb energy = 828.931200966293
Exchange-Corr. energy = -71.872184856975
Nuclear repulsion energy = 565.258236764465
Numeric. integr. density = 77.999930832730
Total iterative time = 33.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020192D+01
MO Center= -1.1D+00, 1.2D+00, -5.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565202 4 C s 89 0.452840 4 C s
Vector 11 Occ=2.000000D+00 E=-1.135277D+00
MO Center= 9.0D-01, -2.0D+00, -6.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.406285 10 O s 219 0.253943 9 O s
252 0.251271 10 O s 190 0.227613 8 C s
Vector 12 Occ=2.000000D+00 E=-1.107725D+00
MO Center= -1.7D+00, 7.5D-01, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.402658 1 O s 64 0.264155 3 O s
10 0.246618 1 O s 35 0.227567 2 C s
68 0.159915 3 O s
Vector 13 Occ=2.000000D+00 E=-1.054576D+00
MO Center= 3.4D-01, -1.8D+00, -6.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.410512 9 O s 248 -0.315409 10 O s
223 0.292918 9 O s 252 -0.194640 10 O s
Vector 14 Occ=2.000000D+00 E=-1.028616D+00
MO Center= -1.7D+00, 1.2D+00, 1.3D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.403306 3 O s 6 -0.331474 1 O s
68 0.276430 3 O s 10 -0.210224 1 O s
Vector 15 Occ=2.000000D+00 E=-9.444737D-01
MO Center= 2.1D+00, 5.4D-04, -2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.428468 11 N s 151 0.228547 6 C s
281 0.222282 11 N s
Vector 16 Occ=2.000000D+00 E=-8.214343D-01
MO Center= 5.5D-02, 9.0D-01, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.306699 5 C s 93 0.281110 4 C s
277 -0.169546 11 N s
Vector 17 Occ=2.000000D+00 E=-7.430912D-01
MO Center= 4.8D-01, 1.6D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.296419 6 C s 93 -0.242775 4 C s
277 -0.171622 11 N s 190 0.158674 8 C s
Vector 18 Occ=2.000000D+00 E=-6.736240D-01
MO Center= 1.3D-01, 4.7D-01, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.296672 5 C s 190 -0.183238 8 C s
35 -0.171129 2 C s 93 -0.168791 4 C s
Vector 19 Occ=2.000000D+00 E=-6.348552D-01
MO Center= 1.3D+00, -1.8D+00, -5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.293087 10 O px 245 0.200735 10 O px
190 -0.194792 8 C s 253 0.188459 10 O px
352 0.151985 17 H s
Vector 20 Occ=2.000000D+00 E=-6.182988D-01
MO Center= -1.6D+00, 2.9D-01, 9.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.296196 1 O py 35 0.236528 2 C s
4 0.202224 1 O py 12 0.190507 1 O py
302 -0.153437 12 H s
Vector 21 Occ=2.000000D+00 E=-5.816280D-01
MO Center= 1.4D+00, -2.0D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.164482 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.299327D-01
MO Center= -3.0D-01, 7.5D-01, -1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.191261 2 C s 96 0.174497 4 C pz
Vector 23 Occ=2.000000D+00 E=-5.229294D-01
MO Center= 1.0D+00, -3.3D-01, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.211408 11 N px 152 -0.179749 6 C px
101 -0.166306 4 C s 190 0.156025 8 C s
Vector 24 Occ=2.000000D+00 E=-5.039014D-01
MO Center= 5.6D-02, 3.1D-01, -3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.227383 4 C s 159 -0.188647 6 C s
124 -0.168384 5 C py
Vector 25 Occ=2.000000D+00 E=-4.875824D-01
MO Center= 1.1D-02, -5.7D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.265808 4 C s 220 0.206683 9 O px
223 -0.191726 9 O s 159 -0.164198 6 C s
Vector 26 Occ=2.000000D+00 E=-4.809786D-01
MO Center= 8.1D-01, -5.9D-01, -3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.173833 10 O py 280 0.157667 11 N pz
Vector 27 Occ=2.000000D+00 E=-4.692992D-01
MO Center= -1.9D-01, -3.3D-01, -6.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.164572 10 O pz 193 0.159672 8 C pz
Vector 28 Occ=2.000000D+00 E=-4.587371D-01
MO Center= -9.8D-01, 9.4D-01, 8.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.209904 3 O s 64 0.195037 3 O s
66 0.190533 3 O py 37 -0.163401 2 C py
67 0.152484 3 O pz
Vector 29 Occ=2.000000D+00 E=-4.460577D-01
MO Center= -1.8D-01, 6.3D-01, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.129984 5 C pz 7 0.125247 1 O px
36 0.123161 2 C px 68 -0.121272 3 O s
65 0.120184 3 O px
Vector 30 Occ=2.000000D+00 E=-4.167455D-01
MO Center= -3.0D-01, 4.3D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.133756 6 C pz 66 0.132345 3 O py
95 0.129433 4 C py
Vector 31 Occ=2.000000D+00 E=-4.141125D-01
MO Center= 4.4D-01, -6.0D-01, -3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.165677 10 O py 251 0.159976 10 O pz
Vector 32 Occ=2.000000D+00 E=-4.010874D-01
MO Center= -4.2D-01, 4.4D-01, 3.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.177150 1 O px 94 -0.169956 4 C px
123 0.162661 5 C px 11 0.159717 1 O px
130 0.153350 5 C s
Vector 33 Occ=2.000000D+00 E=-3.940375D-01
MO Center= 3.3D-02, 3.8D-01, -2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.167285 2 C s 332 -0.155431 15 H s
Vector 34 Occ=2.000000D+00 E=-3.715648D-01
MO Center= -9.1D-01, 6.5D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231926 1 O pz 13 0.182847 1 O pz
5 0.160631 1 O pz
Vector 35 Occ=2.000000D+00 E=-3.508945D-01
MO Center= 4.3D-01, -1.9D+00, -6.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.295136 10 O pz 222 0.289223 9 O pz
255 -0.269121 10 O pz 226 0.253916 9 O pz
130 -0.230722 5 C s 198 0.213205 8 C s
247 -0.201445 10 O pz 218 0.197634 9 O pz
Vector 36 Occ=2.000000D+00 E=-3.281537D-01
MO Center= -1.7D+00, 9.8D-01, 1.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.304353 1 O px 11 0.289454 1 O px
65 -0.281823 3 O px 69 -0.244148 3 O px
3 0.209056 1 O px 61 -0.192322 3 O px
Vector 37 Occ=2.000000D+00 E=-3.162751D-01
MO Center= 1.3D+00, -5.4D-01, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.217507 9 O py 283 0.209770 11 N py
279 0.207387 11 N py 225 0.204209 9 O py
281 -0.158731 11 N s 217 0.151208 9 O py
Vector 38 Occ=2.000000D+00 E=-3.005654D-01
MO Center= 6.4D-01, -8.0D-01, -4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.281793 9 O py 225 0.267530 9 O py
217 0.196034 9 O py 279 -0.185961 11 N py
283 -0.179368 11 N py 43 -0.160778 2 C s
Vector 39 Occ=2.000000D+00 E=-2.830340D-01
MO Center= -1.5D+00, 1.7D+00, 1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.413807 4 C s 67 -0.313014 3 O pz
71 -0.284855 3 O pz 159 -0.272852 6 C s
63 -0.216604 3 O pz 66 0.192701 3 O py
70 0.170714 3 O py 43 -0.165857 2 C s
Vector 40 Occ=0.000000D+00 E=-4.479627D-02
MO Center= 1.5D+00, -2.4D-01, -4.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.774797 7 H s 101 -0.680726 4 C s
198 -0.665714 8 C s 162 -0.598919 6 C pz
344 0.580304 16 H s 364 0.477106 18 H s
43 -0.456523 2 C s 281 -0.453583 11 N s
131 -0.363426 5 C px 374 0.353607 19 H s
Vector 41 Occ=0.000000D+00 E=-2.200770D-02
MO Center= 1.5D+00, -2.4D-01, -9.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.506496 6 C s 160 1.266709 6 C px
198 1.074681 8 C s 101 -0.983915 4 C s
285 -0.973360 11 N s 374 -0.851825 19 H s
344 -0.822626 16 H s 161 0.810272 6 C py
162 -0.742289 6 C pz 131 -0.705297 5 C px
Vector 42 Occ=0.000000D+00 E=-1.322856D-02
MO Center= 4.3D-02, 1.1D+00, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.620050 4 C s 344 -1.121203 16 H s
314 -0.996045 13 H s 159 -0.921297 6 C s
364 0.756589 18 H s 133 -0.622059 5 C pz
160 -0.616143 6 C px 324 -0.502650 14 H s
178 0.487796 7 H s 354 0.483270 17 H s
Vector 43 Occ=0.000000D+00 E= 4.566387D-04
MO Center= 8.5D-01, 1.6D+00, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.798809 13 H s 334 1.762110 15 H s
43 -1.308363 2 C s 103 -1.124033 4 C py
130 -0.916404 5 C s 374 -0.909825 19 H s
159 -0.820744 6 C s 364 0.765772 18 H s
104 0.745813 4 C pz 285 0.683022 11 N s
Vector 44 Occ=0.000000D+00 E= 1.992222D-03
MO Center= -7.1D-03, -6.0D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.246075 4 C s 198 2.804470 8 C s
159 -1.901210 6 C s 178 -1.764366 7 H s
130 -1.415673 5 C s 162 1.371937 6 C pz
324 -1.112187 14 H s 133 -1.096497 5 C pz
344 -1.031619 16 H s 43 0.987277 2 C s
Vector 45 Occ=0.000000D+00 E= 3.582221D-03
MO Center= 7.7D-01, 4.7D-01, -9.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.507930 7 H s 344 -1.468010 16 H s
198 -1.341427 8 C s 130 1.256731 5 C s
374 -1.163705 19 H s 162 -0.834514 6 C pz
101 0.778773 4 C s 364 0.724742 18 H s
354 0.650285 17 H s 43 -0.590157 2 C s
Vector 46 Occ=0.000000D+00 E= 2.803390D-02
MO Center= 4.4D-02, 1.6D-01, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.013968 6 C s 101 5.828759 4 C s
130 -4.555632 5 C s 198 3.916665 8 C s
324 -2.918076 14 H s 178 2.290356 7 H s
160 2.125624 6 C px 344 2.126252 16 H s
364 -1.575060 18 H s 103 -1.523713 4 C py
Vector 47 Occ=0.000000D+00 E= 2.967442D-02
MO Center= 9.3D-01, 2.5D-01, -8.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.992746 4 C s 159 -3.923707 6 C s
314 -3.936665 13 H s 130 -2.583458 5 C s
198 2.410307 8 C s 103 2.367377 4 C py
344 2.150910 16 H s 354 -1.996163 17 H s
178 1.775731 7 H s 324 1.569628 14 H s
Vector 48 Occ=0.000000D+00 E= 3.713026D-02
MO Center= -1.3D-01, 4.2D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.869513 4 C s 43 6.402356 2 C s
334 -3.428522 15 H s 344 2.802105 16 H s
133 2.356886 5 C pz 162 -2.077207 6 C pz
304 -2.060237 12 H s 104 -2.003243 4 C pz
374 -1.905020 19 H s 159 1.677952 6 C s
Vector 49 Occ=0.000000D+00 E= 4.361515D-02
MO Center= 4.3D-01, 1.4D-01, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.016877 4 C s 43 -4.881855 2 C s
178 4.493111 7 H s 314 4.153236 13 H s
103 -4.078987 4 C py 334 -3.933324 15 H s
324 -3.668580 14 H s 159 -3.592575 6 C s
162 -2.502052 6 C pz 132 2.387843 5 C py
Vector 50 Occ=0.000000D+00 E= 4.850226D-02
MO Center= 5.3D-01, 6.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.907390 8 C s 161 4.495570 6 C py
344 -4.020406 16 H s 130 -3.473893 5 C s
334 3.002786 15 H s 133 -2.833930 5 C pz
364 -2.061593 18 H s 285 -2.035561 11 N s
324 1.740168 14 H s 374 1.720765 19 H s
Vector 51 Occ=0.000000D+00 E= 6.573402D-02
MO Center= 2.5D-01, 3.2D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.072134 2 C s 285 -3.744026 11 N s
344 -3.469301 16 H s 131 3.298381 5 C px
160 3.099262 6 C px 314 3.012867 13 H s
102 2.950193 4 C px 46 -2.672473 2 C pz
354 -2.264496 17 H s 132 -1.580731 5 C py
Vector 52 Occ=0.000000D+00 E= 7.271675D-02
MO Center= 5.6D-01, -5.3D-01, -8.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.011692 2 C s 285 -4.567327 11 N s
160 4.192809 6 C px 324 4.137234 14 H s
101 -3.352349 4 C s 314 -2.892901 13 H s
198 2.731804 8 C s 103 2.704713 4 C py
364 -2.563564 18 H s 200 2.521960 8 C py
Vector 53 Occ=0.000000D+00 E= 7.689233D-02
MO Center= 1.5D-01, 6.4D-01, -8.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.452061 4 C s 43 -4.595918 2 C s
198 3.435270 8 C s 285 -3.341696 11 N s
374 -2.913984 19 H s 324 -2.781817 14 H s
344 2.746285 16 H s 130 2.570588 5 C s
178 -2.561409 7 H s 334 -2.331177 15 H s
Vector 54 Occ=0.000000D+00 E= 8.485739D-02
MO Center= -7.3D-02, -2.3D-02, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.971336 8 C s 43 10.666183 2 C s
101 -7.462270 4 C s 130 -7.163721 5 C s
161 6.324721 6 C py 160 5.217353 6 C px
285 -4.975060 11 N s 200 4.815917 8 C py
104 -3.508285 4 C pz 178 -3.422732 7 H s
Vector 55 Occ=0.000000D+00 E= 8.932047D-02
MO Center= 1.6D-01, 5.8D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.793193 4 C s 160 5.562764 6 C px
43 -3.795291 2 C s 104 3.442581 4 C pz
285 -3.138525 11 N s 161 -3.052730 6 C py
103 -2.745304 4 C py 314 2.490203 13 H s
374 -2.129886 19 H s 199 -1.821346 8 C px
Vector 56 Occ=0.000000D+00 E= 9.468315D-02
MO Center= -5.7D-02, 2.4D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.708604 6 C px 159 4.427440 6 C s
43 -3.923281 2 C s 101 -3.872718 4 C s
131 -3.527131 5 C px 130 3.144297 5 C s
198 -2.681287 8 C s 364 -2.240085 18 H s
334 2.181293 15 H s 46 2.044923 2 C pz
Vector 57 Occ=0.000000D+00 E= 9.988013D-02
MO Center= 7.6D-02, -3.7D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.863250 8 C s 101 7.608720 4 C s
43 7.204211 2 C s 159 -6.876313 6 C s
130 -6.396918 5 C s 131 3.480994 5 C px
178 -2.849058 7 H s 200 2.310461 8 C py
102 2.290717 4 C px 201 2.021696 8 C pz
Vector 58 Occ=0.000000D+00 E= 1.014715D-01
MO Center= -1.7D-01, -2.7D-01, 5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.211568 4 C s 159 -11.034820 6 C s
43 -8.017517 2 C s 198 7.619555 8 C s
130 -6.187250 5 C s 162 5.108862 6 C pz
131 4.352219 5 C px 285 3.871903 11 N s
102 3.334894 4 C px 46 3.128125 2 C pz
Vector 59 Occ=0.000000D+00 E= 1.035416D-01
MO Center= 3.6D-01, 1.2D+00, -5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.350269 5 C s 159 6.101586 6 C s
198 -5.437450 8 C s 334 -4.351014 15 H s
344 -3.489594 16 H s 199 -3.263076 8 C px
131 3.136349 5 C px 101 2.741102 4 C s
285 -2.718816 11 N s 161 -2.696275 6 C py
Vector 60 Occ=0.000000D+00 E= 1.112854D-01
MO Center= 6.0D-01, 5.3D-01, -9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.586207 4 C s 43 -8.920021 2 C s
159 -8.433674 6 C s 178 5.680627 7 H s
344 -4.203994 16 H s 162 -3.273082 6 C pz
103 2.901415 4 C py 199 2.841897 8 C px
160 -2.629927 6 C px 314 -2.464547 13 H s
Vector 61 Occ=0.000000D+00 E= 1.148541D-01
MO Center= -4.1D-01, 4.1D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.633789 8 C s 101 11.123765 4 C s
159 -8.944582 6 C s 130 -8.592291 5 C s
43 -8.200089 2 C s 161 7.263496 6 C py
104 5.677167 4 C pz 133 -4.915471 5 C pz
103 -4.553083 4 C py 314 4.086324 13 H s
Vector 62 Occ=0.000000D+00 E= 1.222907D-01
MO Center= 5.2D-03, 2.9D-01, -6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.309288 4 C s 159 -14.304121 6 C s
131 8.611797 5 C px 130 -5.571763 5 C s
43 -3.811094 2 C s 161 -3.581854 6 C py
133 3.453147 5 C pz 102 3.228722 4 C px
344 2.887236 16 H s 354 2.886184 17 H s
Vector 63 Occ=0.000000D+00 E= 1.316591D-01
MO Center= 7.5D-01, 7.5D-02, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.829708 8 C s 159 -14.902702 6 C s
101 13.211273 4 C s 130 -12.463424 5 C s
43 -12.180436 2 C s 161 8.344228 6 C py
178 7.797837 7 H s 334 -6.407435 15 H s
132 5.684231 5 C py 162 -4.302704 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.364195D-01
MO Center= -1.3D-01, 1.4D+00, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -7.344818 13 H s 103 7.110692 4 C py
344 6.773263 16 H s 101 -4.441419 4 C s
133 4.426569 5 C pz 159 4.389131 6 C s
198 -4.313125 8 C s 324 4.300771 14 H s
131 -3.906777 5 C px 161 -3.398871 6 C py
Vector 65 Occ=0.000000D+00 E= 1.369810D-01
MO Center= 8.4D-01, -1.4D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.231892 5 C s 198 -10.749001 8 C s
159 8.136105 6 C s 161 -6.506720 6 C py
160 6.466682 6 C px 285 -5.552182 11 N s
324 -4.845280 14 H s 199 -4.795809 8 C px
133 4.299749 5 C pz 102 -4.187652 4 C px
Vector 66 Occ=0.000000D+00 E= 1.407753D-01
MO Center= -3.7D-01, 1.9D-02, -6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.994329 4 C s 159 -14.460465 6 C s
324 -9.304509 14 H s 178 5.959146 7 H s
133 5.892948 5 C pz 103 -5.345628 4 C py
130 -4.318415 5 C s 161 -4.189635 6 C py
344 4.094884 16 H s 131 3.796732 5 C px
Vector 67 Occ=0.000000D+00 E= 1.443456D-01
MO Center= -3.5D-01, 3.6D-02, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.773167 6 C s 101 7.578746 4 C s
43 6.456941 2 C s 131 6.075562 5 C px
104 -4.915256 4 C pz 304 4.885334 12 H s
45 4.805249 2 C py 324 -4.251778 14 H s
130 -4.187292 5 C s 162 3.825236 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486203D-01
MO Center= 1.1D+00, 1.1D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.728441 4 C s 43 -11.842868 2 C s
159 -11.850910 6 C s 198 11.603576 8 C s
162 8.542285 6 C pz 178 -7.217368 7 H s
130 -4.853963 5 C s 133 -4.277761 5 C pz
104 3.764080 4 C pz 46 3.668811 2 C pz
Vector 69 Occ=0.000000D+00 E= 1.540314D-01
MO Center= -7.1D-01, 5.0D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -20.077042 5 C s 43 19.818332 2 C s
198 13.332660 8 C s 159 -10.381515 6 C s
101 -8.341549 4 C s 161 6.430556 6 C py
102 6.219917 4 C px 324 5.730183 14 H s
46 -5.178154 2 C pz 103 5.021817 4 C py
Vector 70 Occ=0.000000D+00 E= 1.598749D-01
MO Center= -1.7D-01, 5.7D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.534624 2 C s 102 13.057615 4 C px
159 -13.101379 6 C s 198 -9.894478 8 C s
131 8.678672 5 C px 101 6.868800 4 C s
161 -6.781678 6 C py 130 -6.680171 5 C s
132 -6.478639 5 C py 46 -5.532446 2 C pz
Vector 71 Occ=0.000000D+00 E= 1.617910D-01
MO Center= 2.3D-01, 7.6D-01, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -24.136859 4 C s 43 22.941131 2 C s
159 12.242751 6 C s 104 -8.810247 4 C pz
132 7.752983 5 C py 334 -6.382653 15 H s
103 -5.857589 4 C py 198 -5.852798 8 C s
161 -5.244546 6 C py 162 -5.065925 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.688774D-01
MO Center= 1.7D+00, 8.8D-01, 8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.542353 4 C s 159 -10.750390 6 C s
334 -7.678014 15 H s 131 6.250822 5 C px
43 -5.178317 2 C s 285 4.498503 11 N s
344 3.923994 16 H s 133 3.731222 5 C pz
160 -3.660562 6 C px 198 3.565379 8 C s
Vector 73 Occ=0.000000D+00 E= 1.803220D-01
MO Center= 1.1D+00, -6.5D-03, -6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.711782 11 N s 43 4.555569 2 C s
130 -4.351655 5 C s 344 3.619590 16 H s
374 -3.338829 19 H s 159 -3.289280 6 C s
364 3.053480 18 H s 288 -2.908478 11 N pz
155 -2.702289 6 C s 199 -2.538664 8 C px
Vector 74 Occ=0.000000D+00 E= 1.890068D-01
MO Center= -3.1D-01, 3.6D-01, 6.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.439148 4 C s 159 -19.881172 6 C s
198 17.073309 8 C s 130 -14.939413 5 C s
131 9.135889 5 C px 102 6.854963 4 C px
43 4.604120 2 C s 160 4.285374 6 C px
200 4.297750 8 C py 285 -4.239606 11 N s
Vector 75 Occ=0.000000D+00 E= 1.945307D-01
MO Center= 3.6D-01, 2.9D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.696948 5 C px 159 -9.332173 6 C s
101 8.713604 4 C s 132 -6.910396 5 C py
43 6.461773 2 C s 103 5.695644 4 C py
102 5.052660 4 C px 198 -3.537198 8 C s
285 -3.308682 11 N s 104 -3.261107 4 C pz
Vector 76 Occ=0.000000D+00 E= 2.065014D-01
MO Center= 1.2D+00, 1.3D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.193923 4 C s 43 -28.301352 2 C s
198 26.113799 8 C s 159 -16.709751 6 C s
161 12.507730 6 C py 104 11.204727 4 C pz
130 -10.565540 5 C s 162 10.368183 6 C pz
133 -8.762325 5 C pz 46 6.295534 2 C pz
Vector 77 Occ=0.000000D+00 E= 2.121469D-01
MO Center= 1.5D-01, 5.8D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.040540 4 C s 159 -15.072003 6 C s
131 12.046831 5 C px 133 9.080326 5 C pz
102 7.019875 4 C px 344 5.080243 16 H s
130 -4.784065 5 C s 198 4.726306 8 C s
161 -4.349921 6 C py 43 -4.305574 2 C s
Vector 78 Occ=0.000000D+00 E= 2.151274D-01
MO Center= -1.1D-01, -1.4D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.312236 8 C s 130 -13.510830 5 C s
43 11.695267 2 C s 159 -8.155010 6 C s
161 7.980458 6 C py 160 5.179028 6 C px
285 -3.696217 11 N s 102 3.533803 4 C px
200 3.194119 8 C py 39 -2.966828 2 C s
Vector 79 Occ=0.000000D+00 E= 2.261672D-01
MO Center= 5.0D-02, -3.9D-02, -7.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.431279 4 C s 43 -27.806490 2 C s
198 -14.220312 8 C s 130 13.883930 5 C s
161 -9.351173 6 C py 104 7.839227 4 C pz
159 -7.456698 6 C s 132 -7.332692 5 C py
46 6.221887 2 C pz 285 -6.162266 11 N s
Vector 80 Occ=0.000000D+00 E= 2.305552D-01
MO Center= 5.8D-01, 1.6D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.332693 8 C s 130 -17.339394 5 C s
159 -14.853201 6 C s 43 13.296848 2 C s
101 10.422324 4 C s 131 9.466700 5 C px
161 9.018073 6 C py 102 7.236541 4 C px
162 7.045828 6 C pz 133 -6.893608 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.382053D-01
MO Center= 9.5D-01, -4.5D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.748116 2 C s 130 -10.964528 5 C s
101 -9.913077 4 C s 162 -9.710037 6 C pz
178 8.188093 7 H s 104 -7.368861 4 C pz
102 5.863208 4 C px 198 5.466690 8 C s
159 -5.236459 6 C s 126 5.154462 5 C s
Vector 82 Occ=0.000000D+00 E= 2.451829D-01
MO Center= 5.8D-01, -3.8D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.205676 6 C s 101 15.903842 4 C s
130 -10.164055 5 C s 43 8.840385 2 C s
102 8.093890 4 C px 131 7.932650 5 C px
160 5.997347 6 C px 132 -5.238668 5 C py
133 -4.265964 5 C pz 162 4.071494 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.489797D-01
MO Center= -8.0D-01, 4.8D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.819520 2 C s 101 -17.534661 4 C s
159 12.406722 6 C s 198 -12.331799 8 C s
103 7.564363 4 C py 130 6.263883 5 C s
161 -5.175148 6 C py 104 -5.043001 4 C pz
132 -5.053791 5 C py 314 -4.934725 13 H s
Vector 84 Occ=0.000000D+00 E= 2.585242D-01
MO Center= -5.6D-02, 7.6D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -18.169982 4 C s 43 16.775114 2 C s
160 -11.489192 6 C px 130 -6.150783 5 C s
46 -5.468305 2 C pz 104 -5.392385 4 C pz
199 4.669157 8 C px 103 -4.192067 4 C py
227 -3.720277 9 O s 131 3.441215 5 C px
Vector 85 Occ=0.000000D+00 E= 2.602574D-01
MO Center= -4.8D-01, -4.9D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.582986 2 C s 101 -12.769736 4 C s
198 7.850389 8 C s 160 6.547175 6 C px
104 -5.547192 4 C pz 130 -5.493818 5 C s
126 -4.842845 5 C s 324 -4.757509 14 H s
194 4.560093 8 C s 97 4.410166 4 C s
Vector 86 Occ=0.000000D+00 E= 2.722880D-01
MO Center= 2.0D-01, -7.3D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.952607 8 C s 159 -30.165679 6 C s
101 28.626010 4 C s 130 -27.525950 5 C s
285 13.952366 11 N s 43 -10.978820 2 C s
161 9.988729 6 C py 200 7.214609 8 C py
199 5.045519 8 C px 227 -4.703472 9 O s
Vector 87 Occ=0.000000D+00 E= 2.765970D-01
MO Center= 4.1D-01, 1.1D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.950192 6 C s 160 12.424809 6 C px
101 -11.677624 4 C s 130 10.470303 5 C s
131 -10.373023 5 C px 285 -8.631026 11 N s
102 -5.925840 4 C px 178 -5.504046 7 H s
43 -5.292486 2 C s 104 3.535300 4 C pz
Vector 88 Occ=0.000000D+00 E= 2.866800D-01
MO Center= -1.3D-01, -2.1D+00, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.017162 11 N s 101 8.234732 4 C s
159 -7.268311 6 C s 43 -5.098913 2 C s
130 -4.962454 5 C s 198 2.948563 8 C s
14 2.817409 1 O s 200 -2.756209 8 C py
162 2.456369 6 C pz 104 2.387347 4 C pz
Vector 89 Occ=0.000000D+00 E= 2.897039D-01
MO Center= -5.9D-01, 5.6D-01, 8.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.522779 6 C s 131 -9.495652 5 C px
130 9.060441 5 C s 101 -7.485983 4 C s
43 -7.124271 2 C s 198 -6.229985 8 C s
102 -6.007454 4 C px 162 -4.966573 6 C pz
103 -4.699517 4 C py 285 4.549064 11 N s
Vector 90 Occ=0.000000D+00 E= 2.932513D-01
MO Center= 4.5D-01, -4.6D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.332251 11 N s 198 -7.099629 8 C s
101 6.255966 4 C s 159 -6.249309 6 C s
256 4.080342 10 O s 160 -3.672721 6 C px
194 -3.566189 8 C s 200 -3.176513 8 C py
161 -3.048732 6 C py 132 -2.952014 5 C py
Vector 91 Occ=0.000000D+00 E= 2.991400D-01
MO Center= -5.2D-01, -3.8D-01, 5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.832663 4 C s 159 -14.723031 6 C s
198 12.209033 8 C s 160 9.704159 6 C px
103 -9.187639 4 C py 130 -8.009968 5 C s
43 -7.531732 2 C s 324 -5.487314 14 H s
314 4.733484 13 H s 200 3.873881 8 C py
Vector 92 Occ=0.000000D+00 E= 3.050153D-01
MO Center= -2.8D-02, -2.2D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.140922 4 C s 159 -24.445891 6 C s
43 -13.285083 2 C s 130 -9.894381 5 C s
131 8.906654 5 C px 162 8.375657 6 C pz
285 7.144526 11 N s 39 -5.131202 2 C s
46 4.610483 2 C pz 198 4.576969 8 C s
Vector 93 Occ=0.000000D+00 E= 3.076744D-01
MO Center= -7.6D-01, 1.2D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.370918 2 C s 101 -14.667839 4 C s
198 -9.651230 8 C s 159 7.227630 6 C s
285 -7.043367 11 N s 161 -5.701935 6 C py
102 5.191709 4 C px 160 4.539843 6 C px
103 -4.421821 4 C py 46 -4.119503 2 C pz
Vector 94 Occ=0.000000D+00 E= 3.144071D-01
MO Center= -1.3D+00, 1.1D+00, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.792907 4 C s 159 -27.990859 6 C s
198 18.625460 8 C s 43 -16.705974 2 C s
130 -11.130877 5 C s 131 9.736023 5 C px
161 7.260994 6 C py 102 6.757508 4 C px
104 5.507093 4 C pz 162 5.330521 6 C pz
Vector 95 Occ=0.000000D+00 E= 3.251556D-01
MO Center= -1.3D-01, -4.0D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.689570 5 C s 256 -5.017126 10 O s
101 4.966592 4 C s 159 4.577786 6 C s
160 3.698797 6 C px 155 -2.860516 6 C s
373 -2.530190 19 H s 43 -2.504059 2 C s
103 -2.456634 4 C py 343 -2.439180 16 H s
Vector 96 Occ=0.000000D+00 E= 3.305893D-01
MO Center= -1.3D+00, 6.7D-01, 9.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.070476 4 C s 159 -13.896591 6 C s
43 -13.780445 2 C s 160 -7.015293 6 C px
131 6.775055 5 C px 103 -6.366597 4 C py
178 5.891453 7 H s 45 4.996612 2 C py
334 -4.779565 15 H s 102 3.367851 4 C px
Vector 97 Occ=0.000000D+00 E= 3.355833D-01
MO Center= -2.1D-01, -4.0D-02, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.666785 8 C s 130 10.375151 5 C s
43 -7.689645 2 C s 103 -7.313012 4 C py
159 6.780168 6 C s 314 5.546019 13 H s
72 4.389120 3 O s 161 -4.401772 6 C py
227 3.629942 9 O s 126 3.562478 5 C s
Vector 98 Occ=0.000000D+00 E= 3.424760D-01
MO Center= 4.2D-02, -1.9D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 20.708823 11 N s 101 -12.585842 4 C s
43 11.387683 2 C s 130 -9.650343 5 C s
14 -6.594503 1 O s 373 -6.158553 19 H s
46 -4.636788 2 C pz 303 4.336895 12 H s
353 -4.128696 17 H s 199 -4.031817 8 C px
Vector 99 Occ=0.000000D+00 E= 3.507473D-01
MO Center= -4.3D-01, -5.7D-02, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.775332 6 C s 130 26.757802 5 C s
101 -20.492868 4 C s 198 -11.152883 8 C s
102 -9.257294 4 C px 160 -8.399313 6 C px
43 -8.325670 2 C s 178 -6.704285 7 H s
227 -5.920163 9 O s 177 -5.771085 7 H s
Vector 100 Occ=0.000000D+00 E= 3.576033D-01
MO Center= -3.6D-01, -5.8D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.522169 4 C s 43 -18.701711 2 C s
198 6.506681 8 C s 130 5.930601 5 C s
256 -5.652468 10 O s 162 5.463028 6 C pz
324 -5.150616 14 H s 72 4.888423 3 O s
103 -4.768389 4 C py 104 4.757329 4 C pz
Vector 101 Occ=0.000000D+00 E= 3.717726D-01
MO Center= -2.2D-01, 3.0D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.690839 4 C s 198 -22.282888 8 C s
130 21.839442 5 C s 43 -13.265174 2 C s
256 8.823456 10 O s 161 -7.556260 6 C py
104 6.795019 4 C pz 200 -5.773465 8 C py
132 -5.639493 5 C py 14 -5.295361 1 O s
Vector 102 Occ=0.000000D+00 E= 3.813662D-01
MO Center= -7.0D-01, 6.5D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.565783 4 C s 159 -19.833101 6 C s
43 -16.128828 2 C s 132 -10.981573 5 C py
256 7.624366 10 O s 131 6.520007 5 C px
102 6.099090 4 C px 104 5.987209 4 C pz
160 -5.586814 6 C px 334 5.602692 15 H s
Vector 103 Occ=0.000000D+00 E= 3.959339D-01
MO Center= 7.2D-01, -2.3D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.452205 4 C s 159 -13.025293 6 C s
285 11.213163 11 N s 131 7.368797 5 C px
43 -6.379051 2 C s 102 6.372111 4 C px
162 5.966566 6 C pz 256 -5.753393 10 O s
199 5.642446 8 C px 194 4.555361 8 C s
Vector 104 Occ=0.000000D+00 E= 3.981722D-01
MO Center= -5.8D-03, -4.4D-01, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.910123 2 C s 14 11.148438 1 O s
198 -8.694248 8 C s 130 8.116013 5 C s
303 -6.647858 12 H s 159 6.248654 6 C s
256 5.944226 10 O s 103 5.648278 4 C py
314 -4.871091 13 H s 285 4.248578 11 N s
Vector 105 Occ=0.000000D+00 E= 4.051687D-01
MO Center= 3.8D-02, -9.5D-02, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.387653 2 C s 101 12.135098 4 C s
159 -11.687002 6 C s 131 10.809277 5 C px
285 -10.772939 11 N s 133 7.564791 5 C pz
160 7.169808 6 C px 161 -6.680953 6 C py
102 6.575891 4 C px 104 -5.835093 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.211772D-01
MO Center= -4.4D-01, 4.2D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.417189 2 C s 159 -9.261997 6 C s
14 -8.163691 1 O s 131 7.995207 5 C px
39 7.571436 2 C s 130 -7.097642 5 C s
103 6.770254 4 C py 227 6.681861 9 O s
72 -6.076500 3 O s 102 5.675968 4 C px
Vector 107 Occ=0.000000D+00 E= 4.306851D-01
MO Center= 4.6D-02, 5.0D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.644540 4 C s 43 -9.354304 2 C s
285 9.321718 11 N s 159 -9.098998 6 C s
97 7.550766 4 C s 126 -3.950212 5 C s
155 -3.922956 6 C s 178 3.770683 7 H s
133 3.305045 5 C pz 39 -3.250480 2 C s
Vector 108 Occ=0.000000D+00 E= 4.501837D-01
MO Center= -2.2D-01, 7.2D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.970152 8 C s 101 10.389556 4 C s
43 -9.255527 2 C s 14 7.321712 1 O s
126 5.484218 5 C s 97 4.906571 4 C s
159 -4.468433 6 C s 200 4.153752 8 C py
130 -4.065964 5 C s 161 3.871926 6 C py
Vector 109 Occ=0.000000D+00 E= 4.613309D-01
MO Center= -2.6D-01, 9.0D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.033042 8 C s 101 -12.944811 4 C s
130 -10.588423 5 C s 161 9.552990 6 C py
72 7.681215 3 O s 133 -6.789714 5 C pz
103 6.650777 4 C py 194 5.529919 8 C s
39 -5.175749 2 C s 323 4.534616 14 H s
Vector 110 Occ=0.000000D+00 E= 4.636577D-01
MO Center= 2.7D-01, -2.4D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.988936 9 O s 256 -4.583719 10 O s
199 3.967426 8 C px 130 -3.852544 5 C s
155 -3.396909 6 C s 198 3.413067 8 C s
195 3.266675 8 C px 103 -3.234147 4 C py
162 2.673070 6 C pz 159 -2.519474 6 C s
Vector 111 Occ=0.000000D+00 E= 4.766811D-01
MO Center= -4.4D-01, 5.2D-01, 8.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.693435 2 C s 198 16.159940 8 C s
155 11.520388 6 C s 130 -11.273149 5 C s
159 -10.267686 6 C s 39 9.013272 2 C s
14 -8.730046 1 O s 285 -7.098363 11 N s
102 6.542163 4 C px 162 6.546276 6 C pz
Vector 112 Occ=0.000000D+00 E= 4.881372D-01
MO Center= 4.4D-01, 1.5D-02, -3.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.392366 2 C s 101 -15.648886 4 C s
14 -6.746290 1 O s 133 -5.956523 5 C pz
39 5.649029 2 C s 159 4.690077 6 C s
155 -4.647552 6 C s 303 4.589629 12 H s
344 -4.209223 16 H s 46 -3.690838 2 C pz
Vector 113 Occ=0.000000D+00 E= 4.972076D-01
MO Center= 6.4D-01, 1.7D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.166455 4 C s 198 -10.662375 8 C s
43 -8.271713 2 C s 130 6.447934 5 C s
126 -6.066464 5 C s 161 -5.893757 6 C py
227 4.619424 9 O s 353 -4.599991 17 H s
133 3.777633 5 C pz 159 -3.651447 6 C s
Vector 114 Occ=0.000000D+00 E= 5.108495D-01
MO Center= 3.3D-01, -3.0D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.757885 6 C s 130 -11.532538 5 C s
198 11.516495 8 C s 101 10.796608 4 C s
194 9.486073 8 C s 43 7.585390 2 C s
227 -6.652945 9 O s 285 5.673047 11 N s
97 5.640898 4 C s 131 5.650022 5 C px
center of mass
--------------
x = -0.07877334 y = -0.06845329 z = 0.08396769
moments of inertia (a.u.)
------------------
1526.429596238107 556.736111928403 419.779135751535
556.736111928403 1608.362936178617 -357.745743334246
419.779135751535 -357.745743334246 2296.983787106079
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 1.822372 1.074938 1.074938 -0.327504
1 0 1 0 0.347213 1.017850 1.017850 -1.688486
1 0 0 1 -1.184119 -1.947891 -1.947891 2.711663
2 2 0 0 -41.557393 -346.694492 -346.694492 651.831591
2 1 1 0 4.049487 143.528195 143.528195 -283.006904
2 1 0 1 3.191532 108.480843 108.480843 -213.770154
2 0 2 0 -53.019989 -317.082867 -317.082867 581.145746
2 0 1 1 -6.815376 -88.324526 -88.324526 169.833676
2 0 0 2 -47.888756 -136.554061 -136.554061 225.219367
Line search:
step= 1.00 grad=-2.5D-03 hess= 7.2D-04 energy= -551.828540 mode=downhill
new step= 1.70 predicted energy= -551.828894
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.79921294 -0.04689959 1.38009740
2 C 6.0000 -1.57249476 1.19941923 0.87417724
3 O 8.0000 -1.69876308 2.16724249 1.57338111
4 C 6.0000 -1.11285702 1.22447078 -0.57263390
5 C 6.0000 0.41491075 1.11606895 -0.69473162
6 C 6.0000 1.11012611 -0.10125114 -0.05674823
7 H 1.0000 0.92787639 -0.11082089 1.01968148
8 C 6.0000 0.58000676 -1.46362884 -0.51921232
9 O 8.0000 -0.59017520 -1.65989496 -0.75394970
10 O 8.0000 1.49276422 -2.43302027 -0.57096400
11 N 7.0000 2.57462593 -0.09238964 -0.22080882
12 H 1.0000 -1.70326176 -0.68992187 0.66435007
13 H 1.0000 -1.43143834 2.15839667 -1.02356394
14 H 1.0000 -1.58173333 0.41608120 -1.12759894
15 H 1.0000 0.87299597 1.99150367 -0.23842194
16 H 1.0000 0.65565598 1.14977098 -1.75711340
17 H 1.0000 2.35208476 -2.04154368 -0.33890130
18 H 1.0000 2.98830425 0.70578910 0.23709380
19 H 1.0000 2.79974506 0.00641423 -1.20299170
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 567.2087536468
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.6469183674 -1.8730262578 3.5914203294
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.38555E-06
Largest S eigenvalue : 7.38555E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.39D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 189.6
Time prior to 1st pass: 189.6
Grid integrated density: 77.999916972698
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8272895591 -1.12D+03 5.62D-04 9.81D-03 195.2
Grid integrated density: 77.999917220767
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8287698299 -1.48D-03 7.31D-05 3.22D-04 200.8
Grid integrated density: 77.999917083354
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8287117104 5.81D-05 4.52D-05 1.07D-03 206.4
Grid integrated density: 77.999917173654
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8288055635 -9.39D-05 8.40D-06 1.83D-05 212.0
Grid integrated density: 77.999917178402
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8288070847 -1.52D-06 2.90D-06 1.75D-06 217.6
Grid integrated density: 77.999917163891
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -551.8288072565 -1.72D-07 1.06D-06 2.85D-07 223.2
Total DFT energy = -551.828807256464
One electron energy = -1878.049844703335
Coulomb energy = 830.891003540845
Exchange-Corr. energy = -71.878719740727
Nuclear repulsion energy = 567.208753646752
Numeric. integr. density = 77.999917163891
Total iterative time = 33.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020147D+01
MO Center= -1.1D+00, 1.2D+00, -5.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565199 4 C s 89 0.452841 4 C s
Vector 11 Occ=2.000000D+00 E=-1.137197D+00
MO Center= 9.2D-01, -2.0D+00, -5.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.413297 10 O s 252 0.256054 10 O s
219 0.244652 9 O s 190 0.225026 8 C s
Vector 12 Occ=2.000000D+00 E=-1.104049D+00
MO Center= -1.7D+00, 7.3D-01, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.398573 1 O s 64 0.268175 3 O s
10 0.244624 1 O s 35 0.228781 2 C s
68 0.162750 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056192D+00
MO Center= 2.8D-01, -1.7D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.415404 9 O s 248 -0.305427 10 O s
223 0.297526 9 O s 252 -0.188858 10 O s
Vector 14 Occ=2.000000D+00 E=-1.026079D+00
MO Center= -1.7D+00, 1.2D+00, 1.3D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.400289 3 O s 6 -0.335578 1 O s
68 0.274519 3 O s 10 -0.213194 1 O s
Vector 15 Occ=2.000000D+00 E=-9.456814D-01
MO Center= 2.1D+00, 1.0D-03, -2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.428692 11 N s 151 0.228767 6 C s
281 0.223928 11 N s
Vector 16 Occ=2.000000D+00 E=-8.217094D-01
MO Center= 6.2D-02, 9.0D-01, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.308292 5 C s 93 0.277858 4 C s
277 -0.168956 11 N s
Vector 17 Occ=2.000000D+00 E=-7.437154D-01
MO Center= 4.9D-01, 1.4D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.295618 6 C s 93 -0.243132 4 C s
277 -0.169784 11 N s 190 0.162553 8 C s
Vector 18 Occ=2.000000D+00 E=-6.737958D-01
MO Center= 1.4D-01, 4.3D-01, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.293416 5 C s 190 -0.189104 8 C s
93 -0.175461 4 C s 35 -0.168150 2 C s
Vector 19 Occ=2.000000D+00 E=-6.393530D-01
MO Center= 1.2D+00, -1.8D+00, -5.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.291864 10 O px 245 0.200054 10 O px
253 0.186500 10 O px 190 -0.183852 8 C s
352 0.151757 17 H s
Vector 20 Occ=2.000000D+00 E=-6.137946D-01
MO Center= -1.5D+00, 2.7D-01, 9.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.292367 1 O py 35 0.245763 2 C s
4 0.199544 1 O py 12 0.189873 1 O py
302 -0.151065 12 H s
Vector 21 Occ=2.000000D+00 E=-5.821271D-01
MO Center= 1.4D+00, -2.0D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.167055 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.300164D-01
MO Center= -1.4D-01, 6.6D-01, -2.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.182073 2 C s 96 0.165934 4 C pz
Vector 23 Occ=2.000000D+00 E=-5.249785D-01
MO Center= 9.1D-01, -2.6D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.209539 11 N px 152 -0.181347 6 C px
190 0.150451 8 C s
Vector 24 Occ=2.000000D+00 E=-5.039762D-01
MO Center= 4.0D-02, 3.1D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.217688 4 C s 159 -0.186353 6 C s
124 -0.167133 5 C py
Vector 25 Occ=2.000000D+00 E=-4.888513D-01
MO Center= -1.5D-01, -7.8D-01, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.244787 4 C s 220 0.230157 9 O px
223 -0.204793 9 O s 159 -0.166528 6 C s
216 0.164431 9 O px 224 0.163796 9 O px
Vector 26 Occ=2.000000D+00 E=-4.826044D-01
MO Center= 1.0D+00, -5.1D-01, -2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.172061 11 N pz 250 0.170595 10 O py
Vector 27 Occ=2.000000D+00 E=-4.689524D-01
MO Center= -2.0D-01, -2.8D-01, -7.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.165732 10 O pz 193 0.153366 8 C pz
Vector 28 Occ=2.000000D+00 E=-4.576801D-01
MO Center= -9.6D-01, 9.3D-01, 8.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.205143 3 O s 64 0.192807 3 O s
66 0.185187 3 O py 37 -0.161083 2 C py
67 0.155202 3 O pz
Vector 29 Occ=2.000000D+00 E=-4.457346D-01
MO Center= -2.6D-01, 7.3D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.127705 3 O s 36 0.126571 2 C px
125 -0.125587 5 C pz 7 0.122623 1 O px
65 0.123191 3 O px
Vector 30 Occ=2.000000D+00 E=-4.153512D-01
MO Center= -3.5D-01, 3.5D-01, 3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.148139 4 C py
Vector 31 Occ=2.000000D+00 E=-4.139180D-01
MO Center= 5.1D-01, -5.7D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.172889 10 O pz
Vector 32 Occ=2.000000D+00 E=-3.998958D-01
MO Center= -4.7D-01, 4.6D-01, 6.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.179613 1 O px 94 -0.168546 4 C px
11 0.162088 1 O px 123 0.161278 5 C px
Vector 33 Occ=2.000000D+00 E=-3.940128D-01
MO Center= 3.9D-02, 4.0D-01, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.164943 2 C s 332 -0.154297 15 H s
Vector 34 Occ=2.000000D+00 E=-3.715023D-01
MO Center= -8.7D-01, 6.0D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.229252 1 O pz 13 0.180296 1 O pz
5 0.158895 1 O pz 10 0.150565 1 O s
Vector 35 Occ=2.000000D+00 E=-3.523555D-01
MO Center= 3.4D-01, -1.8D+00, -5.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.290792 9 O pz 251 -0.291110 10 O pz
255 -0.265129 10 O pz 226 0.255866 9 O pz
130 -0.235374 5 C s 198 0.215720 8 C s
218 0.198694 9 O pz 247 -0.198634 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.261728D-01
MO Center= -1.6D+00, 9.3D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.304749 1 O px 11 0.290416 1 O px
65 -0.281014 3 O px 69 -0.243681 3 O px
3 0.209462 1 O px 61 -0.191844 3 O px
Vector 37 Occ=2.000000D+00 E=-3.167328D-01
MO Center= 1.3D+00, -5.4D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.221875 9 O py 225 0.209492 9 O py
283 0.209860 11 N py 279 0.206863 11 N py
281 -0.158483 11 N s 217 0.154274 9 O py
Vector 38 Occ=2.000000D+00 E=-3.007766D-01
MO Center= 6.8D-01, -7.7D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.278246 9 O py 225 0.264767 9 O py
217 0.193651 9 O py 279 -0.192280 11 N py
283 -0.185785 11 N py
Vector 39 Occ=2.000000D+00 E=-2.818982D-01
MO Center= -1.6D+00, 1.7D+00, 1.2D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.395412 4 C s 67 -0.311952 3 O pz
71 -0.284092 3 O pz 159 -0.268062 6 C s
63 -0.215849 3 O pz 66 0.200145 3 O py
70 0.177097 3 O py 43 -0.164434 2 C s
Vector 40 Occ=0.000000D+00 E=-4.524436D-02
MO Center= 1.5D+00, -2.8D-01, -4.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.768275 7 H s 101 -0.661301 4 C s
198 -0.632884 8 C s 162 -0.591608 6 C pz
344 0.569664 16 H s 364 0.470633 18 H s
281 -0.456301 11 N s 43 -0.434162 2 C s
374 0.354577 19 H s 131 -0.350563 5 C px
Vector 41 Occ=0.000000D+00 E=-2.279051D-02
MO Center= 1.6D+00, -2.9D-01, -9.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.568475 6 C s 160 1.310746 6 C px
198 1.066270 8 C s 101 -0.990910 4 C s
285 -0.990807 11 N s 374 -0.869121 19 H s
344 -0.802185 16 H s 161 0.791901 6 C py
43 0.708639 2 C s 162 -0.706820 6 C pz
Vector 42 Occ=0.000000D+00 E=-1.305288D-02
MO Center= 2.3D-02, 1.1D+00, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.595937 4 C s 344 -1.204779 16 H s
314 -1.001389 13 H s 159 -0.893413 6 C s
364 0.735519 18 H s 133 -0.645210 5 C pz
160 -0.597331 6 C px 178 0.538010 7 H s
354 0.494293 17 H s 324 -0.473522 14 H s
Vector 43 Occ=0.000000D+00 E= 4.963594D-04
MO Center= 1.5D+00, 1.4D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.877251 15 H s 314 1.767753 13 H s
159 -1.239086 6 C s 103 -1.224176 4 C py
130 -1.181333 5 C s 43 -1.030877 2 C s
364 0.929645 18 H s 354 -0.887092 17 H s
374 -0.890066 19 H s 104 0.719413 4 C pz
Vector 44 Occ=0.000000D+00 E= 2.490713D-03
MO Center= -6.8D-01, -2.4D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.316320 4 C s 198 2.498522 8 C s
178 -1.656991 7 H s 159 -1.567832 6 C s
344 -1.236625 16 H s 162 1.224926 6 C pz
43 1.144327 2 C s 324 -1.012914 14 H s
133 -0.989777 5 C pz 131 0.982679 5 C px
Vector 45 Occ=0.000000D+00 E= 3.954705D-03
MO Center= 9.3D-01, 1.8D-01, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.794387 7 H s 198 -1.767929 8 C s
130 1.427793 5 C s 344 -1.278745 16 H s
374 -1.245498 19 H s 162 -1.053410 6 C pz
43 -0.791105 2 C s 354 0.782800 17 H s
364 0.615110 18 H s 159 0.511657 6 C s
Vector 46 Occ=0.000000D+00 E= 2.855462D-02
MO Center= 4.6D-02, 2.1D-01, -5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.644253 6 C s 101 5.451161 4 C s
130 -4.208742 5 C s 198 3.822083 8 C s
324 -3.150751 14 H s 160 2.106599 6 C px
178 1.860201 7 H s 103 -1.743694 4 C py
344 1.712508 16 H s 364 -1.597343 18 H s
Vector 47 Occ=0.000000D+00 E= 2.927031D-02
MO Center= 9.2D-01, 3.4D-01, -8.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.314538 4 C s 159 -4.497509 6 C s
314 -3.792401 13 H s 130 -3.031268 5 C s
198 2.871075 8 C s 344 2.348166 16 H s
103 2.198442 4 C py 178 2.116188 7 H s
354 -1.840659 17 H s 160 1.536193 6 C px
Vector 48 Occ=0.000000D+00 E= 3.813907D-02
MO Center= -3.2D-02, 4.5D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.765754 2 C s 101 -6.539548 4 C s
334 -3.571344 15 H s 344 3.164273 16 H s
133 2.491771 5 C pz 162 -2.137664 6 C pz
304 -2.142030 12 H s 374 -2.121082 19 H s
104 -2.102866 4 C pz 46 -1.718702 2 C pz
Vector 49 Occ=0.000000D+00 E= 4.363165D-02
MO Center= 4.3D-01, 1.7D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.109010 4 C s 43 -4.953181 2 C s
178 4.626426 7 H s 314 4.226808 13 H s
103 -4.149483 4 C py 334 -4.046020 15 H s
159 -3.863643 6 C s 324 -3.718818 14 H s
162 -2.571422 6 C pz 132 2.361777 5 C py
Vector 50 Occ=0.000000D+00 E= 4.905772D-02
MO Center= 4.0D-01, 4.1D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.473455 8 C s 161 4.612086 6 C py
130 -3.948766 5 C s 344 -3.871317 16 H s
133 -2.719772 5 C pz 334 2.663317 15 H s
285 -2.407664 11 N s 364 -1.950582 18 H s
324 1.788965 14 H s 200 1.779127 8 C py
Vector 51 Occ=0.000000D+00 E= 6.600004D-02
MO Center= 2.2D-01, 2.9D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.904105 2 C s 285 -3.721471 11 N s
344 -3.308564 16 H s 131 3.145433 5 C px
160 3.106592 6 C px 314 3.111466 13 H s
102 2.790965 4 C px 46 -2.604467 2 C pz
354 -2.250749 17 H s 159 1.886633 6 C s
Vector 52 Occ=0.000000D+00 E= 7.288572D-02
MO Center= 6.0D-01, -5.0D-01, -8.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.425400 2 C s 285 -4.897708 11 N s
160 4.465761 6 C px 101 -4.133306 4 C s
324 4.131535 14 H s 314 -2.865904 13 H s
103 2.756248 4 C py 198 2.751958 8 C s
364 -2.575878 18 H s 200 2.503246 8 C py
Vector 53 Occ=0.000000D+00 E= 7.738030D-02
MO Center= 1.4D-01, 6.6D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.311581 4 C s 43 -4.739528 2 C s
198 3.559077 8 C s 285 -3.330040 11 N s
374 -2.912842 19 H s 324 -2.877579 14 H s
344 2.796293 16 H s 130 2.705575 5 C s
178 -2.636225 7 H s 334 -2.379612 15 H s
Vector 54 Occ=0.000000D+00 E= 8.559279D-02
MO Center= -4.6D-02, -2.1D-02, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.384751 8 C s 43 9.793643 2 C s
101 -7.505088 4 C s 130 -6.588574 5 C s
161 6.264042 6 C py 160 5.725407 6 C px
285 -5.146124 11 N s 200 4.526765 8 C py
178 -3.415270 7 H s 104 -3.292761 4 C pz
Vector 55 Occ=0.000000D+00 E= 8.961502D-02
MO Center= 1.6D-01, 5.9D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.629989 4 C s 160 5.432671 6 C px
43 -3.717567 2 C s 161 -3.556212 6 C py
104 3.383957 4 C pz 285 -3.040338 11 N s
103 -2.679540 4 C py 314 2.440097 13 H s
130 2.194124 5 C s 374 -2.150691 19 H s
Vector 56 Occ=0.000000D+00 E= 9.602796D-02
MO Center= 7.3D-03, 3.0D-01, -7.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.358367 6 C px 159 3.384794 6 C s
43 -3.181114 2 C s 131 -2.831555 5 C px
130 2.688882 5 C s 101 -2.214997 4 C s
198 -2.213607 8 C s 46 2.178577 2 C pz
334 2.097073 15 H s 364 -2.008593 18 H s
Vector 57 Occ=0.000000D+00 E= 1.003231D-01
MO Center= 2.4D-01, -5.4D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.398782 8 C s 101 9.931775 4 C s
159 -8.904460 6 C s 130 -7.600982 5 C s
43 6.395133 2 C s 131 4.358456 5 C px
178 -3.275361 7 H s 102 2.846943 4 C px
200 2.854242 8 C py 160 -2.792836 6 C px
Vector 58 Occ=0.000000D+00 E= 1.017854D-01
MO Center= -2.5D-01, -9.0D-02, -4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.696124 4 C s 159 -9.905275 6 C s
43 -9.321074 2 C s 198 6.539713 8 C s
162 4.800359 6 C pz 130 -4.724504 5 C s
285 3.646571 11 N s 131 3.576162 5 C px
46 3.396196 2 C pz 104 2.760202 4 C pz
Vector 59 Occ=0.000000D+00 E= 1.041749D-01
MO Center= 3.1D-01, 1.2D+00, -6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.870378 5 C s 159 5.782490 6 C s
198 -4.934103 8 C s 334 -4.351920 15 H s
344 -3.660987 16 H s 43 3.498167 2 C s
131 3.371507 5 C px 199 -3.223620 8 C px
101 2.958091 4 C s 314 -2.770271 13 H s
Vector 60 Occ=0.000000D+00 E= 1.115755D-01
MO Center= 6.6D-01, 4.9D-01, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.449494 4 C s 43 -9.962292 2 C s
159 -9.709966 6 C s 178 6.062134 7 H s
344 -4.226387 16 H s 162 -3.391727 6 C pz
199 3.029913 8 C px 130 -2.743722 5 C s
46 2.474406 2 C pz 103 2.374710 4 C py
Vector 61 Occ=0.000000D+00 E= 1.162113D-01
MO Center= -4.6D-01, 3.8D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.922597 8 C s 101 8.279356 4 C s
130 -8.238197 5 C s 161 7.431656 6 C py
159 -7.390748 6 C s 43 -6.121496 2 C s
104 5.315339 4 C pz 133 -4.966790 5 C pz
103 -4.940891 4 C py 314 4.166265 13 H s
Vector 62 Occ=0.000000D+00 E= 1.229398D-01
MO Center= -5.9D-02, 3.1D-01, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.654088 4 C s 159 -15.569613 6 C s
131 8.906276 5 C px 130 -6.260898 5 C s
43 -3.710650 2 C s 102 3.432991 4 C px
161 -3.091662 6 C py 133 2.977338 5 C pz
200 2.909205 8 C py 132 -2.881269 5 C py
Vector 63 Occ=0.000000D+00 E= 1.328652D-01
MO Center= 8.2D-01, 8.9D-02, 7.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.262873 8 C s 159 -15.493580 6 C s
101 13.059719 4 C s 130 -12.719043 5 C s
43 -11.902687 2 C s 161 8.468898 6 C py
178 7.563964 7 H s 334 -6.674341 15 H s
132 5.461673 5 C py 162 -4.148679 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.363650D-01
MO Center= 7.9D-02, 1.0D+00, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.381075 4 C py 314 -6.859521 13 H s
324 6.510479 14 H s 101 -6.399113 4 C s
344 4.628773 16 H s 131 -3.136237 5 C px
199 3.069533 8 C px 159 2.538954 6 C s
43 2.498330 2 C s 162 -2.283277 6 C pz
Vector 65 Occ=0.000000D+00 E= 1.372009D-01
MO Center= 7.1D-01, 8.5D-02, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -12.122412 8 C s 130 11.095723 5 C s
159 9.726343 6 C s 161 -7.682003 6 C py
160 6.659693 6 C px 133 5.517753 5 C pz
285 -5.444745 11 N s 344 5.246087 16 H s
102 -4.818317 4 C px 199 -3.715278 8 C px
Vector 66 Occ=0.000000D+00 E= 1.419272D-01
MO Center= -4.4D-01, 1.2D-01, -6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.367844 4 C s 159 -13.772090 6 C s
324 -8.881640 14 H s 133 6.323301 5 C pz
178 5.741877 7 H s 103 -4.958692 4 C py
43 -4.888351 2 C s 344 4.867332 16 H s
160 4.664265 6 C px 161 -3.856802 6 C py
Vector 67 Occ=0.000000D+00 E= 1.448955D-01
MO Center= -4.7D-01, 2.2D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.135519 6 C s 101 -9.186546 4 C s
43 -8.110907 2 C s 130 7.232444 5 C s
131 -6.991324 5 C px 104 5.547790 4 C pz
304 -4.855248 12 H s 45 -4.728612 2 C py
324 4.234770 14 H s 46 4.154514 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.491364D-01
MO Center= 1.1D+00, 1.1D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.318272 4 C s 43 -11.019362 2 C s
159 -11.033922 6 C s 198 10.562611 8 C s
162 8.166479 6 C pz 178 -7.424117 7 H s
133 -3.910929 5 C pz 46 3.644925 2 C pz
104 3.638696 4 C pz 130 -3.542867 5 C s
Vector 69 Occ=0.000000D+00 E= 1.551735D-01
MO Center= -7.0D-01, 4.0D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.797086 5 C s 43 -19.196707 2 C s
198 -14.672566 8 C s 159 12.160584 6 C s
102 -7.092096 4 C px 161 -7.112161 6 C py
324 -6.176948 14 H s 101 5.942936 4 C s
103 -5.217939 4 C py 46 5.082274 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.602741D-01
MO Center= 2.2D-03, 5.0D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.023102 6 C s 102 -12.181925 4 C px
101 -12.079466 4 C s 198 10.946667 8 C s
43 -10.068461 2 C s 131 -8.952769 5 C px
132 7.438903 5 C py 161 6.837836 6 C py
314 -4.941478 13 H s 130 4.451804 5 C s
Vector 71 Occ=0.000000D+00 E= 1.620263D-01
MO Center= 1.4D-01, 8.0D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.502804 2 C s 101 -21.916153 4 C s
104 -9.422430 4 C pz 159 8.386102 6 C s
132 6.774142 5 C py 334 -6.363816 15 H s
46 -6.149892 2 C pz 161 -6.174396 6 C py
198 -6.166280 8 C s 103 -5.917045 4 C py
Vector 72 Occ=0.000000D+00 E= 1.686236D-01
MO Center= 1.6D+00, 8.6D-01, 4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.387476 4 C s 159 -8.922376 6 C s
334 -7.537743 15 H s 43 -6.074152 2 C s
131 5.095398 5 C px 285 4.666085 11 N s
344 4.153460 16 H s 160 -4.019826 6 C px
133 3.694758 5 C pz 198 3.649201 8 C s
Vector 73 Occ=0.000000D+00 E= 1.807726D-01
MO Center= 1.0D+00, -1.1D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -5.054107 11 N s 198 4.843375 8 C s
344 -3.391200 16 H s 374 3.122567 19 H s
288 3.055365 11 N pz 364 -3.066621 18 H s
43 -2.882086 2 C s 155 2.863429 6 C s
199 2.616822 8 C px 286 2.362999 11 N px
Vector 74 Occ=0.000000D+00 E= 1.903694D-01
MO Center= -1.0D-01, 7.2D-01, -6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.002888 4 C s 159 -21.857658 6 C s
198 13.506363 8 C s 130 -13.338190 5 C s
131 11.560638 5 C px 102 7.639807 4 C px
285 -4.431694 11 N s 43 3.587218 2 C s
324 3.540547 14 H s 132 -3.463983 5 C py
Vector 75 Occ=0.000000D+00 E= 1.952848D-01
MO Center= 5.6D-02, 1.6D-01, -5.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.710122 8 C s 43 10.457522 2 C s
131 6.085412 5 C px 104 -5.813106 4 C pz
132 -5.225777 5 C py 103 4.665352 4 C py
200 -3.985784 8 C py 101 -3.920515 4 C s
160 -3.600790 6 C px 46 -2.911849 2 C pz
Vector 76 Occ=0.000000D+00 E= 2.071507D-01
MO Center= 1.1D+00, 5.2D-02, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.271154 4 C s 43 26.118640 2 C s
198 -25.301618 8 C s 159 16.277619 6 C s
161 -12.837198 6 C py 104 -10.361885 4 C pz
130 9.737622 5 C s 162 -9.770309 6 C pz
133 8.952902 5 C pz 199 -6.204915 8 C px
Vector 77 Occ=0.000000D+00 E= 2.130943D-01
MO Center= 1.4D-01, 5.8D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.100094 4 C s 159 -16.440448 6 C s
131 12.430438 5 C px 133 8.041629 5 C pz
198 7.665710 8 C s 102 7.318865 4 C px
130 -6.425697 5 C s 162 4.937050 6 C pz
344 4.455575 16 H s 285 -3.700049 11 N s
Vector 78 Occ=0.000000D+00 E= 2.164199D-01
MO Center= -1.0D-01, -2.3D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.860480 8 C s 130 -12.254303 5 C s
43 8.447949 2 C s 161 7.781752 6 C py
159 -7.700741 6 C s 160 5.279346 6 C px
285 -3.700127 11 N s 200 3.100120 8 C py
102 3.012695 4 C px 39 -2.955650 2 C s
Vector 79 Occ=0.000000D+00 E= 2.265201D-01
MO Center= -3.8D-02, -5.1D-02, 5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.147158 4 C s 43 -29.976314 2 C s
130 15.749935 5 C s 198 -14.848717 8 C s
161 -9.860725 6 C py 104 7.885015 4 C pz
132 -7.075869 5 C py 159 -7.050971 6 C s
46 6.821849 2 C pz 285 -5.592100 11 N s
Vector 80 Occ=0.000000D+00 E= 2.328515D-01
MO Center= 5.5D-01, 2.1D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.098550 8 C s 130 -17.793489 5 C s
159 -15.053418 6 C s 43 14.862563 2 C s
101 9.868428 4 C s 131 9.209920 5 C px
161 9.253242 6 C py 133 -7.540719 5 C pz
102 7.405087 4 C px 285 -6.949235 11 N s
Vector 81 Occ=0.000000D+00 E= 2.387413D-01
MO Center= 9.5D-01, -4.4D-01, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.806973 2 C s 130 -10.310710 5 C s
101 -9.989736 4 C s 162 -10.024143 6 C pz
178 8.315920 7 H s 104 -7.210128 4 C pz
102 5.460688 4 C px 126 5.260255 5 C s
198 4.532509 8 C s 285 -4.239594 11 N s
Vector 82 Occ=0.000000D+00 E= 2.454362D-01
MO Center= 6.2D-01, -4.3D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.932841 4 C s 159 -15.702700 6 C s
130 -9.028335 5 C s 102 7.695337 4 C px
43 7.337530 2 C s 131 7.272901 5 C px
160 5.938244 6 C px 132 -5.071315 5 C py
133 -3.934266 5 C pz 162 3.666845 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.494120D-01
MO Center= -7.4D-01, 4.3D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.322910 2 C s 101 -18.110089 4 C s
159 12.531051 6 C s 198 -11.453543 8 C s
103 7.132287 4 C py 104 -5.244008 4 C pz
130 4.940725 5 C s 161 -4.917171 6 C py
334 4.735610 15 H s 132 -4.694400 5 C py
Vector 84 Occ=0.000000D+00 E= 2.595348D-01
MO Center= 2.4D-02, 7.2D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -18.631581 4 C s 43 17.445744 2 C s
160 -12.378384 6 C px 130 -6.949408 5 C s
104 -6.102114 4 C pz 46 -5.616008 2 C pz
199 4.407282 8 C px 103 -4.284366 4 C py
227 -4.152850 9 O s 131 3.846305 5 C px
Vector 85 Occ=0.000000D+00 E= 2.619369D-01
MO Center= -5.6D-01, -4.3D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.812978 2 C s 198 9.683656 8 C s
101 -8.819193 4 C s 130 -7.298340 5 C s
160 6.960999 6 C px 126 -4.915758 5 C s
104 -4.884594 4 C pz 324 -4.734250 14 H s
194 4.508122 8 C s 97 4.272846 4 C s
Vector 86 Occ=0.000000D+00 E= 2.724811D-01
MO Center= 2.3D-01, -6.9D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -30.489093 8 C s 159 29.047664 6 C s
130 26.530759 5 C s 101 -25.658075 4 C s
285 -14.452085 11 N s 43 10.579240 2 C s
161 -10.308738 6 C py 200 -6.838854 8 C py
199 -5.156336 8 C px 227 4.808814 9 O s
Vector 87 Occ=0.000000D+00 E= 2.767036D-01
MO Center= 3.5D-01, 1.1D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.429835 6 C s 101 -14.688087 4 C s
160 12.331860 6 C px 131 -10.708252 5 C px
130 10.119671 5 C s 285 -8.868654 11 N s
102 -6.054113 4 C px 178 -5.448818 7 H s
43 -2.969701 2 C s 281 2.960760 11 N s
Vector 88 Occ=0.000000D+00 E= 2.867415D-01
MO Center= -5.7D-02, -2.3D+00, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.474544 11 N s 101 4.493545 4 C s
159 -4.317285 6 C s 200 -3.716153 8 C py
43 -3.300513 2 C s 14 2.675196 1 O s
130 -2.499875 5 C s 201 -2.423749 8 C pz
353 -2.245392 17 H s 199 -2.186143 8 C px
Vector 89 Occ=0.000000D+00 E= 2.905173D-01
MO Center= -6.7D-01, 6.7D-01, 9.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.929271 6 C s 131 -9.237099 5 C px
130 9.000646 5 C s 43 -7.234964 2 C s
101 -6.046642 4 C s 198 -5.852831 8 C s
102 -5.618300 4 C px 103 -5.184428 4 C py
162 -4.779102 6 C pz 132 4.212703 5 C py
Vector 90 Occ=0.000000D+00 E= 2.940753D-01
MO Center= 4.9D-01, -5.8D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.602487 6 C s 101 7.412301 4 C s
285 7.263030 11 N s 198 -5.617377 8 C s
256 3.982160 10 O s 194 -3.653273 8 C s
155 3.143987 6 C s 132 -3.082460 5 C py
161 -2.900222 6 C py 200 -2.849087 8 C py
Vector 91 Occ=0.000000D+00 E= 2.991170D-01
MO Center= -5.2D-01, -4.1D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.213474 4 C s 198 14.772826 8 C s
159 -13.519100 6 C s 160 9.605460 6 C px
130 -8.421521 5 C s 43 -7.371856 2 C s
103 -7.391580 4 C py 324 -4.558415 14 H s
285 -4.142949 11 N s 200 4.013652 8 C py
Vector 92 Occ=0.000000D+00 E= 3.045585D-01
MO Center= -9.8D-02, -1.8D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.637132 4 C s 159 -29.179374 6 C s
43 -15.400652 2 C s 130 -11.637420 5 C s
131 8.945393 5 C px 162 8.275941 6 C pz
285 7.628276 11 N s 198 7.342259 8 C s
39 -5.559108 2 C s 103 -5.338914 4 C py
Vector 93 Occ=0.000000D+00 E= 3.080261D-01
MO Center= -6.8D-01, 2.1D-01, 4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.106980 2 C s 101 -14.614626 4 C s
198 -11.251962 8 C s 159 8.544019 6 C s
285 -7.686330 11 N s 161 -6.956869 6 C py
103 -5.751446 4 C py 102 4.876737 4 C px
160 4.864041 6 C px 314 4.694152 13 H s
Vector 94 Occ=0.000000D+00 E= 3.150130D-01
MO Center= -1.4D+00, 1.0D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.680262 4 C s 159 -27.485326 6 C s
198 18.561825 8 C s 43 -14.883089 2 C s
130 -10.218011 5 C s 131 9.448290 5 C px
161 7.290966 6 C py 102 7.053266 4 C px
132 -5.479692 5 C py 104 5.310681 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.267308D-01
MO Center= 3.9D-02, -3.5D-01, 6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.342313 5 C s 43 -6.973304 2 C s
101 6.790363 4 C s 159 5.532881 6 C s
256 -4.788531 10 O s 103 -3.800157 4 C py
161 -3.817737 6 C py 155 -2.832044 6 C s
198 -2.825483 8 C s 343 -2.830858 16 H s
Vector 96 Occ=0.000000D+00 E= 3.312452D-01
MO Center= -1.3D+00, 5.9D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.226062 4 C s 159 -14.698227 6 C s
43 -13.242242 2 C s 160 -7.312011 6 C px
131 6.698790 5 C px 178 6.275121 7 H s
103 -5.524463 4 C py 334 -4.703005 15 H s
45 4.646643 2 C py 102 3.349655 4 C px
Vector 97 Occ=0.000000D+00 E= 3.353729D-01
MO Center= -2.9D-01, 1.2D-02, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.370771 2 C s 130 -9.118130 5 C s
198 8.850482 8 C s 103 7.196606 4 C py
314 -5.525869 13 H s 72 -4.196009 3 O s
159 -3.866117 6 C s 161 3.671753 6 C py
285 3.680769 11 N s 227 -3.565440 9 O s
Vector 98 Occ=0.000000D+00 E= 3.428298D-01
MO Center= 2.9D-02, -3.0D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.818016 11 N s 101 -12.343284 4 C s
43 9.016837 2 C s 130 -6.811901 5 C s
14 -6.541815 1 O s 373 -5.844949 19 H s
160 -4.565803 6 C px 303 4.580041 12 H s
256 4.337443 10 O s 199 -4.281379 8 C px
Vector 99 Occ=0.000000D+00 E= 3.509685D-01
MO Center= -4.7D-01, 1.6D-02, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.243101 6 C s 130 26.674055 5 C s
101 -15.343374 4 C s 198 -10.562958 8 C s
43 -10.089276 2 C s 102 -8.777738 4 C px
160 -8.242368 6 C px 178 -7.051815 7 H s
285 -7.061932 11 N s 227 -6.041307 9 O s
Vector 100 Occ=0.000000D+00 E= 3.587000D-01
MO Center= -3.9D-01, -5.7D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.837418 4 C s 43 -19.598130 2 C s
198 6.768283 8 C s 130 6.061144 5 C s
162 5.845601 6 C pz 159 -5.538749 6 C s
324 -5.252365 14 H s 256 -5.118703 10 O s
103 -4.973927 4 C py 104 4.947656 4 C pz
Vector 101 Occ=0.000000D+00 E= 3.724749D-01
MO Center= -3.0D-01, 3.0D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.563458 4 C s 198 -22.222607 8 C s
130 21.466923 5 C s 43 -13.330709 2 C s
256 9.085084 10 O s 161 -7.193770 6 C py
104 6.751574 4 C pz 200 -6.081819 8 C py
132 -5.757438 5 C py 14 -4.885109 1 O s
Vector 102 Occ=0.000000D+00 E= 3.813761D-01
MO Center= -7.2D-01, 6.9D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.777922 4 C s 159 -20.497196 6 C s
43 -13.521738 2 C s 132 -10.795156 5 C py
256 7.969557 10 O s 131 6.707120 5 C px
102 6.449252 4 C px 104 5.264278 4 C pz
198 -5.241818 8 C s 334 5.204894 15 H s
Vector 103 Occ=0.000000D+00 E= 3.959101D-01
MO Center= 7.0D-01, -1.6D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.343235 4 C s 159 -13.194050 6 C s
285 9.744340 11 N s 131 8.170535 5 C px
102 6.790491 4 C px 162 6.022566 6 C pz
256 -5.896561 10 O s 199 5.652724 8 C px
194 4.643415 8 C s 334 -4.457387 15 H s
Vector 104 Occ=0.000000D+00 E= 3.997080D-01
MO Center= 3.0D-02, -5.5D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.910270 1 O s 43 -9.839776 2 C s
198 -9.674492 8 C s 130 8.374441 5 C s
303 -6.796205 12 H s 256 5.974487 10 O s
103 5.500774 4 C py 159 4.837148 6 C s
314 -4.858665 13 H s 126 4.111226 5 C s
Vector 105 Occ=0.000000D+00 E= 4.054259D-01
MO Center= 5.4D-02, -7.5D-02, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.204675 2 C s 285 -11.768097 11 N s
159 -11.053234 6 C s 131 10.370047 5 C px
101 8.315171 4 C s 160 8.075387 6 C px
133 7.466975 5 C pz 102 6.585749 4 C px
104 -6.557913 4 C pz 161 -6.444423 6 C py
Vector 106 Occ=0.000000D+00 E= 4.222070D-01
MO Center= -4.0D-01, 4.4D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.889070 2 C s 159 -8.576181 6 C s
14 -7.921871 1 O s 131 7.900211 5 C px
39 7.697225 2 C s 103 6.840382 4 C py
130 -6.701546 5 C s 227 6.505958 9 O s
72 -6.215262 3 O s 102 5.411618 4 C px
Vector 107 Occ=0.000000D+00 E= 4.314469D-01
MO Center= 4.4D-02, 4.6D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.072336 4 C s 159 -9.771738 6 C s
285 9.485146 11 N s 43 -8.576346 2 C s
97 7.256819 4 C s 155 -4.324175 6 C s
126 -3.652626 5 C s 133 3.508059 5 C pz
178 3.442761 7 H s 227 3.333084 9 O s
Vector 108 Occ=0.000000D+00 E= 4.498963D-01
MO Center= -2.4D-01, 7.5D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.670254 8 C s 101 11.656257 4 C s
43 -9.917975 2 C s 14 7.335989 1 O s
159 -6.091231 6 C s 126 5.710417 5 C s
130 -5.170565 5 C s 97 5.022103 4 C s
161 4.787768 6 C py 200 4.485577 8 C py
Vector 109 Occ=0.000000D+00 E= 4.615973D-01
MO Center= -7.6D-01, 1.1D+00, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.854673 8 C s 101 -12.779747 4 C s
161 8.345405 6 C py 72 8.285923 3 O s
130 -8.295584 5 C s 103 7.551065 4 C py
133 -6.167085 5 C pz 323 4.887726 14 H s
194 4.664011 8 C s 155 4.595196 6 C s
Vector 110 Occ=0.000000D+00 E= 4.644761D-01
MO Center= 4.9D-01, -3.8D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.525599 8 C s 130 -6.920973 5 C s
227 6.269516 9 O s 161 5.474189 6 C py
256 -5.388636 10 O s 199 4.690235 8 C px
39 -4.480139 2 C s 101 -3.919624 4 C s
195 3.398783 8 C px 194 3.311923 8 C s
Vector 111 Occ=0.000000D+00 E= 4.771158D-01
MO Center= -2.7D-01, 4.6D-01, 4.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.555036 2 C s 198 16.192687 8 C s
130 -11.202197 5 C s 155 11.218137 6 C s
159 -9.284224 6 C s 14 -8.617380 1 O s
39 8.428208 2 C s 285 -7.409384 11 N s
162 6.584622 6 C pz 102 6.126547 4 C px
Vector 112 Occ=0.000000D+00 E= 4.888129D-01
MO Center= 5.9D-01, -4.7D-02, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.118549 2 C s 101 -13.225356 4 C s
14 -6.744510 1 O s 155 -6.476437 6 C s
133 -5.582469 5 C pz 39 5.266271 2 C s
303 4.449282 12 H s 130 -4.357217 5 C s
194 3.948406 8 C s 344 -3.826321 16 H s
Vector 113 Occ=0.000000D+00 E= 4.978936D-01
MO Center= 6.3D-01, 1.3D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.260774 4 C s 198 -9.781757 8 C s
43 -9.220617 2 C s 130 6.298902 5 C s
126 -5.923978 5 C s 161 -5.490064 6 C py
353 -4.806063 17 H s 227 4.700726 9 O s
14 4.119931 1 O s 159 -4.075128 6 C s
Vector 114 Occ=0.000000D+00 E= 5.119495D-01
MO Center= 1.6D-01, -2.8D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -12.754205 8 C s 130 11.629285 5 C s
159 11.612267 6 C s 101 -10.158000 4 C s
194 -9.627208 8 C s 43 -7.234103 2 C s
227 6.662602 9 O s 97 -5.896103 4 C s
131 -5.492555 5 C px 102 -4.743791 4 C px
center of mass
--------------
x = -0.08350047 y = -0.07106633 z = 0.09676545
moments of inertia (a.u.)
------------------
1502.410565053779 540.588564989329 410.873103719584
540.588564989329 1587.801338589880 -340.792019900089
410.873103719584 -340.792019900089 2265.546591042964
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 1.890224 1.268571 1.268571 -0.646918
1 0 1 0 0.332300 1.102663 1.102663 -1.873026
1 0 0 1 -1.254806 -2.423113 -2.423113 3.591420
2 2 0 0 -41.409494 -343.022551 -343.022551 644.635609
2 1 1 0 3.685731 139.331012 139.331012 -274.976294
2 1 0 1 3.247737 106.216202 106.216202 -209.184668
2 0 2 0 -52.677940 -312.634463 -312.634463 572.590986
2 0 1 1 -6.517257 -83.896512 -83.896512 161.275767
2 0 0 2 -47.869693 -134.970860 -134.970860 222.072026
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.400019 -0.088627 2.608006 0.000899 -0.008190 0.002295
2 C -2.971584 2.266574 1.651955 0.002905 0.004360 -0.004743
3 O -3.210197 4.095494 2.973259 -0.001566 -0.000443 0.001853
4 C -2.102995 2.313914 -1.082121 0.002263 0.000917 0.000178
5 C 0.784068 2.109065 -1.312852 -0.000391 0.001964 0.000336
6 C 2.097834 -0.191337 -0.107239 -0.004230 0.001467 0.000225
7 H 1.753432 -0.209421 1.926919 0.001775 -0.002403 -0.001351
8 C 1.096054 -2.765857 -0.981169 0.001615 -0.004161 -0.003114
9 O -1.115269 -3.136747 -1.424758 -0.002004 0.005652 -0.000715
10 O 2.820915 -4.597742 -1.078966 0.006444 0.005055 0.004107
11 N 4.865338 -0.174591 -0.417268 0.002508 0.001943 0.004151
12 H -3.218698 -1.303763 1.255440 -0.001795 0.005719 0.001454
13 H -2.705026 4.078778 -1.934255 0.000017 -0.003474 -0.002048
14 H -2.989043 0.786279 -2.130853 -0.000184 -0.000378 0.000061
15 H 1.649723 3.763396 -0.450552 0.000352 -0.002844 -0.000013
16 H 1.239010 2.172752 -3.320463 -0.002239 0.000921 0.001553
17 H 4.444796 -3.857958 -0.640431 -0.003393 -0.003832 -0.002268
18 H 5.647076 1.333748 0.448042 -0.001383 -0.000703 -0.004831
19 H 5.290751 0.012121 -2.273325 -0.001591 -0.001569 0.002870
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.98 |
----------------------------------------
| WALL | 0.01 | 11.01 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -551.82880726 -2.0D-03 0.00509 0.00148 0.07505 0.21041 238.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36406 0.00379
2 Stretch 1 12 0.96694 -0.00506
3 Stretch 2 3 1.20063 0.00089
4 Stretch 2 4 1.51827 0.00064
5 Stretch 4 5 1.53647 -0.00271
6 Stretch 4 13 1.08492 -0.00214
7 Stretch 4 14 1.08689 0.00033
8 Stretch 5 6 1.54020 -0.00162
9 Stretch 5 15 1.08832 -0.00214
10 Stretch 5 16 1.08984 -0.00198
11 Stretch 6 7 1.09179 -0.00160
12 Stretch 6 8 1.53329 -0.00273
13 Stretch 6 11 1.47369 -0.00071
14 Stretch 8 9 1.20952 0.00116
15 Stretch 8 10 1.33249 0.00113
16 Stretch 10 17 0.97239 -0.00509
17 Stretch 11 18 1.00891 -0.00332
18 Stretch 11 19 1.01248 -0.00330
19 Bend 1 2 3 120.20141 -0.00105
20 Bend 1 2 4 114.76061 -0.00040
21 Bend 2 1 12 108.45559 -0.00285
22 Bend 2 4 5 112.06046 -0.00103
23 Bend 2 4 13 108.74626 0.00077
24 Bend 2 4 14 110.10221 0.00042
25 Bend 3 2 4 124.99402 0.00145
26 Bend 4 5 6 118.14274 -0.00138
27 Bend 4 5 15 109.17507 0.00094
28 Bend 4 5 16 107.15344 -0.00027
29 Bend 5 4 13 108.64399 0.00026
30 Bend 5 4 14 109.62731 0.00018
31 Bend 5 6 7 109.87524 0.00049
32 Bend 5 6 8 114.91478 -0.00185
33 Bend 5 6 11 113.43444 0.00114
34 Bend 6 5 15 105.78909 0.00001
35 Bend 6 5 16 109.17877 0.00089
36 Bend 6 8 9 122.49392 -0.00371
37 Bend 6 8 10 114.91629 0.00059
38 Bend 6 11 18 111.20466 0.00029
39 Bend 6 11 19 109.24079 -0.00098
40 Bend 7 6 8 103.40723 0.00060
41 Bend 7 6 11 106.00371 -0.00076
42 Bend 8 6 11 108.38193 0.00039
43 Bend 8 10 17 107.64956 0.00214
44 Bend 9 8 10 122.48873 0.00312
45 Bend 13 4 14 107.53885 -0.00058
46 Bend 15 5 16 106.90951 -0.00008
47 Bend 18 11 19 105.77780 -0.00020
48 Torsion 1 2 4 5 -88.15962 0.00006
49 Torsion 1 2 4 13 151.72119 -0.00013
50 Torsion 1 2 4 14 34.13455 -0.00012
51 Torsion 2 4 5 6 56.73387 0.00023
52 Torsion 2 4 5 15 -64.11121 0.00044
53 Torsion 2 4 5 16 -179.55456 0.00020
54 Torsion 3 2 1 12 176.54509 -0.00096
55 Torsion 3 2 4 5 89.42111 0.00012
56 Torsion 3 2 4 13 -30.69807 -0.00006
57 Torsion 3 2 4 14 -148.28472 -0.00006
58 Torsion 4 2 1 12 -5.74801 -0.00084
59 Torsion 4 5 6 7 -60.83890 -0.00006
60 Torsion 4 5 6 8 55.25069 -0.00013
61 Torsion 4 5 6 11 -179.27724 -0.00017
62 Torsion 5 6 8 9 -36.47041 0.00062
63 Torsion 5 6 8 10 147.10247 0.00049
64 Torsion 5 6 11 18 62.41858 -0.00046
65 Torsion 5 6 11 19 -53.96148 0.00022
66 Torsion 6 5 4 13 176.91263 0.00071
67 Torsion 6 5 4 14 -65.83037 0.00026
68 Torsion 6 8 10 17 -3.09875 -0.00045
69 Torsion 7 6 5 15 61.73269 0.00025
70 Torsion 7 6 5 16 176.46502 0.00058
71 Torsion 7 6 8 9 83.27077 0.00063
72 Torsion 7 6 8 10 -93.15636 0.00050
73 Torsion 7 6 11 18 -58.23174 -0.00123
74 Torsion 7 6 11 19 -174.61180 -0.00056
75 Torsion 8 6 5 15 177.82228 0.00019
76 Torsion 8 6 5 16 -67.44538 0.00052
77 Torsion 8 6 11 18 -168.68844 -0.00173
78 Torsion 8 6 11 19 74.93149 -0.00105
79 Torsion 9 8 6 11 -164.52720 0.00020
80 Torsion 9 8 10 17 -179.52608 -0.00031
81 Torsion 10 8 6 11 19.04567 0.00007
82 Torsion 11 6 5 15 -56.70565 0.00014
83 Torsion 11 6 5 16 58.02669 0.00047
84 Torsion 13 4 5 15 56.06755 0.00092
85 Torsion 13 4 5 16 -59.37580 0.00068
86 Torsion 14 4 5 15 173.32454 0.00047
87 Torsion 14 4 5 16 57.88120 0.00024
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.46591E-06
Largest S eigenvalue : 7.46591E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.47D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 235.2
Time prior to 1st pass: 235.2
Grid integrated density: 77.999913902265
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8279002327 -1.12D+03 4.42D-04 1.10D-02 240.7
Grid integrated density: 77.999913812280
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8296551012 -1.75D-03 6.92D-05 3.05D-04 246.3
Grid integrated density: 77.999913718165
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8296254257 2.97D-05 4.25D-05 7.57D-04 251.9
Grid integrated density: 77.999913774200
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8296891692 -6.37D-05 1.11D-05 3.29D-05 257.5
Grid integrated density: 77.999913760296
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8296913745 -2.21D-06 4.92D-06 8.80D-06 263.1
Grid integrated density: 77.999913768846
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -551.8296920913 -7.17D-07 2.04D-06 4.77D-07 268.7
Total DFT energy = -551.829692091337
One electron energy = -1876.592063179331
Coulomb energy = 830.161100811107
Exchange-Corr. energy = -71.866126630633
Nuclear repulsion energy = 566.467396907521
Numeric. integr. density = 77.999913768846
Total iterative time = 33.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020251D+01
MO Center= -1.1D+00, 1.2D+00, -5.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565200 4 C s 89 0.452861 4 C s
Vector 11 Occ=2.000000D+00 E=-1.137129D+00
MO Center= 9.3D-01, -2.0D+00, -5.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.414605 10 O s 252 0.255174 10 O s
219 0.241932 9 O s 190 0.225260 8 C s
Vector 12 Occ=2.000000D+00 E=-1.102298D+00
MO Center= -1.7D+00, 7.4D-01, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.395585 1 O s 64 0.272043 3 O s
10 0.243310 1 O s 35 0.230307 2 C s
68 0.165305 3 O s
Vector 13 Occ=2.000000D+00 E=-1.053854D+00
MO Center= 2.7D-01, -1.8D+00, -5.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.417330 9 O s 248 -0.302260 10 O s
223 0.299062 9 O s 252 -0.186467 10 O s
Vector 14 Occ=2.000000D+00 E=-1.025068D+00
MO Center= -1.7D+00, 1.1D+00, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.397407 3 O s 6 -0.339999 1 O s
68 0.272468 3 O s 10 -0.216239 1 O s
Vector 15 Occ=2.000000D+00 E=-9.462722D-01
MO Center= 2.1D+00, -5.0D-03, -2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.429689 11 N s 151 0.228910 6 C s
281 0.223162 11 N s
Vector 16 Occ=2.000000D+00 E=-8.211385D-01
MO Center= 6.1D-02, 9.0D-01, -4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.308521 5 C s 93 0.278534 4 C s
277 -0.169247 11 N s
Vector 17 Occ=2.000000D+00 E=-7.441308D-01
MO Center= 5.0D-01, 1.4D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.296307 6 C s 93 -0.243350 4 C s
277 -0.170767 11 N s 190 0.161688 8 C s
Vector 18 Occ=2.000000D+00 E=-6.740626D-01
MO Center= 1.3D-01, 4.7D-01, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.295637 5 C s 190 -0.186934 8 C s
93 -0.177394 4 C s 35 -0.167495 2 C s
Vector 19 Occ=2.000000D+00 E=-6.373417D-01
MO Center= 1.2D+00, -1.8D+00, -4.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.294065 10 O px 245 0.201458 10 O px
253 0.188795 10 O px 190 -0.187485 8 C s
352 0.151368 17 H s
Vector 20 Occ=2.000000D+00 E=-6.133575D-01
MO Center= -1.5D+00, 2.5D-01, 9.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.290924 1 O py 35 0.246533 2 C s
4 0.198429 1 O py 12 0.189215 1 O py
Vector 21 Occ=2.000000D+00 E=-5.820228D-01
MO Center= 1.4D+00, -2.0D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.170513 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.301973D-01
MO Center= 6.2D-02, 5.3D-01, -3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172610 2 C s 96 0.154339 4 C pz
Vector 23 Occ=2.000000D+00 E=-5.254598D-01
MO Center= 7.7D-01, -1.1D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.205141 11 N px 152 -0.182384 6 C px
Vector 24 Occ=2.000000D+00 E=-5.040584D-01
MO Center= 2.8D-02, 3.3D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.214101 4 C s 159 -0.189738 6 C s
124 -0.166365 5 C py
Vector 25 Occ=2.000000D+00 E=-4.876988D-01
MO Center= -1.4D-01, -7.7D-01, -3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.239292 4 C s 220 0.223387 9 O px
223 -0.202921 9 O s 159 -0.166484 6 C s
216 0.159658 9 O px 224 0.158342 9 O px
Vector 26 Occ=2.000000D+00 E=-4.828578D-01
MO Center= 9.5D-01, -5.5D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.170879 10 O py 280 0.168249 11 N pz
Vector 27 Occ=2.000000D+00 E=-4.683418D-01
MO Center= -2.0D-01, -2.5D-01, -7.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.167731 10 O pz 193 0.153399 8 C pz
Vector 28 Occ=2.000000D+00 E=-4.577403D-01
MO Center= -8.9D-01, 8.1D-01, 7.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.196409 3 O s 64 0.185554 3 O s
66 0.177818 3 O py 37 -0.153838 2 C py
Vector 29 Occ=2.000000D+00 E=-4.463726D-01
MO Center= -3.6D-01, 7.9D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.137491 3 O s 36 -0.126719 2 C px
Vector 30 Occ=2.000000D+00 E=-4.162759D-01
MO Center= -3.0D-01, 1.2D-01, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.158867 4 C py 250 -0.153750 10 O py
Vector 31 Occ=2.000000D+00 E=-4.129670D-01
MO Center= 4.5D-01, -3.2D-01, -2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.168655 10 O pz 9 0.161066 1 O pz
Vector 32 Occ=2.000000D+00 E=-3.992537D-01
MO Center= -4.9D-01, 4.7D-01, 6.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.179828 1 O px 94 -0.168405 4 C px
11 0.162114 1 O px 123 0.161956 5 C px
Vector 33 Occ=2.000000D+00 E=-3.934256D-01
MO Center= 6.7D-02, 3.7D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.158706 2 C s 332 -0.152398 15 H s
Vector 34 Occ=2.000000D+00 E=-3.703826D-01
MO Center= -8.9D-01, 5.9D-01, 1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.232020 1 O pz 13 0.183580 1 O pz
5 0.160755 1 O pz 10 0.150020 1 O s
Vector 35 Occ=2.000000D+00 E=-3.507377D-01
MO Center= 3.3D-01, -1.8D+00, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.293412 9 O pz 251 -0.291585 10 O pz
255 -0.265940 10 O pz 226 0.258205 9 O pz
130 -0.232571 5 C s 198 0.213223 8 C s
218 0.200453 9 O pz 247 -0.198948 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.257468D-01
MO Center= -1.6D+00, 9.0D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.302599 1 O px 11 0.288380 1 O px
65 -0.280509 3 O px 69 -0.243196 3 O px
3 0.207987 1 O px 61 -0.191541 3 O px
Vector 37 Occ=2.000000D+00 E=-3.176035D-01
MO Center= 1.3D+00, -5.4D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.218328 9 O py 283 0.213634 11 N py
279 0.210426 11 N py 225 0.205717 9 O py
281 -0.155555 11 N s 217 0.151838 9 O py
Vector 38 Occ=2.000000D+00 E=-3.008168D-01
MO Center= 6.6D-01, -8.3D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.283910 9 O py 225 0.271102 9 O py
217 0.197580 9 O py 279 -0.192102 11 N py
283 -0.185525 11 N py
Vector 39 Occ=2.000000D+00 E=-2.817144D-01
MO Center= -1.6D+00, 1.7D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.389496 4 C s 67 -0.312156 3 O pz
71 -0.284075 3 O pz 159 -0.269741 6 C s
63 -0.216050 3 O pz 66 0.200935 3 O py
70 0.178078 3 O py 43 -0.171439 2 C s
Vector 40 Occ=0.000000D+00 E=-4.530810D-02
MO Center= 1.6D+00, -2.2D-01, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.762818 7 H s 101 -0.641578 4 C s
198 -0.631225 8 C s 344 0.585842 16 H s
162 -0.575168 6 C pz 364 0.492156 18 H s
281 -0.469358 11 N s 43 -0.428677 2 C s
374 0.369996 19 H s 130 -0.340632 5 C s
Vector 41 Occ=0.000000D+00 E=-2.270896D-02
MO Center= 1.5D+00, -3.5D-01, -9.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.550765 6 C s 160 1.317859 6 C px
198 1.039366 8 C s 101 -1.002732 4 C s
285 -0.993679 11 N s 374 -0.878050 19 H s
161 0.811231 6 C py 344 -0.763248 16 H s
162 -0.750818 6 C pz 131 -0.716776 5 C px
Vector 42 Occ=0.000000D+00 E=-1.327839D-02
MO Center= 3.2D-02, 1.1D+00, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.711855 4 C s 344 -1.250967 16 H s
314 -0.989790 13 H s 159 -0.981377 6 C s
364 0.739721 18 H s 133 -0.678238 5 C pz
160 -0.568634 6 C px 178 0.525872 7 H s
324 -0.478419 14 H s 354 0.476794 17 H s
Vector 43 Occ=0.000000D+00 E= 2.161253D-04
MO Center= 1.5D+00, 1.4D+00, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.780641 15 H s 314 1.728798 13 H s
103 -1.177865 4 C py 159 -1.079664 6 C s
43 -1.023205 2 C s 130 -1.020528 5 C s
374 -1.011382 19 H s 364 0.953035 18 H s
354 -0.768440 17 H s 285 0.625101 11 N s
Vector 44 Occ=0.000000D+00 E= 2.568988D-03
MO Center= -7.0D-01, 2.5D-01, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.348428 4 C s 198 2.193052 8 C s
159 -1.567473 6 C s 344 -1.396787 16 H s
178 -1.366775 7 H s 162 1.051181 6 C pz
131 1.001248 5 C px 133 -0.985410 5 C pz
324 -0.985646 14 H s 43 0.927716 2 C s
Vector 45 Occ=0.000000D+00 E= 3.778566D-03
MO Center= 9.6D-01, -1.1D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -2.102495 8 C s 178 1.995896 7 H s
130 1.547065 5 C s 162 -1.211071 6 C pz
374 -1.129710 19 H s 344 -1.020893 16 H s
354 0.967770 17 H s 43 -0.861350 2 C s
159 0.753908 6 C s 334 -0.693684 15 H s
Vector 46 Occ=0.000000D+00 E= 2.847848D-02
MO Center= 5.0D-02, 3.1D-01, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.419682 6 C s 101 6.317085 4 C s
130 -4.505460 5 C s 198 4.169150 8 C s
324 -2.860510 14 H s 160 2.363808 6 C px
178 2.252261 7 H s 344 2.070805 16 H s
364 -1.691741 18 H s 103 -1.345901 4 C py
Vector 47 Occ=0.000000D+00 E= 2.905097D-02
MO Center= 9.4D-01, 2.9D-01, -8.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.128920 4 C s 314 -3.923797 13 H s
159 -3.373256 6 C s 103 2.502910 4 C py
198 2.282117 8 C s 130 -2.198677 5 C s
354 -2.044415 17 H s 324 2.023917 14 H s
344 1.865629 16 H s 178 1.609674 7 H s
Vector 48 Occ=0.000000D+00 E= 3.793709D-02
MO Center= -1.8D-02, 4.5D-01, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.764208 2 C s 101 -6.482941 4 C s
334 -3.428409 15 H s 344 3.208613 16 H s
133 2.446672 5 C pz 374 -2.192689 19 H s
104 -2.109208 4 C pz 304 -2.117533 12 H s
162 -2.028903 6 C pz 46 -1.746239 2 C pz
Vector 49 Occ=0.000000D+00 E= 4.348395D-02
MO Center= 4.5D-01, 2.0D-01, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.681396 4 C s 43 -4.679662 2 C s
178 4.644125 7 H s 314 4.156607 13 H s
334 -4.146917 15 H s 103 -4.069236 4 C py
159 -3.702220 6 C s 324 -3.597157 14 H s
162 -2.644293 6 C pz 132 2.338794 5 C py
Vector 50 Occ=0.000000D+00 E= 4.899332D-02
MO Center= 3.6D-01, 3.6D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.657867 8 C s 161 4.687524 6 C py
130 -4.024326 5 C s 344 -3.894887 16 H s
133 -2.734137 5 C pz 285 -2.616677 11 N s
334 2.608255 15 H s 364 -1.907619 18 H s
324 1.883613 14 H s 200 1.866842 8 C py
Vector 51 Occ=0.000000D+00 E= 6.601543D-02
MO Center= 2.3D-01, 3.0D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.898845 2 C s 285 -3.872301 11 N s
160 3.217523 6 C px 131 3.124762 5 C px
344 -3.136370 16 H s 314 3.058932 13 H s
102 2.686563 4 C px 46 -2.601022 2 C pz
159 2.331924 6 C s 354 -2.232953 17 H s
Vector 52 Occ=0.000000D+00 E= 7.291395D-02
MO Center= 6.0D-01, -5.0D-01, -8.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.381504 2 C s 285 -4.898662 11 N s
160 4.433848 6 C px 101 -4.263808 4 C s
324 4.103100 14 H s 314 -2.814816 13 H s
103 2.729430 4 C py 364 -2.575680 18 H s
198 2.558854 8 C s 200 2.480316 8 C py
Vector 53 Occ=0.000000D+00 E= 7.714085D-02
MO Center= 1.5D-01, 6.5D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.724712 4 C s 43 -4.600532 2 C s
285 -3.441825 11 N s 198 3.233656 8 C s
130 2.951795 5 C s 374 -2.887216 19 H s
344 2.795391 16 H s 324 -2.758522 14 H s
178 -2.586536 7 H s 334 -2.272783 15 H s
Vector 54 Occ=0.000000D+00 E= 8.566720D-02
MO Center= 1.0D-02, -1.0D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.963925 8 C s 43 8.715834 2 C s
101 -6.526149 4 C s 160 6.295588 6 C px
130 -6.063160 5 C s 161 5.974033 6 C py
285 -5.365388 11 N s 200 4.578044 8 C py
178 -3.376720 7 H s 131 -3.290705 5 C px
Vector 55 Occ=0.000000D+00 E= 8.899090D-02
MO Center= 9.2D-02, 7.0D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.983606 4 C s 160 4.658731 6 C px
43 -4.591908 2 C s 161 -4.243228 6 C py
104 3.614539 4 C pz 103 -2.741806 4 C py
130 2.558029 5 C s 314 2.412924 13 H s
285 -2.298721 11 N s 374 -2.115166 19 H s
Vector 56 Occ=0.000000D+00 E= 9.556931D-02
MO Center= 9.3D-03, 3.4D-01, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.516819 6 C px 159 3.862235 6 C s
43 -3.127788 2 C s 131 -3.071788 5 C px
101 -2.889630 4 C s 130 2.753549 5 C s
198 -2.361147 8 C s 334 2.189276 15 H s
46 2.159240 2 C pz 364 -2.025711 18 H s
Vector 57 Occ=0.000000D+00 E= 1.001394D-01
MO Center= 2.1D-01, -4.8D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.980945 4 C s 198 10.945097 8 C s
159 -8.868156 6 C s 130 -6.831101 5 C s
43 5.968573 2 C s 131 4.706581 5 C px
178 -3.532790 7 H s 102 2.964156 4 C px
200 2.872835 8 C py 285 2.290751 11 N s
Vector 58 Occ=0.000000D+00 E= 1.015760D-01
MO Center= -2.1D-01, -3.1D-02, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.019596 4 C s 43 -9.584154 2 C s
159 -9.142282 6 C s 198 6.347763 8 C s
162 4.594744 6 C pz 130 -4.220977 5 C s
285 3.554383 11 N s 46 3.291899 2 C pz
131 2.917324 5 C px 104 2.852456 4 C pz
Vector 59 Occ=0.000000D+00 E= 1.042639D-01
MO Center= 4.0D-01, 1.0D+00, -5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.569891 5 C s 159 6.368993 6 C s
198 -6.137247 8 C s 334 -4.384187 15 H s
344 -3.485560 16 H s 199 -3.278421 8 C px
131 3.053960 5 C px 161 -2.660780 6 C py
101 2.618428 4 C s 285 -2.531914 11 N s
Vector 60 Occ=0.000000D+00 E= 1.112031D-01
MO Center= 6.4D-01, 5.1D-01, 8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.236159 4 C s 159 -10.675012 6 C s
43 -10.188912 2 C s 178 6.087322 7 H s
344 -4.212378 16 H s 162 -3.239782 6 C pz
130 -3.137125 5 C s 199 3.102168 8 C px
198 2.920979 8 C s 46 2.548928 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.165061D-01
MO Center= -5.2D-01, 4.2D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.891001 8 C s 130 -8.525271 5 C s
101 8.052031 4 C s 159 -8.053491 6 C s
161 7.314464 6 C py 43 -5.422490 2 C s
103 -5.162926 4 C py 104 4.860325 4 C pz
133 -4.638352 5 C pz 314 4.305356 13 H s
Vector 62 Occ=0.000000D+00 E= 1.230729D-01
MO Center= -4.5D-02, 3.1D-01, -6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.022961 4 C s 159 -15.832575 6 C s
131 9.130544 5 C px 130 -5.662343 5 C s
43 -4.182460 2 C s 102 3.531665 4 C px
132 -3.336012 5 C py 161 -3.308658 6 C py
133 3.117575 5 C pz 354 2.875336 17 H s
Vector 63 Occ=0.000000D+00 E= 1.325574D-01
MO Center= 7.4D-01, 1.6D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.015592 8 C s 159 -15.822854 6 C s
130 -12.743918 5 C s 101 12.626270 4 C s
43 -12.387155 2 C s 161 9.193971 6 C py
178 7.577905 7 H s 334 -6.690749 15 H s
132 5.399112 5 C py 162 -4.267302 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.356502D-01
MO Center= 3.1D-01, 7.0D-01, -7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -7.072333 4 C py 324 -6.738354 14 H s
101 6.486611 4 C s 314 5.972619 13 H s
344 -3.530225 16 H s 199 -3.173619 8 C px
131 3.013609 5 C px 159 -2.313710 6 C s
43 -2.161331 2 C s 287 -2.096103 11 N py
Vector 65 Occ=0.000000D+00 E= 1.374848D-01
MO Center= 5.8D-01, 2.5D-01, -5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.308197 8 C s 130 -9.357175 5 C s
159 -8.928457 6 C s 161 7.008461 6 C py
160 -6.585337 6 C px 344 -6.044912 16 H s
133 -5.840433 5 C pz 285 5.148510 11 N s
102 4.522781 4 C px 314 4.019028 13 H s
Vector 66 Occ=0.000000D+00 E= 1.416247D-01
MO Center= -5.6D-01, 1.5D-01, -6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.525547 4 C s 159 -13.020235 6 C s
324 -8.640810 14 H s 43 -6.229720 2 C s
133 5.956962 5 C pz 178 4.902898 7 H s
103 -4.873083 4 C py 160 4.655450 6 C px
344 4.536915 16 H s 161 -3.916619 6 C py
Vector 67 Occ=0.000000D+00 E= 1.445780D-01
MO Center= -4.6D-01, 3.4D-01, 8.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.833302 6 C s 101 -11.666456 4 C s
130 9.134182 5 C s 43 -7.826380 2 C s
131 -7.248218 5 C px 104 5.449594 4 C pz
45 -4.533549 2 C py 304 -4.528246 12 H s
102 -4.195534 4 C px 324 4.090763 14 H s
Vector 68 Occ=0.000000D+00 E= 1.484792D-01
MO Center= 1.1D+00, 7.3D-02, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.735790 4 C s 43 -10.157798 2 C s
159 -9.652067 6 C s 198 9.609615 8 C s
162 8.143590 6 C pz 178 -7.774541 7 H s
133 -4.225484 5 C pz 104 3.732318 4 C pz
344 -3.617269 16 H s 46 3.505065 2 C pz
Vector 69 Occ=0.000000D+00 E= 1.546712D-01
MO Center= -7.6D-01, 2.8D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.797893 5 C s 43 -19.258276 2 C s
198 -14.855338 8 C s 159 12.527196 6 C s
102 -7.575485 4 C px 161 -7.279537 6 C py
324 -6.353629 14 H s 101 5.580492 4 C s
46 5.144142 2 C pz 103 -4.988897 4 C py
Vector 70 Occ=0.000000D+00 E= 1.599484D-01
MO Center= 1.1D-01, 4.0D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.096806 6 C s 101 -11.868957 4 C s
198 11.921965 8 C s 102 -11.485854 4 C px
131 -8.947846 5 C px 43 -8.832918 2 C s
132 7.478619 5 C py 161 7.228265 6 C py
314 -4.901029 13 H s 200 4.714382 8 C py
Vector 71 Occ=0.000000D+00 E= 1.615903D-01
MO Center= 1.7D-01, 8.2D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.208887 2 C s 101 -21.023615 4 C s
104 -9.498586 4 C pz 159 8.444391 6 C s
198 -7.291574 8 C s 161 -6.827989 6 C py
132 6.542121 5 C py 334 -6.507339 15 H s
46 -6.139713 2 C pz 103 -5.811301 4 C py
Vector 72 Occ=0.000000D+00 E= 1.674316D-01
MO Center= 1.6D+00, 8.7D-01, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.560778 4 C s 43 -7.664147 2 C s
334 -7.668944 15 H s 159 -7.007645 6 C s
285 4.612229 11 N s 160 -4.390320 6 C px
344 4.186893 16 H s 198 3.959016 8 C s
131 3.857839 5 C px 133 3.555051 5 C pz
Vector 73 Occ=0.000000D+00 E= 1.802538D-01
MO Center= 1.0D+00, -1.0D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.129691 8 C s 285 -5.442061 11 N s
344 -3.491965 16 H s 288 3.184975 11 N pz
364 -3.131261 18 H s 374 3.093462 19 H s
155 2.841482 6 C s 161 2.565808 6 C py
199 2.512317 8 C px 286 2.415807 11 N px
Vector 74 Occ=0.000000D+00 E= 1.897131D-01
MO Center= -9.2D-02, 7.9D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.751776 4 C s 159 -23.176833 6 C s
198 12.964056 8 C s 130 -12.816786 5 C s
131 12.217250 5 C px 102 8.061710 4 C px
285 -4.064608 11 N s 132 -3.903771 5 C py
43 3.356878 2 C s 324 3.250106 14 H s
Vector 75 Occ=0.000000D+00 E= 1.940449D-01
MO Center= 2.0D-02, 2.0D-01, -5.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.087161 8 C s 43 -10.871514 2 C s
104 6.074649 4 C pz 101 5.815336 4 C s
131 -5.600822 5 C px 132 4.854076 5 C py
103 -4.502845 4 C py 200 4.358053 8 C py
160 3.821935 6 C px 130 -3.215302 5 C s
Vector 76 Occ=0.000000D+00 E= 2.062602D-01
MO Center= 9.9D-01, 5.0D-02, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -24.162460 8 C s 43 23.901229 2 C s
101 -23.044402 4 C s 159 13.719025 6 C s
161 -13.293797 6 C py 104 -9.933106 4 C pz
133 9.552667 5 C pz 162 -8.752389 6 C pz
130 8.257796 5 C s 199 -6.170566 8 C px
Vector 77 Occ=0.000000D+00 E= 2.126612D-01
MO Center= 1.1D-01, 5.9D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.965904 4 C s 159 -18.268819 6 C s
131 12.475665 5 C px 198 9.217099 8 C s
133 7.374424 5 C pz 102 7.231913 4 C px
130 -6.480345 5 C s 43 -6.116036 2 C s
162 5.677932 6 C pz 344 4.275927 16 H s
Vector 78 Occ=0.000000D+00 E= 2.156514D-01
MO Center= -8.5D-02, -2.1D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.386791 8 C s 130 -10.959354 5 C s
43 7.968491 2 C s 161 6.952439 6 C py
159 -6.704809 6 C s 160 5.129430 6 C px
285 -3.724464 11 N s 200 2.966190 8 C py
39 -2.923647 2 C s 102 2.680305 4 C px
Vector 79 Occ=0.000000D+00 E= 2.252852D-01
MO Center= 2.6D-02, -7.5D-02, -5.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.964013 4 C s 43 -27.196479 2 C s
130 12.684113 5 C s 198 -9.859018 8 C s
159 -9.572596 6 C s 161 -8.066098 6 C py
132 -7.267024 5 C py 104 7.188198 4 C pz
131 6.803258 5 C px 285 -6.602511 11 N s
Vector 80 Occ=0.000000D+00 E= 2.326846D-01
MO Center= 4.4D-01, 2.3D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.224033 8 C s 130 -21.400899 5 C s
43 20.750737 2 C s 159 -14.250256 6 C s
161 12.013382 6 C py 131 8.076336 5 C px
133 -8.080863 5 C pz 102 7.258518 4 C px
344 -7.245262 16 H s 285 -6.147704 11 N s
Vector 81 Occ=0.000000D+00 E= 2.389866D-01
MO Center= 9.6D-01, -3.9D-01, -4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.533582 2 C s 162 -10.551124 6 C pz
101 -9.982550 4 C s 130 -9.216460 5 C s
178 8.716215 7 H s 104 -6.999356 4 C pz
102 5.324983 4 C px 126 5.097795 5 C s
132 4.115490 5 C py 131 4.070028 5 C px
Vector 82 Occ=0.000000D+00 E= 2.439969D-01
MO Center= 6.4D-01, -4.0D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.809077 4 C s 159 -15.323734 6 C s
131 8.034930 5 C px 102 7.778933 4 C px
130 -7.474964 5 C s 43 7.124918 2 C s
160 6.248753 6 C px 132 -5.522257 5 C py
162 4.387353 6 C pz 133 -3.783168 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.489290D-01
MO Center= -7.4D-01, 4.5D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.336700 2 C s 101 -17.415278 4 C s
159 10.888270 6 C s 198 -9.342271 8 C s
103 7.031735 4 C py 104 -5.402891 4 C pz
46 -5.095489 2 C pz 334 4.584066 15 H s
285 -4.541239 11 N s 132 -4.486979 5 C py
Vector 84 Occ=0.000000D+00 E= 2.596084D-01
MO Center= 1.4D-01, 1.7D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.268102 4 C s 160 13.860879 6 C px
43 -10.679721 2 C s 131 -4.927028 5 C px
104 4.843788 4 C pz 199 -4.603898 8 C px
198 4.517505 8 C s 46 4.259412 2 C pz
285 -3.448797 11 N s 103 3.019912 4 C py
Vector 85 Occ=0.000000D+00 E= 2.622318D-01
MO Center= -5.5D-01, -4.5D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.788017 2 C s 101 -11.442201 4 C s
130 -9.552092 5 C s 198 9.218225 8 C s
104 -6.255251 4 C pz 126 -5.421890 5 C s
324 -5.129165 14 H s 46 -4.951600 2 C pz
194 4.816287 8 C s 103 -4.400462 4 C py
Vector 86 Occ=0.000000D+00 E= 2.718611D-01
MO Center= 2.6D-01, -7.2D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -31.995741 8 C s 159 30.906201 6 C s
130 27.489962 5 C s 101 -25.338737 4 C s
285 -14.932909 11 N s 161 -11.280792 6 C py
43 10.176989 2 C s 200 -6.942523 8 C py
199 -5.617144 8 C px 227 5.122441 9 O s
Vector 87 Occ=0.000000D+00 E= 2.759834D-01
MO Center= 3.2D-01, 6.1D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.392230 6 C s 101 -16.108491 4 C s
160 12.424572 6 C px 131 -11.098694 5 C px
130 9.886153 5 C s 285 -8.881682 11 N s
102 -6.070545 4 C px 178 -5.389045 7 H s
132 3.053587 5 C py 288 -2.958568 11 N pz
Vector 88 Occ=0.000000D+00 E= 2.873678D-01
MO Center= -1.7D-01, -2.1D+00, -9.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.319083 11 N s 101 5.918258 4 C s
159 -5.916471 6 C s 200 -3.617023 8 C py
130 -2.838260 5 C s 14 2.718886 1 O s
201 -2.644184 8 C pz 199 -2.290599 8 C px
43 -2.274626 2 C s 162 2.187691 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.897464D-01
MO Center= -5.5D-01, 3.7D-01, 8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.533801 6 C s 131 9.615381 5 C px
130 -8.211540 5 C s 101 8.157803 4 C s
198 6.272022 8 C s 43 5.971153 2 C s
102 5.905295 4 C px 285 -5.409564 11 N s
103 4.882965 4 C py 162 4.802051 6 C pz
Vector 90 Occ=0.000000D+00 E= 2.945208D-01
MO Center= 5.2D-01, -7.2D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -6.698306 11 N s 198 6.528721 8 C s
159 5.734962 6 C s 101 -5.565014 4 C s
256 -3.965212 10 O s 194 3.609380 8 C s
132 3.317542 5 C py 200 3.132508 8 C py
161 3.099121 6 C py 155 -3.055945 6 C s
Vector 91 Occ=0.000000D+00 E= 2.981890D-01
MO Center= -4.9D-01, -5.2D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.230203 4 C s 198 13.826697 8 C s
159 -12.001891 6 C s 160 9.748749 6 C px
43 -7.551850 2 C s 130 -7.117432 5 C s
103 -6.752563 4 C py 324 -4.438543 14 H s
285 -4.302361 11 N s 200 3.848020 8 C py
Vector 92 Occ=0.000000D+00 E= 3.036943D-01
MO Center= -2.1D-01, -5.8D-02, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.199686 4 C s 159 -28.812068 6 C s
43 -13.794660 2 C s 130 -10.433146 5 C s
131 8.749693 5 C px 162 7.982256 6 C pz
285 7.203813 11 N s 103 -5.715484 4 C py
198 5.729479 8 C s 39 -5.607788 2 C s
Vector 93 Occ=0.000000D+00 E= 3.067654D-01
MO Center= -5.5D-01, 2.3D-01, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.359214 2 C s 101 -17.173527 4 C s
198 -13.626684 8 C s 159 12.167645 6 C s
285 -8.993454 11 N s 161 -7.740566 6 C py
130 6.425027 5 C s 103 -5.796469 4 C py
314 4.636608 13 H s 160 4.557623 6 C px
Vector 94 Occ=0.000000D+00 E= 3.141708D-01
MO Center= -1.3D+00, 1.0D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.592593 4 C s 159 -27.266971 6 C s
198 18.774381 8 C s 43 -14.111726 2 C s
130 -9.732653 5 C s 131 9.019590 5 C px
161 7.800529 6 C py 102 6.749118 4 C px
132 -5.595582 5 C py 104 5.197460 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.293949D-01
MO Center= 4.5D-02, -2.6D-01, 2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.997999 4 C s 43 -12.195711 2 C s
130 8.741190 5 C s 256 -4.952370 10 O s
103 -4.799649 4 C py 161 -3.448030 6 C py
323 -2.965013 14 H s 324 -2.961751 14 H s
343 -2.967235 16 H s 104 2.872531 4 C pz
Vector 96 Occ=0.000000D+00 E= 3.312028D-01
MO Center= -1.4D+00, 6.5D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.341027 4 C s 159 -16.741475 6 C s
43 -11.277816 2 C s 131 6.896393 5 C px
160 -6.587742 6 C px 178 5.929109 7 H s
198 4.583142 8 C s 103 -4.526330 4 C py
334 -4.407238 15 H s 45 4.380064 2 C py
Vector 97 Occ=0.000000D+00 E= 3.342341D-01
MO Center= -3.4D-01, -1.4D-01, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.594747 2 C s 130 -8.945371 5 C s
198 7.227691 8 C s 103 7.180595 4 C py
101 -5.543389 4 C s 314 -5.341084 13 H s
160 4.461929 6 C px 285 4.036252 11 N s
72 -3.856750 3 O s 324 3.501232 14 H s
Vector 98 Occ=0.000000D+00 E= 3.426415D-01
MO Center= -4.0D-02, -2.9D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.776386 11 N s 101 -10.001159 4 C s
43 7.638291 2 C s 14 -6.515785 1 O s
130 -6.475731 5 C s 373 -5.658293 19 H s
160 -4.937806 6 C px 303 4.635501 12 H s
353 -4.271136 17 H s 256 4.133345 10 O s
Vector 99 Occ=0.000000D+00 E= 3.506721D-01
MO Center= -5.1D-01, 7.4D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.483075 6 C s 130 24.403169 5 C s
101 -16.309650 4 C s 198 -9.443910 8 C s
102 -8.473313 4 C px 43 -8.067386 2 C s
160 -7.892638 6 C px 178 -6.968890 7 H s
285 -6.557750 11 N s 227 -6.091787 9 O s
Vector 100 Occ=0.000000D+00 E= 3.588777D-01
MO Center= -3.4D-01, -6.8D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.746064 4 C s 43 -18.679314 2 C s
130 8.868558 5 C s 162 5.581939 6 C pz
324 -5.103255 14 H s 198 5.061115 8 C s
256 -4.938459 10 O s 46 4.722739 2 C pz
104 4.528676 4 C pz 103 -4.487636 4 C py
Vector 101 Occ=0.000000D+00 E= 3.731727D-01
MO Center= -3.6D-01, 3.1D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.208855 4 C s 198 -21.213288 8 C s
130 20.556020 5 C s 43 -13.257713 2 C s
256 8.820219 10 O s 161 -7.010152 6 C py
104 6.611902 4 C pz 200 -5.950703 8 C py
132 -5.594821 5 C py 14 -4.961219 1 O s
Vector 102 Occ=0.000000D+00 E= 3.809600D-01
MO Center= -7.2D-01, 7.2D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.186175 4 C s 159 -20.842438 6 C s
43 -12.914017 2 C s 132 -10.478284 5 C py
256 7.686680 10 O s 131 6.728101 5 C px
102 6.408812 4 C px 104 5.071625 4 C pz
160 -5.066519 6 C px 334 4.832338 15 H s
Vector 103 Occ=0.000000D+00 E= 3.951859D-01
MO Center= 5.0D-01, 6.8D-02, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.269091 4 C s 159 -12.112622 6 C s
285 9.322779 11 N s 131 7.854129 5 C px
43 -6.807171 2 C s 162 6.134961 6 C pz
102 5.946779 4 C px 194 4.791007 8 C s
199 4.737325 8 C px 198 -4.518487 8 C s
Vector 104 Occ=0.000000D+00 E= 3.986474D-01
MO Center= 2.1D-01, -6.8D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.172147 2 C s 14 9.859918 1 O s
198 -9.221046 8 C s 130 8.594845 5 C s
256 7.768200 10 O s 159 6.563809 6 C s
303 -6.329284 12 H s 103 5.578613 4 C py
314 -4.433995 13 H s 102 -4.184643 4 C px
Vector 105 Occ=0.000000D+00 E= 4.061054D-01
MO Center= 9.8D-02, -2.8D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.242826 2 C s 285 -12.189070 11 N s
131 9.787665 5 C px 159 -9.582467 6 C s
160 8.424843 6 C px 133 7.144873 5 C pz
101 6.774394 4 C s 104 -6.586482 4 C pz
199 -6.469017 8 C px 161 -6.401344 6 C py
Vector 106 Occ=0.000000D+00 E= 4.210506D-01
MO Center= -4.7D-01, 4.5D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.020297 2 C s 159 -9.395792 6 C s
14 -8.425945 1 O s 131 8.412195 5 C px
39 7.371748 2 C s 103 6.895190 4 C py
101 6.639551 4 C s 130 -6.584227 5 C s
227 6.448893 9 O s 72 -6.148891 3 O s
Vector 107 Occ=0.000000D+00 E= 4.313997D-01
MO Center= 2.9D-02, 5.5D-01, -2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.053483 4 C s 159 -10.954052 6 C s
285 9.611040 11 N s 43 -9.260561 2 C s
97 7.359121 4 C s 155 -4.442589 6 C s
126 -3.791817 5 C s 39 -3.602842 2 C s
133 3.471822 5 C pz 178 3.443495 7 H s
Vector 108 Occ=0.000000D+00 E= 4.491682D-01
MO Center= -1.9D-01, 8.3D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.898928 8 C s 101 11.227258 4 C s
43 -9.343295 2 C s 159 -7.489255 6 C s
14 7.385351 1 O s 130 -7.081834 5 C s
161 5.979880 6 C py 126 5.812559 5 C s
97 4.911633 4 C s 200 4.788732 8 C py
Vector 109 Occ=0.000000D+00 E= 4.618695D-01
MO Center= -5.9D-01, 1.1D+00, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.402946 8 C s 101 -14.704535 4 C s
161 9.175595 6 C py 130 -8.671128 5 C s
72 8.327025 3 O s 103 7.524301 4 C py
133 -6.858195 5 C pz 323 5.129479 14 H s
159 4.787614 6 C s 194 4.731280 8 C s
Vector 110 Occ=0.000000D+00 E= 4.652835D-01
MO Center= 3.7D-01, -4.5D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.248860 9 O s 198 5.077238 8 C s
256 -4.940370 10 O s 130 -4.784919 5 C s
199 4.320367 8 C px 39 -3.667199 2 C s
195 3.555150 8 C px 161 3.447592 6 C py
155 -2.863209 6 C s 363 -2.853352 18 H s
Vector 111 Occ=0.000000D+00 E= 4.770198D-01
MO Center= -3.4D-01, 5.1D-01, 8.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.510642 2 C s 198 16.240377 8 C s
130 -11.259047 5 C s 155 10.423994 6 C s
14 -9.151820 1 O s 159 -8.878343 6 C s
39 8.680055 2 C s 285 -6.838092 11 N s
162 6.259661 6 C pz 102 5.932815 4 C px
Vector 112 Occ=0.000000D+00 E= 4.888281D-01
MO Center= 6.7D-01, -8.7D-02, -4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.163555 2 C s 101 -12.637930 4 C s
155 -8.077931 6 C s 14 -6.215145 1 O s
133 -5.066953 5 C pz 39 4.840813 2 C s
159 4.371752 6 C s 303 4.224693 12 H s
198 -4.199210 8 C s 126 4.103529 5 C s
Vector 113 Occ=0.000000D+00 E= 4.976533D-01
MO Center= 5.3D-01, 2.5D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.461406 8 C s 101 -9.145940 4 C s
43 8.726669 2 C s 130 -7.533367 5 C s
126 6.064292 5 C s 161 5.749231 6 C py
227 -5.122763 9 O s 353 4.413871 17 H s
14 -4.018578 1 O s 133 -3.429024 5 C pz
Vector 114 Occ=0.000000D+00 E= 5.118128D-01
MO Center= 3.2D-01, -4.1D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.893962 8 C s 159 -12.828452 6 C s
101 11.668992 4 C s 130 -11.500807 5 C s
194 9.492867 8 C s 97 6.310869 4 C s
227 -6.067687 9 O s 131 5.859548 5 C px
43 5.810982 2 C s 102 4.932926 4 C px
center of mass
--------------
x = -0.08646214 y = -0.08380075 z = 0.10504941
moments of inertia (a.u.)
------------------
1505.717692432361 540.126571424173 412.099821017271
540.126571424173 1584.273264297256 -333.710759278461
412.099821017271 -333.710759278461 2281.367599183191
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 1.918244 1.381857 1.381857 -0.845471
1 0 1 0 0.385192 1.566455 1.566455 -2.747718
1 0 0 1 -1.279402 -2.719632 -2.719632 4.159862
2 2 0 0 -41.259254 -344.195511 -344.195511 647.131768
2 1 1 0 3.639263 139.161430 139.161430 -274.683597
2 1 0 1 3.318306 106.627646 106.627646 -209.936987
2 0 2 0 -52.919064 -315.728221 -315.728221 578.537379
2 0 1 1 -6.450776 -81.993454 -81.993454 157.536131
2 0 0 2 -47.787618 -132.978621 -132.978621 218.169625
Line search:
step= 1.00 grad=-1.4D-03 hess= 5.0D-04 energy= -551.829692 mode=downhill
new step= 1.38 predicted energy= -551.829765
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.82415769 -0.05918085 1.34794834
2 C 6.0000 -1.58240014 1.19493463 0.87212657
3 O 8.0000 -1.68815590 2.15693978 1.58445297
4 C 6.0000 -1.12075621 1.25117979 -0.57399594
5 C 6.0000 0.40939310 1.11744297 -0.69799204
6 C 6.0000 1.10913705 -0.10487464 -0.06805344
7 H 1.0000 0.93182238 -0.10632055 1.01223839
8 C 6.0000 0.58080283 -1.48290092 -0.48594370
9 O 8.0000 -0.58852131 -1.72781328 -0.69008268
10 O 8.0000 1.50674194 -2.43312468 -0.54505444
11 N 7.0000 2.56886142 -0.09331136 -0.24443045
12 H 1.0000 -1.71455847 -0.70985687 0.62676824
13 H 1.0000 -1.41792242 2.20720503 -0.99525444
14 H 1.0000 -1.58989036 0.45478538 -1.14439944
15 H 1.0000 0.87797368 1.98615044 -0.23363984
16 H 1.0000 0.65808937 1.15283967 -1.76094377
17 H 1.0000 2.36430612 -2.00861686 -0.33744551
18 H 1.0000 2.99620236 0.69107102 0.23403605
19 H 1.0000 2.80219199 0.00923772 -1.22919359
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 566.1890569726
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.9173474145 -3.0753888186 4.3768230060
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.49475E-06
Largest S eigenvalue : 7.49475E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.49D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 268.9
Time prior to 1st pass: 268.9
Grid integrated density: 77.999910463689
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8295117246 -1.12D+03 1.68D-04 1.60D-03 274.5
Grid integrated density: 77.999910438282
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8297668642 -2.55D-04 2.64D-05 4.38D-05 280.1
Grid integrated density: 77.999910397097
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8297623803 4.48D-06 1.64D-05 1.11D-04 285.6
Grid integrated density: 77.999910423501
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8297718000 -9.42D-06 4.19D-06 4.86D-06 291.2
Grid integrated density: 77.999910418241
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8297721377 -3.38D-07 1.72D-06 1.14D-06 296.8
Total DFT energy = -551.829772137666
One electron energy = -1876.043099783785
Coulomb energy = 829.885143254251
Exchange-Corr. energy = -71.860872580780
Nuclear repulsion energy = 566.189056972648
Numeric. integr. density = 77.999910418241
Total iterative time = 27.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020283D+01
MO Center= -1.1D+00, 1.3D+00, -5.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565201 4 C s 89 0.452868 4 C s
Vector 11 Occ=2.000000D+00 E=-1.137113D+00
MO Center= 9.4D-01, -2.0D+00, -5.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.415102 10 O s 252 0.254863 10 O s
219 0.240884 9 O s 190 0.225322 8 C s
Vector 12 Occ=2.000000D+00 E=-1.101653D+00
MO Center= -1.7D+00, 7.5D-01, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.394391 1 O s 64 0.273563 3 O s
10 0.242779 1 O s 35 0.230889 2 C s
68 0.166305 3 O s
Vector 13 Occ=2.000000D+00 E=-1.052958D+00
MO Center= 2.6D-01, -1.8D+00, -5.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.418036 9 O s 223 0.299651 9 O s
248 -0.301024 10 O s 252 -0.185529 10 O s
Vector 14 Occ=2.000000D+00 E=-1.024697D+00
MO Center= -1.7D+00, 1.1D+00, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.396258 3 O s 6 -0.341698 1 O s
68 0.271672 3 O s 10 -0.217424 1 O s
Vector 15 Occ=2.000000D+00 E=-9.464864D-01
MO Center= 2.1D+00, -7.5D-03, -2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.430082 11 N s 151 0.228918 6 C s
281 0.222842 11 N s
Vector 16 Occ=2.000000D+00 E=-8.208900D-01
MO Center= 6.1D-02, 9.1D-01, -4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.308581 5 C s 93 0.278792 4 C s
277 -0.169339 11 N s
Vector 17 Occ=2.000000D+00 E=-7.442665D-01
MO Center= 5.0D-01, 1.4D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.296540 6 C s 93 -0.243396 4 C s
277 -0.171128 11 N s 190 0.161419 8 C s
Vector 18 Occ=2.000000D+00 E=-6.741486D-01
MO Center= 1.3D-01, 4.8D-01, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.296339 5 C s 190 -0.186198 8 C s
93 -0.178137 4 C s 35 -0.167220 2 C s
Vector 19 Occ=2.000000D+00 E=-6.365772D-01
MO Center= 1.2D+00, -1.8D+00, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.294680 10 O px 245 0.201846 10 O px
253 0.189522 10 O px 190 -0.188547 8 C s
352 0.151134 17 H s
Vector 20 Occ=2.000000D+00 E=-6.131723D-01
MO Center= -1.5D+00, 2.4D-01, 9.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.290296 1 O py 35 0.246782 2 C s
4 0.197953 1 O py 12 0.188912 1 O py
Vector 21 Occ=2.000000D+00 E=-5.819696D-01
MO Center= 1.4D+00, -2.0D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.171841 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.303002D-01
MO Center= 1.5D-01, 4.7D-01, -4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.168085 2 C s
Vector 23 Occ=2.000000D+00 E=-5.256066D-01
MO Center= 7.1D-01, -5.3D-02, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.201997 11 N px 152 -0.181702 6 C px
Vector 24 Occ=2.000000D+00 E=-5.040885D-01
MO Center= 2.2D-02, 3.4D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.211782 4 C s 159 -0.190306 6 C s
124 -0.165999 5 C py
Vector 25 Occ=2.000000D+00 E=-4.872617D-01
MO Center= -1.3D-01, -7.6D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.238136 4 C s 220 0.219362 9 O px
223 -0.201059 9 O s 159 -0.167379 6 C s
216 0.156805 9 O px 224 0.155182 9 O px
Vector 26 Occ=2.000000D+00 E=-4.829328D-01
MO Center= 9.2D-01, -5.6D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.171213 10 O py 280 0.166025 11 N pz
Vector 27 Occ=2.000000D+00 E=-4.681014D-01
MO Center= -2.0D-01, -2.3D-01, -6.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.168347 10 O pz 193 0.153306 8 C pz
Vector 28 Occ=2.000000D+00 E=-4.577730D-01
MO Center= -8.6D-01, 7.7D-01, 7.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.192964 3 O s 64 0.182616 3 O s
66 0.174874 3 O py 37 -0.150954 2 C py
Vector 29 Occ=2.000000D+00 E=-4.465934D-01
MO Center= -3.9D-01, 8.2D-01, 3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.141059 3 O s
Vector 30 Occ=2.000000D+00 E=-4.166418D-01
MO Center= -2.9D-01, 9.6D-02, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.158608 4 C py 250 -0.157610 10 O py
Vector 31 Occ=2.000000D+00 E=-4.125276D-01
MO Center= 4.3D-01, -2.9D-01, -6.6D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.166498 10 O pz 9 0.160888 1 O pz
154 -0.151161 6 C pz
Vector 32 Occ=2.000000D+00 E=-3.989811D-01
MO Center= -5.0D-01, 4.8D-01, 6.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.179830 1 O px 94 -0.168301 4 C px
11 0.162047 1 O px 123 0.162200 5 C px
Vector 33 Occ=2.000000D+00 E=-3.931813D-01
MO Center= 7.9D-02, 3.5D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.155986 2 C s 332 -0.151582 15 H s
Vector 34 Occ=2.000000D+00 E=-3.699254D-01
MO Center= -8.9D-01, 5.8D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.232999 1 O pz 13 0.184760 1 O pz
5 0.161409 1 O pz
Vector 35 Occ=2.000000D+00 E=-3.501196D-01
MO Center= 3.3D-01, -1.8D+00, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.294409 9 O pz 251 -0.291689 10 O pz
255 -0.266178 10 O pz 226 0.259099 9 O pz
130 -0.230991 5 C s 198 0.211955 8 C s
218 0.201124 9 O pz 247 -0.199015 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.255888D-01
MO Center= -1.6D+00, 9.0D-01, 1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.301772 1 O px 11 0.287579 1 O px
65 -0.280197 3 O px 69 -0.242916 3 O px
3 0.207419 1 O px 61 -0.191345 3 O px
Vector 37 Occ=2.000000D+00 E=-3.179120D-01
MO Center= 1.3D+00, -5.4D-01, -3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.216657 9 O py 283 0.215143 11 N py
279 0.211877 11 N py 225 0.203952 9 O py
281 -0.154440 11 N s 217 0.150687 9 O py
Vector 38 Occ=2.000000D+00 E=-3.007791D-01
MO Center= 6.5D-01, -8.6D-01, -3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.285917 9 O py 225 0.273355 9 O py
217 0.198966 9 O py 279 -0.191793 11 N py
283 -0.185180 11 N py
Vector 39 Occ=2.000000D+00 E=-2.816372D-01
MO Center= -1.6D+00, 1.7D+00, 1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.386981 4 C s 67 -0.312133 3 O pz
71 -0.283970 3 O pz 159 -0.270357 6 C s
63 -0.216057 3 O pz 66 0.201117 3 O py
70 0.178363 3 O py 43 -0.173623 2 C s
Vector 40 Occ=0.000000D+00 E=-4.533352D-02
MO Center= 1.6D+00, -1.9D-01, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.760188 7 H s 101 -0.633942 4 C s
198 -0.630326 8 C s 344 0.591482 16 H s
162 -0.568353 6 C pz 364 0.500418 18 H s
281 -0.474428 11 N s 43 -0.427722 2 C s
374 0.376187 19 H s 130 -0.357416 5 C s
Vector 41 Occ=0.000000D+00 E=-2.266510D-02
MO Center= 1.5D+00, -3.7D-01, -9.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.543175 6 C s 160 1.319813 6 C px
198 1.028942 8 C s 101 -1.008370 4 C s
285 -0.993908 11 N s 374 -0.881550 19 H s
161 0.818673 6 C py 162 -0.767722 6 C pz
344 -0.748572 16 H s 131 -0.722960 5 C px
Vector 42 Occ=0.000000D+00 E=-1.336645D-02
MO Center= 3.6D-02, 1.1D+00, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.754611 4 C s 344 -1.267739 16 H s
159 -1.014953 6 C s 314 -0.985155 13 H s
364 0.741573 18 H s 133 -0.690250 5 C pz
160 -0.558228 6 C px 178 0.521007 7 H s
324 -0.481122 14 H s 354 0.470162 17 H s
Vector 43 Occ=0.000000D+00 E= 8.933075D-05
MO Center= 1.5D+00, 1.4D+00, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.743017 15 H s 314 1.705385 13 H s
103 -1.155829 4 C py 374 -1.050719 19 H s
159 -1.033021 6 C s 43 -1.011154 2 C s
130 -0.969996 5 C s 364 0.963060 18 H s
354 -0.727477 17 H s 285 0.614207 11 N s
Vector 44 Occ=0.000000D+00 E= 2.572954D-03
MO Center= -7.3D-01, 4.0D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.339731 4 C s 198 2.032689 8 C s
159 -1.537576 6 C s 344 -1.454145 16 H s
178 -1.221475 7 H s 131 1.013259 5 C px
133 -0.962155 5 C pz 162 0.959721 6 C pz
324 -0.948591 14 H s 43 0.843173 2 C s
Vector 45 Occ=0.000000D+00 E= 3.746262D-03
MO Center= 9.8D-01, -2.5D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -2.240462 8 C s 178 2.073663 7 H s
130 1.583307 5 C s 162 -1.273236 6 C pz
374 -1.071627 19 H s 354 1.035614 17 H s
344 -0.899264 16 H s 43 -0.894778 2 C s
159 0.864720 6 C s 334 -0.792097 15 H s
Vector 46 Occ=0.000000D+00 E= 2.843256D-02
MO Center= 7.5D-02, 3.6D-01, -5.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.692336 6 C s 101 6.629276 4 C s
130 -4.598428 5 C s 198 4.303507 8 C s
324 -2.681559 14 H s 160 2.458295 6 C px
178 2.389060 7 H s 344 2.199011 16 H s
364 -1.708748 18 H s 103 -1.144966 4 C py
Vector 47 Occ=0.000000D+00 E= 2.897905D-02
MO Center= 9.2D-01, 2.6D-01, -9.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.943959 13 H s 101 -3.551891 4 C s
159 2.819030 6 C s 103 -2.614428 4 C py
324 -2.299371 14 H s 354 2.111091 17 H s
198 -1.992847 8 C s 130 1.817032 5 C s
344 -1.640129 16 H s 178 -1.361521 7 H s
Vector 48 Occ=0.000000D+00 E= 3.785528D-02
MO Center= -1.1D-02, 4.5D-01, -4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.745311 2 C s 101 -6.442333 4 C s
334 -3.378729 15 H s 344 3.229481 16 H s
133 2.433401 5 C pz 374 -2.216411 19 H s
104 -2.107417 4 C pz 304 -2.106402 12 H s
162 -1.989829 6 C pz 46 -1.751790 2 C pz
Vector 49 Occ=0.000000D+00 E= 4.343178D-02
MO Center= 4.5D-01, 2.1D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.521612 4 C s 178 4.643796 7 H s
43 -4.582091 2 C s 334 -4.178915 15 H s
314 4.126343 13 H s 103 -4.033399 4 C py
159 -3.632373 6 C s 324 -3.550759 14 H s
162 -2.667698 6 C pz 132 2.327106 5 C py
Vector 50 Occ=0.000000D+00 E= 4.897173D-02
MO Center= 3.4D-01, 3.4D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.716080 8 C s 161 4.711821 6 C py
130 -4.045812 5 C s 344 -3.901435 16 H s
133 -2.737593 5 C pz 285 -2.696092 11 N s
334 2.587404 15 H s 101 -2.075526 4 C s
324 1.918658 14 H s 200 1.897538 8 C py
Vector 51 Occ=0.000000D+00 E= 6.602292D-02
MO Center= 2.4D-01, 3.0D-01, 1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.885789 2 C s 285 -3.928749 11 N s
160 3.259716 6 C px 131 3.118183 5 C px
344 -3.070185 16 H s 314 3.042870 13 H s
102 2.648462 4 C px 46 -2.596452 2 C pz
159 2.497814 6 C s 354 -2.226235 17 H s
Vector 52 Occ=0.000000D+00 E= 7.292972D-02
MO Center= 6.0D-01, -5.0D-01, -8.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.367299 2 C s 285 -4.894559 11 N s
160 4.419712 6 C px 101 -4.308688 4 C s
324 4.093597 14 H s 314 -2.794105 13 H s
103 2.717393 4 C py 364 -2.575469 18 H s
198 2.486988 8 C s 200 2.472297 8 C py
Vector 53 Occ=0.000000D+00 E= 7.704474D-02
MO Center= 1.6D-01, 6.5D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.481349 4 C s 43 -4.522365 2 C s
285 -3.491256 11 N s 198 3.116922 8 C s
130 3.034265 5 C s 374 -2.878192 19 H s
344 2.790274 16 H s 324 -2.711709 14 H s
178 -2.573124 7 H s 334 -2.227744 15 H s
Vector 54 Occ=0.000000D+00 E= 8.565423D-02
MO Center= 3.2D-02, -1.4D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.730841 8 C s 43 8.241176 2 C s
160 6.527038 6 C px 101 -6.043994 4 C s
130 -5.822666 5 C s 161 5.783353 6 C py
285 -5.437857 11 N s 200 4.598675 8 C py
178 -3.343853 7 H s 131 -3.312843 5 C px
Vector 55 Occ=0.000000D+00 E= 8.876150D-02
MO Center= 6.5D-02, 7.5D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.555457 4 C s 43 -4.979833 2 C s
161 -4.560223 6 C py 160 4.263534 6 C px
104 3.709942 4 C pz 103 -2.756356 4 C py
130 2.740781 5 C s 314 2.383729 13 H s
198 -2.363622 8 C s 159 -2.131453 6 C s
Vector 56 Occ=0.000000D+00 E= 9.538274D-02
MO Center= 1.0D-02, 3.5D-01, -2.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.582081 6 C px 159 4.058725 6 C s
101 -3.165720 4 C s 131 -3.172936 5 C px
43 -3.116912 2 C s 130 2.781294 5 C s
198 -2.443810 8 C s 334 2.223173 15 H s
46 2.150938 2 C pz 364 -2.032138 18 H s
Vector 57 Occ=0.000000D+00 E= 1.000572D-01
MO Center= 2.0D-01, -4.4D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.222899 4 C s 198 11.078234 8 C s
159 -8.751175 6 C s 130 -6.484142 5 C s
43 5.800852 2 C s 131 4.772113 5 C px
178 -3.598725 7 H s 102 2.968926 4 C px
200 2.851316 8 C py 162 2.258205 6 C pz
Vector 58 Occ=0.000000D+00 E= 1.014931D-01
MO Center= -1.9D-01, -1.5D-02, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.430805 4 C s 43 -9.598756 2 C s
159 -8.891061 6 C s 198 6.316871 8 C s
162 4.525903 6 C pz 130 -4.080957 5 C s
285 3.532229 11 N s 46 3.238553 2 C pz
104 2.862078 4 C pz 131 2.704305 5 C px
Vector 59 Occ=0.000000D+00 E= 1.043299D-01
MO Center= 4.3D-01, 9.7D-01, -5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.813341 5 C s 159 6.606306 6 C s
198 -6.620717 8 C s 334 -4.390764 15 H s
344 -3.403466 16 H s 199 -3.300478 8 C px
131 2.927028 5 C px 161 -2.710114 6 C py
285 -2.529934 11 N s 101 2.426760 4 C s
Vector 60 Occ=0.000000D+00 E= 1.110630D-01
MO Center= 6.3D-01, 5.2D-01, 9.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.498858 4 C s 159 -11.011428 6 C s
43 -10.266385 2 C s 178 6.092106 7 H s
344 -4.209295 16 H s 130 -3.255836 5 C s
198 3.252892 8 C s 162 -3.182959 6 C pz
199 3.125129 8 C px 46 2.574193 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.166012D-01
MO Center= -5.4D-01, 4.4D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.870610 8 C s 130 -8.631082 5 C s
159 -8.334936 6 C s 101 8.012897 4 C s
161 7.266503 6 C py 103 -5.241932 4 C py
43 -5.197377 2 C s 104 4.689900 4 C pz
133 -4.509014 5 C pz 314 4.360586 13 H s
Vector 62 Occ=0.000000D+00 E= 1.231321D-01
MO Center= -4.2D-02, 3.2D-01, -6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.166747 4 C s 159 -15.929037 6 C s
131 9.201096 5 C px 130 -5.443189 5 C s
43 -4.394711 2 C s 102 3.564213 4 C px
132 -3.500386 5 C py 161 -3.367936 6 C py
133 3.162131 5 C pz 354 2.867399 17 H s
Vector 63 Occ=0.000000D+00 E= 1.324057D-01
MO Center= 7.2D-01, 1.8D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.149462 8 C s 159 -15.792002 6 C s
43 -12.572485 2 C s 130 -12.628548 5 C s
101 12.327235 4 C s 161 9.416282 6 C py
178 7.553151 7 H s 334 -6.649148 15 H s
132 5.334366 5 C py 162 -4.349098 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.353640D-01
MO Center= 3.4D-01, 6.4D-01, -6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -7.082017 4 C py 101 6.728248 4 C s
324 -6.693243 14 H s 314 5.799210 13 H s
344 -3.300500 16 H s 131 3.079636 5 C px
199 -3.033654 8 C px 159 -2.799900 6 C s
43 -2.181285 2 C s 287 -2.107035 11 N py
Vector 65 Occ=0.000000D+00 E= 1.376245D-01
MO Center= 5.5D-01, 2.6D-01, -5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -9.757688 8 C s 130 8.906540 5 C s
159 8.636567 6 C s 161 -6.797581 6 C py
160 6.582481 6 C px 344 6.162831 16 H s
133 5.896311 5 C pz 285 -5.076890 11 N s
102 -4.394091 4 C px 314 -4.020340 13 H s
Vector 66 Occ=0.000000D+00 E= 1.414802D-01
MO Center= -6.0D-01, 1.6D-01, -6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.535592 4 C s 159 -12.712794 6 C s
324 -8.560185 14 H s 43 -6.663385 2 C s
133 5.765228 5 C pz 103 -4.865744 4 C py
160 4.600686 6 C px 178 4.546958 7 H s
344 4.356774 16 H s 161 -3.936013 6 C py
Vector 67 Occ=0.000000D+00 E= 1.444585D-01
MO Center= -4.5D-01, 3.8D-01, 1.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.829227 6 C s 101 -12.636448 4 C s
130 9.766351 5 C s 43 -7.616368 2 C s
131 -7.328612 5 C px 104 5.348524 4 C pz
198 -4.732403 8 C s 45 -4.443387 2 C py
102 -4.449343 4 C px 304 -4.395271 12 H s
Vector 68 Occ=0.000000D+00 E= 1.482306D-01
MO Center= 1.2D+00, 6.1D-02, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.561387 4 C s 43 -9.775567 2 C s
198 9.229674 8 C s 159 -8.974962 6 C s
162 8.120685 6 C pz 178 -7.923341 7 H s
133 -4.359638 5 C pz 104 3.760029 4 C pz
344 -3.764465 16 H s 46 3.444137 2 C pz
Vector 69 Occ=0.000000D+00 E= 1.544872D-01
MO Center= -7.8D-01, 2.4D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.729267 5 C s 43 -19.226635 2 C s
198 -14.829399 8 C s 159 12.645811 6 C s
102 -7.757756 4 C px 161 -7.322756 6 C py
324 -6.427321 14 H s 101 5.453523 4 C s
46 5.169686 2 C pz 103 -4.897512 4 C py
Vector 70 Occ=0.000000D+00 E= 1.598430D-01
MO Center= 1.6D-01, 3.6D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.676395 6 C s 198 -12.312880 8 C s
101 11.833405 4 C s 102 11.162874 4 C px
131 8.913303 5 C px 43 8.225412 2 C s
132 -7.459597 5 C py 161 -7.393910 6 C py
314 4.889730 13 H s 200 -4.820831 8 C py
Vector 71 Occ=0.000000D+00 E= 1.614384D-01
MO Center= 1.8D-01, 8.2D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.173147 2 C s 101 -20.719206 4 C s
104 -9.547250 4 C pz 159 8.443595 6 C s
198 -7.752128 8 C s 161 -7.088175 6 C py
334 -6.507974 15 H s 132 6.412930 5 C py
46 -6.157087 2 C pz 133 5.939357 5 C pz
Vector 72 Occ=0.000000D+00 E= 1.669740D-01
MO Center= 1.6D+00, 8.8D-01, 3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.620093 4 C s 43 -8.114275 2 C s
334 -7.749882 15 H s 159 -6.128205 6 C s
285 4.555040 11 N s 160 -4.510580 6 C px
344 4.218877 16 H s 198 4.081954 8 C s
133 3.522294 5 C pz 132 3.419967 5 C py
Vector 73 Occ=0.000000D+00 E= 1.800737D-01
MO Center= 1.0D+00, -1.0D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.601162 8 C s 285 -5.588973 11 N s
344 -3.518385 16 H s 288 3.232121 11 N pz
364 -3.145549 18 H s 374 3.078286 19 H s
155 2.828037 6 C s 161 2.823949 6 C py
159 2.648337 6 C s 101 -2.617229 4 C s
Vector 74 Occ=0.000000D+00 E= 1.894869D-01
MO Center= -8.3D-02, 8.1D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.410879 4 C s 159 -23.691259 6 C s
198 12.721903 8 C s 130 -12.609814 5 C s
131 12.489564 5 C px 102 8.232029 4 C px
132 -4.089936 5 C py 285 -3.918613 11 N s
43 3.291668 2 C s 324 3.134303 14 H s
Vector 75 Occ=0.000000D+00 E= 1.935641D-01
MO Center= 3.2D-03, 2.1D-01, -5.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.992271 8 C s 43 -10.949775 2 C s
101 6.538027 4 C s 104 6.161457 4 C pz
131 -5.383788 5 C px 132 4.703488 5 C py
200 4.502562 8 C py 103 -4.436998 4 C py
160 3.921570 6 C px 130 -3.791291 5 C s
Vector 76 Occ=0.000000D+00 E= 2.059375D-01
MO Center= 9.3D-01, 5.5D-02, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -23.591226 8 C s 43 22.993988 2 C s
101 -20.971386 4 C s 161 -13.397078 6 C py
159 12.619062 6 C s 104 -9.745909 4 C pz
133 9.742723 5 C pz 162 -8.335771 6 C pz
130 7.650831 5 C s 199 -6.137507 8 C px
Vector 77 Occ=0.000000D+00 E= 2.124991D-01
MO Center= 9.4D-02, 5.8D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.864921 4 C s 159 -18.854511 6 C s
131 12.428872 5 C px 198 9.760473 8 C s
43 -7.225220 2 C s 102 7.143090 4 C px
133 7.066631 5 C pz 130 -6.421073 5 C s
162 5.948631 6 C pz 344 4.175468 16 H s
Vector 78 Occ=0.000000D+00 E= 2.153437D-01
MO Center= -7.3D-02, -2.0D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.950984 8 C s 130 -10.608306 5 C s
43 7.906593 2 C s 161 6.681728 6 C py
159 -6.408067 6 C s 160 5.064421 6 C px
285 -3.716285 11 N s 200 2.947202 8 C py
39 -2.906568 2 C s 102 2.592853 4 C px
Vector 79 Occ=0.000000D+00 E= 2.246929D-01
MO Center= 3.7D-02, -7.5D-02, -2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.032254 4 C s 43 -26.207820 2 C s
130 11.498483 5 C s 159 -10.432939 6 C s
198 -7.879190 8 C s 132 -7.271412 5 C py
161 -7.275671 6 C py 131 7.178950 5 C px
104 6.924807 4 C pz 285 -6.864894 11 N s
Vector 80 Occ=0.000000D+00 E= 2.326927D-01
MO Center= 4.1D-01, 2.2D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.389523 8 C s 43 22.363298 2 C s
130 -22.418072 5 C s 159 -13.923090 6 C s
161 12.879618 6 C py 133 -8.178497 5 C pz
131 7.612034 5 C px 344 -7.304793 16 H s
102 7.149299 4 C px 285 -5.800397 11 N s
Vector 81 Occ=0.000000D+00 E= 2.390487D-01
MO Center= 9.5D-01, -3.5D-01, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.107782 2 C s 162 -10.565728 6 C pz
101 -9.447607 4 C s 130 -8.855539 5 C s
178 8.764321 7 H s 104 -6.870979 4 C pz
102 5.450617 4 C px 126 5.051984 5 C s
131 4.355663 5 C px 132 3.946969 5 C py
Vector 82 Occ=0.000000D+00 E= 2.434824D-01
MO Center= 6.5D-01, -4.0D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.183767 4 C s 159 -15.039138 6 C s
131 8.250087 5 C px 102 7.714514 4 C px
43 6.956997 2 C s 130 -6.743983 5 C s
160 6.372744 6 C px 132 -5.808574 5 C py
162 4.843277 6 C pz 133 -3.819709 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.487814D-01
MO Center= -7.5D-01, 4.5D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.995117 2 C s 101 -17.293178 4 C s
159 10.424309 6 C s 198 -8.622110 8 C s
103 6.999553 4 C py 104 -5.481087 4 C pz
46 -5.245979 2 C pz 285 -4.584960 11 N s
334 4.498012 15 H s 132 -4.374237 5 C py
Vector 84 Occ=0.000000D+00 E= 2.595469D-01
MO Center= 1.4D-01, 1.7D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.146370 4 C s 160 14.015579 6 C px
43 -8.661946 2 C s 198 6.081956 8 C s
131 -5.190723 5 C px 199 -4.549390 8 C px
104 4.452962 4 C pz 46 3.813458 2 C pz
285 -3.269011 11 N s 373 -2.950631 19 H s
Vector 85 Occ=0.000000D+00 E= 2.624064D-01
MO Center= -5.0D-01, -4.3D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.140567 2 C s 101 -11.749535 4 C s
130 -9.806570 5 C s 198 8.525995 8 C s
104 -6.583989 4 C pz 126 -5.530359 5 C s
46 -5.205773 2 C pz 324 -5.186246 14 H s
103 -4.691247 4 C py 194 4.711626 8 C s
Vector 86 Occ=0.000000D+00 E= 2.717037D-01
MO Center= 2.6D-01, -7.3D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -32.446473 8 C s 159 31.498374 6 C s
130 27.742431 5 C s 101 -25.112414 4 C s
285 -15.056341 11 N s 161 -11.555706 6 C py
43 9.959145 2 C s 200 -6.969275 8 C py
199 -5.751045 8 C px 227 5.207418 9 O s
Vector 87 Occ=0.000000D+00 E= 2.756941D-01
MO Center= 3.0D-01, 3.9D-02, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.929811 6 C s 101 -16.794728 4 C s
160 12.437487 6 C px 131 -11.217219 5 C px
130 9.938114 5 C s 285 -8.987153 11 N s
102 -6.092332 4 C px 178 -5.397676 7 H s
132 3.199388 5 C py 288 -2.954825 11 N pz
Vector 88 Occ=0.000000D+00 E= 2.875817D-01
MO Center= -2.6D-01, -1.9D+00, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.095988 4 C s 159 -7.103511 6 C s
285 6.389549 11 N s 130 -3.311526 5 C s
200 -3.327635 8 C py 14 2.755509 1 O s
162 2.729826 6 C pz 201 -2.701317 8 C pz
199 -2.300846 8 C px 303 -2.227420 12 H s
Vector 89 Occ=0.000000D+00 E= 2.895123D-01
MO Center= -4.5D-01, 9.3D-02, 7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.161272 6 C s 131 9.535521 5 C px
101 8.304000 4 C s 130 -7.630633 5 C s
285 -6.485462 11 N s 198 6.450599 8 C s
102 5.870121 4 C px 43 5.613262 2 C s
103 4.727243 4 C py 162 4.599578 6 C pz
Vector 90 Occ=0.000000D+00 E= 2.946956D-01
MO Center= 5.3D-01, -7.7D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.973261 8 C s 285 -6.415776 11 N s
159 4.815937 6 C s 101 -4.662623 4 C s
256 -3.939790 10 O s 194 3.565197 8 C s
132 3.407326 5 C py 200 3.283795 8 C py
161 3.181955 6 C py 155 -3.024418 6 C s
Vector 91 Occ=0.000000D+00 E= 2.978421D-01
MO Center= -4.7D-01, -5.6D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.193994 4 C s 198 13.431571 8 C s
159 -11.202909 6 C s 160 9.782545 6 C px
43 -7.567069 2 C s 130 -6.585889 5 C s
103 -6.416093 4 C py 285 -4.343883 11 N s
324 -4.334470 14 H s 200 3.756317 8 C py
Vector 92 Occ=0.000000D+00 E= 3.034322D-01
MO Center= -2.6D-01, -7.8D-03, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.662379 4 C s 159 -28.580586 6 C s
43 -13.268089 2 C s 130 -9.911221 5 C s
131 8.618481 5 C px 162 7.828468 6 C pz
285 7.004400 11 N s 103 -5.861261 4 C py
39 -5.631410 2 C s 198 5.074981 8 C s
Vector 93 Occ=0.000000D+00 E= 3.063329D-01
MO Center= -4.9D-01, 2.4D-01, 3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.348422 2 C s 101 -17.878930 4 C s
198 -14.323404 8 C s 159 13.300467 6 C s
285 -9.428022 11 N s 161 -7.986291 6 C py
130 7.131994 5 C s 103 -5.830550 4 C py
314 4.623172 13 H s 160 4.444251 6 C px
Vector 94 Occ=0.000000D+00 E= 3.138753D-01
MO Center= -1.3D+00, 1.0D+00, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.739232 4 C s 159 -27.096410 6 C s
198 18.840117 8 C s 43 -13.776027 2 C s
130 -9.526571 5 C s 131 8.827364 5 C px
161 7.963036 6 C py 102 6.628058 4 C px
132 -5.590901 5 C py 104 5.140100 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.303559D-01
MO Center= 1.9D-02, -1.4D-01, -8.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.716787 4 C s 43 -15.172630 2 C s
130 8.482162 5 C s 103 -5.690026 4 C py
256 -4.892504 10 O s 324 -3.534448 14 H s
104 3.474764 4 C pz 323 -3.433011 14 H s
161 -3.297867 6 C py 343 -3.094804 16 H s
Vector 96 Occ=0.000000D+00 E= 3.311736D-01
MO Center= -1.3D+00, 6.2D-01, 1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.071472 4 C s 159 -17.122764 6 C s
43 -8.551341 2 C s 131 6.739129 5 C px
160 -6.029143 6 C px 178 5.751471 7 H s
198 5.240204 8 C s 130 -4.968117 5 C s
45 4.005336 2 C py 102 3.997911 4 C px
Vector 97 Occ=0.000000D+00 E= 3.339203D-01
MO Center= -3.9D-01, -2.2D-01, 3.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.318966 2 C s 130 -8.319450 5 C s
103 7.094352 4 C py 101 -7.043203 4 C s
198 6.439902 8 C s 314 -5.219068 13 H s
160 5.140193 6 C px 285 4.067806 11 N s
72 -3.573501 3 O s 324 3.527261 14 H s
Vector 98 Occ=0.000000D+00 E= 3.425560D-01
MO Center= -6.3D-02, -2.9D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.750950 11 N s 101 -9.234321 4 C s
43 7.188355 2 C s 14 -6.490684 1 O s
130 -6.337561 5 C s 373 -5.586053 19 H s
160 -5.079913 6 C px 303 4.658860 12 H s
353 -4.258895 17 H s 256 4.069324 10 O s
Vector 99 Occ=0.000000D+00 E= 3.505833D-01
MO Center= -5.3D-01, 9.8D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.128620 6 C s 130 23.535348 5 C s
101 -16.577506 4 C s 198 -9.024201 8 C s
102 -8.332016 4 C px 160 -7.759299 6 C px
43 -7.374306 2 C s 178 -6.908754 7 H s
285 -6.366145 11 N s 227 -6.082015 9 O s
Vector 100 Occ=0.000000D+00 E= 3.590116D-01
MO Center= -3.1D-01, -7.3D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.035532 4 C s 43 -18.142567 2 C s
130 9.747762 5 C s 162 5.435609 6 C pz
324 -5.021794 14 H s 256 -4.858228 10 O s
46 4.764275 2 C pz 178 -4.621514 7 H s
198 4.447174 8 C s 104 4.316326 4 C pz
Vector 101 Occ=0.000000D+00 E= 3.734261D-01
MO Center= -3.8D-01, 3.2D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.570610 4 C s 198 -20.766686 8 C s
130 20.200839 5 C s 43 -13.310301 2 C s
256 8.700132 10 O s 161 -6.927755 6 C py
104 6.573234 4 C pz 200 -5.879577 8 C py
132 -5.544586 5 C py 353 -5.012602 17 H s
Vector 102 Occ=0.000000D+00 E= 3.807735D-01
MO Center= -7.2D-01, 7.2D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.836030 4 C s 159 -20.845793 6 C s
43 -12.741303 2 C s 132 -10.334100 5 C py
256 7.572921 10 O s 131 6.667945 5 C px
102 6.335892 4 C px 160 -5.036052 6 C px
104 5.000018 4 C pz 334 4.710228 15 H s
Vector 103 Occ=0.000000D+00 E= 3.947235D-01
MO Center= 4.0D-01, 1.2D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.577739 4 C s 159 -11.643465 6 C s
285 9.176584 11 N s 43 -7.975808 2 C s
131 7.609805 5 C px 162 6.082667 6 C pz
102 5.562312 4 C px 198 -5.298941 8 C s
14 5.050095 1 O s 194 4.657568 8 C s
Vector 104 Occ=0.000000D+00 E= 3.983845D-01
MO Center= 2.9D-01, -7.0D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.964750 2 C s 14 9.251774 1 O s
198 -8.907336 8 C s 130 8.450431 5 C s
256 8.362443 10 O s 159 7.255907 6 C s
303 -6.012136 12 H s 103 5.500465 4 C py
102 -4.602754 4 C px 314 -4.173177 13 H s
Vector 105 Occ=0.000000D+00 E= 4.063515D-01
MO Center= 1.1D-01, -3.5D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.271123 2 C s 285 -12.314904 11 N s
131 9.608223 5 C px 159 -9.080485 6 C s
160 8.512765 6 C px 133 6.992939 5 C pz
199 -6.712393 8 C px 104 -6.570807 4 C pz
161 -6.394759 6 C py 101 6.284612 4 C s
Vector 106 Occ=0.000000D+00 E= 4.206359D-01
MO Center= -4.9D-01, 4.5D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.104771 2 C s 159 -9.569541 6 C s
14 -8.631916 1 O s 131 8.548788 5 C px
39 7.256404 2 C s 101 6.907364 4 C s
103 6.891466 4 C py 130 -6.502836 5 C s
227 6.429313 9 O s 102 6.271991 4 C px
Vector 107 Occ=0.000000D+00 E= 4.313911D-01
MO Center= 2.1D-02, 5.8D-01, -1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.251953 4 C s 159 -11.306751 6 C s
285 9.628827 11 N s 43 -9.461434 2 C s
97 7.380368 4 C s 155 -4.476035 6 C s
126 -3.845378 5 C s 39 -3.793241 2 C s
72 3.577098 3 O s 133 3.441234 5 C pz
Vector 108 Occ=0.000000D+00 E= 4.488129D-01
MO Center= -1.7D-01, 8.5D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.597975 8 C s 101 11.117570 4 C s
43 -9.092707 2 C s 159 -8.031654 6 C s
130 -7.710536 5 C s 14 7.355360 1 O s
161 6.364329 6 C py 126 5.816511 5 C s
200 4.870379 8 C py 97 4.844856 4 C s
Vector 109 Occ=0.000000D+00 E= 4.620017D-01
MO Center= -5.3D-01, 1.0D+00, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -16.270385 8 C s 101 15.342473 4 C s
161 -9.307652 6 C py 130 8.584365 5 C s
72 -8.267519 3 O s 103 -7.484951 4 C py
133 7.003402 5 C pz 323 -5.181537 14 H s
159 -5.083463 6 C s 194 -4.673973 8 C s
Vector 110 Occ=0.000000D+00 E= 4.657401D-01
MO Center= 3.3D-01, -4.7D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.488476 9 O s 256 -4.756278 10 O s
199 4.178557 8 C px 130 -4.039501 5 C s
198 3.643584 8 C s 195 3.577584 8 C px
39 -3.496937 2 C s 155 -3.183487 6 C s
363 -2.814602 18 H s 161 2.779476 6 C py
Vector 111 Occ=0.000000D+00 E= 4.769356D-01
MO Center= -3.6D-01, 5.3D-01, 1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.761277 2 C s 198 16.186563 8 C s
130 -11.243595 5 C s 155 10.067997 6 C s
14 -9.319574 1 O s 39 8.751670 2 C s
159 -8.746234 6 C s 285 -6.559082 11 N s
162 6.138595 6 C pz 102 5.846505 4 C px
Vector 112 Occ=0.000000D+00 E= 4.889581D-01
MO Center= 6.9D-01, -9.6D-02, -4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.405617 2 C s 101 -12.362376 4 C s
155 -8.633492 6 C s 14 -6.002228 1 O s
198 -5.001524 8 C s 133 -4.896445 5 C pz
39 4.671629 2 C s 159 4.606077 6 C s
126 4.333892 5 C s 303 4.143531 12 H s
Vector 113 Occ=0.000000D+00 E= 4.975460D-01
MO Center= 5.0D-01, 2.9D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.111014 8 C s 43 8.417109 2 C s
101 -8.274759 4 C s 130 -7.973161 5 C s
126 6.116123 5 C s 161 5.866317 6 C py
227 -5.229954 9 O s 353 4.243296 17 H s
14 -3.941454 1 O s 200 3.452892 8 C py
Vector 114 Occ=0.000000D+00 E= 5.119179D-01
MO Center= 3.7D-01, -4.4D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.234651 6 C s 198 12.944095 8 C s
101 12.072517 4 C s 130 -11.457362 5 C s
194 9.480730 8 C s 97 6.434550 4 C s
131 5.972792 5 C px 227 -5.855972 9 O s
43 5.389799 2 C s 102 4.997466 4 C px
center of mass
--------------
x = -0.08753558 y = -0.08857123 z = 0.10821161
moments of inertia (a.u.)
------------------
1507.031379698519 540.056442536590 412.592356391439
540.056442536590 1583.018451912985 -330.937279674087
412.592356391439 -330.937279674087 2287.441118471549
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 1.928503 1.422925 1.422925 -0.917347
1 0 1 0 0.404962 1.740175 1.740175 -3.075389
1 0 0 1 -1.289204 -2.833013 -2.833013 4.376823
2 2 0 0 -41.205237 -344.652781 -344.652781 648.100324
2 1 1 0 3.626183 139.124851 139.124851 -274.623520
2 1 0 1 3.346242 106.792455 106.792455 -210.238668
2 0 2 0 -53.016511 -316.913158 -316.913158 580.809806
2 0 1 1 -6.423569 -81.248376 -81.248376 156.073183
2 0 0 2 -47.758362 -132.234601 -132.234601 216.710839
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.447158 -0.111836 2.547253 0.000520 -0.004440 0.005526
2 C -2.990303 2.258099 1.648080 0.000828 0.004441 -0.002081
3 O -3.190152 4.076025 2.994182 -0.000304 0.002189 0.000704
4 C -2.117922 2.364387 -1.084695 -0.001662 0.004077 -0.000699
5 C 0.773641 2.111661 -1.319014 -0.001690 0.000683 0.000929
6 C 2.095965 -0.198184 -0.128602 0.000667 0.000341 -0.003770
7 H 1.760889 -0.200917 1.912853 0.000424 -0.003028 -0.000215
8 C 1.097558 -2.802276 -0.918300 0.005258 -0.000332 0.001770
9 O -1.112144 -3.265094 -1.304067 -0.001947 -0.002036 -0.002197
10 O 2.847329 -4.597939 -1.030004 -0.001803 0.003740 0.001790
11 N 4.854444 -0.176333 -0.461907 -0.001464 -0.000305 0.005081
12 H -3.240046 -1.341435 1.184420 -0.001499 -0.001551 -0.003746
13 H -2.679485 4.171013 -1.880758 0.000342 -0.001297 -0.001203
14 H -3.004457 0.859420 -2.162601 0.001612 -0.000642 0.001345
15 H 1.659130 3.753280 -0.441515 0.000806 -0.001669 0.000995
16 H 1.243609 2.178551 -3.327701 -0.000879 0.000348 0.000256
17 H 4.467891 -3.795735 -0.637680 -0.000050 -0.000840 -0.001066
18 H 5.662001 1.305935 0.442264 0.000534 0.002281 -0.002043
19 H 5.295375 0.017457 -2.322839 0.000307 -0.001962 -0.001375
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.96 |
----------------------------------------
| WALL | 0.01 | 10.98 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -551.82977214 -9.6D-04 0.00629 0.00120 0.03915 0.12792 312.3
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 1.36296 0.00629
2 Stretch 1 12 0.97749 0.00363
3 Stretch 2 3 1.20169 0.00220
4 Stretch 2 4 1.51906 0.00048
5 Stretch 4 5 1.54098 0.00039
6 Stretch 4 13 1.08616 -0.00077
7 Stretch 4 14 1.08614 -0.00093
8 Stretch 5 6 1.54289 0.00177
9 Stretch 5 15 1.09080 -0.00056
10 Stretch 5 16 1.09223 -0.00044
11 Stretch 6 7 1.09475 -0.00027
12 Stretch 6 8 1.53386 -0.00105
13 Stretch 6 11 1.47039 -0.00082
14 Stretch 8 9 1.21201 0.00266
15 Stretch 8 10 1.32807 -0.00340
16 Stretch 10 17 0.97914 -0.00064
17 Stretch 11 18 1.01331 0.00102
18 Stretch 11 19 1.01721 0.00120
19 Bend 1 2 3 120.93487 0.00079
20 Bend 1 2 4 114.85484 -0.00071
21 Bend 2 1 12 109.57520 -0.00087
22 Bend 2 4 5 112.03381 -0.00016
23 Bend 2 4 13 108.58210 0.00037
24 Bend 2 4 14 109.97064 0.00018
25 Bend 3 2 4 124.15366 -0.00008
26 Bend 4 5 6 119.09381 0.00296
27 Bend 4 5 15 108.85568 -0.00061
28 Bend 4 5 16 107.55322 -0.00090
29 Bend 5 4 13 108.47256 -0.00015
30 Bend 5 4 14 108.84448 -0.00037
31 Bend 5 6 7 109.29800 -0.00013
32 Bend 5 6 8 116.37771 0.00205
33 Bend 5 6 11 113.26803 -0.00033
34 Bend 6 5 15 105.20618 -0.00139
35 Bend 6 5 16 108.64761 -0.00078
36 Bend 6 8 9 124.03815 0.00164
37 Bend 6 8 10 114.50514 -0.00095
38 Bend 6 11 18 111.59947 0.00034
39 Bend 6 11 19 110.15974 -0.00007
40 Bend 7 6 8 102.23195 -0.00053
41 Bend 7 6 11 106.21086 0.00010
42 Bend 8 6 11 108.44140 -0.00130
43 Bend 8 10 17 106.91751 0.00082
44 Bend 9 8 10 121.37061 -0.00067
45 Bend 13 4 14 108.87654 0.00013
46 Bend 15 5 16 106.89780 0.00056
47 Bend 18 11 19 106.40012 -0.00023
48 Torsion 1 2 4 5 -87.72970 -0.00005
49 Torsion 1 2 4 13 152.49001 -0.00001
50 Torsion 1 2 4 14 33.45595 -0.00050
51 Torsion 2 4 5 6 55.17236 0.00000
52 Torsion 2 4 5 15 -65.30672 0.00026
53 Torsion 2 4 5 16 179.21456 0.00038
54 Torsion 3 2 1 12 178.40615 -0.00098
55 Torsion 3 2 4 5 89.54781 -0.00008
56 Torsion 3 2 4 13 -30.23248 -0.00004
57 Torsion 3 2 4 14 -149.26654 -0.00052
58 Torsion 4 2 1 12 -4.22036 -0.00103
59 Torsion 4 5 6 7 -60.92237 0.00024
60 Torsion 4 5 6 8 54.17896 0.00073
61 Torsion 4 5 6 11 -179.12233 0.00040
62 Torsion 5 6 8 9 -36.73961 0.00014
63 Torsion 5 6 8 10 146.60257 -0.00003
64 Torsion 5 6 11 18 63.98703 -0.00141
65 Torsion 5 6 11 19 -53.97189 -0.00129
66 Torsion 6 5 4 13 175.01673 0.00026
67 Torsion 6 5 4 14 -66.66050 0.00012
68 Torsion 6 8 10 17 -2.60975 -0.00027
69 Torsion 7 6 5 15 61.38896 0.00027
70 Torsion 7 6 5 16 175.57030 -0.00012
71 Torsion 7 6 8 9 82.27080 0.00069
72 Torsion 7 6 8 10 -94.38701 0.00052
73 Torsion 7 6 11 18 -55.98997 -0.00112
74 Torsion 7 6 11 19 -173.94890 -0.00101
75 Torsion 8 6 5 15 176.49029 0.00077
76 Torsion 8 6 5 16 -69.32838 0.00038
77 Torsion 8 6 11 18 -165.23043 -0.00001
78 Torsion 8 6 11 19 76.81064 0.00011
79 Torsion 9 8 6 11 -165.80297 0.00009
80 Torsion 9 8 10 17 -179.36613 -0.00053
81 Torsion 10 8 6 11 17.53921 -0.00008
82 Torsion 11 6 5 15 -56.81099 0.00044
83 Torsion 11 6 5 16 57.37034 0.00005
84 Torsion 13 4 5 15 54.53765 0.00052
85 Torsion 13 4 5 16 -60.94107 0.00065
86 Torsion 14 4 5 15 172.86042 0.00038
87 Torsion 14 4 5 16 57.38170 0.00050
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36462E-06
Largest S eigenvalue : 7.36462E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.36D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 308.7
Time prior to 1st pass: 308.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8286152688 -1.12D+03 5.58D-04 1.13D-02 314.3
d= 0,ls=0.0,diis 2 -551.8302775041 -1.66D-03 9.60D-05 6.12D-04 319.9
d= 0,ls=0.0,diis 3 -551.8301273529 1.50D-04 6.37D-05 2.40D-03 325.5
d= 0,ls=0.0,diis 4 -551.8303376788 -2.10D-04 9.61D-06 1.86D-05 331.1
d= 0,ls=0.0,diis 5 -551.8303390979 -1.42D-06 3.62D-06 3.87D-06 336.8
d= 0,ls=0.0,diis 6 -551.8303394513 -3.53D-07 1.39D-06 4.97D-07 342.4
Total DFT energy = -551.830339451280
One electron energy = -1880.412408512715
Coulomb energy = 832.075384361320
Exchange-Corr. energy = -71.865251705326
Nuclear repulsion energy = 568.371936405441
Numeric. integr. density = 77.999953891566
Total iterative time = 33.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020097D+01
MO Center= -1.1D+00, 1.2D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565207 4 C s 89 0.452873 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138976D+00
MO Center= 8.5D-01, -2.0D+00, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.407598 10 O s 219 0.250771 9 O s
252 0.251110 10 O s 190 0.226397 8 C s
Vector 12 Occ=2.000000D+00 E=-1.101383D+00
MO Center= -1.7D+00, 7.0D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.395554 1 O s 64 0.269502 3 O s
10 0.243571 1 O s 35 0.230415 2 C s
68 0.163628 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055901D+00
MO Center= 2.5D-01, -1.7D+00, -5.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.411678 9 O s 248 -0.309960 10 O s
223 0.295978 9 O s 252 -0.191698 10 O s
Vector 14 Occ=2.000000D+00 E=-1.022745D+00
MO Center= -1.7D+00, 1.1D+00, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.397013 3 O s 6 -0.339086 1 O s
68 0.272488 3 O s 10 -0.216204 1 O s
Vector 15 Occ=2.000000D+00 E=-9.466831D-01
MO Center= 2.1D+00, 3.3D-04, -2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.430408 11 N s 151 0.229703 6 C s
281 0.223798 11 N s 273 -0.150037 11 N s
Vector 16 Occ=2.000000D+00 E=-8.201104D-01
MO Center= 1.1D-01, 8.9D-01, -4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.308964 5 C s 93 0.272332 4 C s
277 -0.173289 11 N s
Vector 17 Occ=2.000000D+00 E=-7.438075D-01
MO Center= 4.7D-01, 1.6D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294001 6 C s 93 -0.246465 4 C s
277 -0.167962 11 N s 190 0.164136 8 C s
Vector 18 Occ=2.000000D+00 E=-6.733265D-01
MO Center= 1.0D-01, 5.0D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.296426 5 C s 190 -0.186146 8 C s
93 -0.180140 4 C s 35 -0.168391 2 C s
Vector 19 Occ=2.000000D+00 E=-6.364917D-01
MO Center= 1.1D+00, -1.8D+00, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.288391 10 O px 245 0.197466 10 O px
190 -0.189710 8 C s 253 0.187013 10 O px
Vector 20 Occ=2.000000D+00 E=-6.137239D-01
MO Center= -1.4D+00, 1.4D-01, 9.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289449 1 O py 35 0.240054 2 C s
4 0.197552 1 O py 12 0.186525 1 O py
Vector 21 Occ=2.000000D+00 E=-5.823753D-01
MO Center= 1.4D+00, -2.1D-01, -2.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.173920 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.308118D-01
MO Center= 8.2D-01, -6.2D-03, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.165112 11 N px
Vector 23 Occ=2.000000D+00 E=-5.263137D-01
MO Center= 1.2D-01, 3.9D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.151627 6 C px 278 -0.150705 11 N px
Vector 24 Occ=2.000000D+00 E=-5.039155D-01
MO Center= 7.7D-02, 2.6D-01, -3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.212146 4 C s 159 -0.195964 6 C s
124 -0.164733 5 C py
Vector 25 Occ=2.000000D+00 E=-4.892252D-01
MO Center= -3.1D-01, -9.2D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.245043 9 O px 223 -0.215285 9 O s
101 0.205045 4 C s 216 0.175060 9 O px
224 0.175275 9 O px 191 -0.158054 8 C px
219 -0.155524 9 O s
Vector 26 Occ=2.000000D+00 E=-4.846992D-01
MO Center= 1.1D+00, -4.9D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.175511 11 N pz 250 0.157227 10 O py
Vector 27 Occ=2.000000D+00 E=-4.683776D-01
MO Center= -2.2D-01, -2.0D-01, -9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.162786 10 O pz
Vector 28 Occ=2.000000D+00 E=-4.568343D-01
MO Center= -8.7D-01, 8.1D-01, 7.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.190603 3 O s 64 0.181871 3 O s
66 0.168811 3 O py
Vector 29 Occ=2.000000D+00 E=-4.463122D-01
MO Center= -4.9D-01, 9.0D-01, 3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.151476 3 O s
Vector 30 Occ=2.000000D+00 E=-4.164146D-01
MO Center= -1.7D-02, -3.7D-01, -3.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.190598 10 O py 252 -0.160970 10 O s
Vector 31 Occ=2.000000D+00 E=-4.112471D-01
MO Center= 2.1D-01, 1.4D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.165066 6 C pz
Vector 32 Occ=2.000000D+00 E=-3.985624D-01
MO Center= -3.5D-01, 3.9D-01, -1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.175316 1 O px 94 -0.169450 4 C px
123 0.160425 5 C px 11 0.158063 1 O px
Vector 33 Occ=2.000000D+00 E=-3.933134D-01
MO Center= -4.4D-02, 5.0D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.156817 2 C s 332 -0.157122 15 H s
Vector 34 Occ=2.000000D+00 E=-3.688098D-01
MO Center= -8.7D-01, 4.4D-01, 2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.229720 1 O pz 13 0.183278 1 O pz
5 0.159251 1 O pz 10 0.151100 1 O s
Vector 35 Occ=2.000000D+00 E=-3.517344D-01
MO Center= 1.9D-01, -1.7D+00, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.288233 10 O pz 222 0.284329 9 O pz
255 -0.262908 10 O pz 226 0.250168 9 O pz
130 -0.222489 5 C s 247 -0.196707 10 O pz
218 0.194062 9 O pz 198 0.187761 8 C s
Vector 36 Occ=2.000000D+00 E=-3.232190D-01
MO Center= -1.6D+00, 8.6D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.292625 1 O px 65 -0.281531 3 O px
11 0.279951 1 O px 69 -0.243989 3 O px
3 0.201059 1 O px 61 -0.192304 3 O px
Vector 37 Occ=2.000000D+00 E=-3.194020D-01
MO Center= 1.1D+00, -5.6D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.230006 9 O py 225 0.217778 9 O py
283 0.205920 11 N py 279 0.202024 11 N py
217 0.159911 9 O py
Vector 38 Occ=2.000000D+00 E=-3.013495D-01
MO Center= 7.8D-01, -7.3D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.267981 9 O py 225 0.256837 9 O py
279 -0.208436 11 N py 283 -0.202746 11 N py
217 0.186371 9 O py
Vector 39 Occ=2.000000D+00 E=-2.789930D-01
MO Center= -1.6D+00, 1.7D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.377148 4 C s 67 -0.312697 3 O pz
71 -0.284635 3 O pz 159 -0.267310 6 C s
63 -0.216484 3 O pz 66 0.204690 3 O py
70 0.182124 3 O py 43 -0.178514 2 C s
Vector 40 Occ=0.000000D+00 E=-4.652367D-02
MO Center= 1.6D+00, -2.7D-01, -4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.753460 7 H s 101 -0.609847 4 C s
162 -0.560908 6 C pz 198 -0.555362 8 C s
344 0.547508 16 H s 364 0.478860 18 H s
281 -0.470147 11 N s 43 -0.388711 2 C s
130 -0.371172 5 C s 374 0.359062 19 H s
Vector 41 Occ=0.000000D+00 E=-2.403435D-02
MO Center= 1.7D+00, -3.7D-01, -9.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.597218 6 C s 160 1.367172 6 C px
198 1.023376 8 C s 101 -0.985957 4 C s
285 -0.987245 11 N s 374 -0.898785 19 H s
161 0.777469 6 C py 43 0.720505 2 C s
344 -0.711570 16 H s 162 -0.702949 6 C pz
Vector 42 Occ=0.000000D+00 E=-1.225189D-02
MO Center= 1.1D-01, 1.1D+00, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.860804 4 C s 344 -1.481621 16 H s
314 -1.037832 13 H s 159 -0.953148 6 C s
133 -0.747690 5 C pz 364 0.751217 18 H s
178 0.628827 7 H s 354 0.482364 17 H s
324 -0.474644 14 H s 160 -0.464304 6 C px
Vector 43 Occ=0.000000D+00 E= 2.787464D-05
MO Center= 1.9D+00, 1.2D+00, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.705945 15 H s 314 1.584341 13 H s
159 -1.295829 6 C s 103 -1.158257 4 C py
374 -1.117160 19 H s 364 1.080091 18 H s
130 -0.987117 5 C s 43 -0.841833 2 C s
354 -0.796269 17 H s 133 -0.645143 5 C pz
Vector 44 Occ=0.000000D+00 E= 3.290979D-03
MO Center= 1.4D-01, -7.6D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.969290 8 C s 101 2.615221 4 C s
178 -2.368632 7 H s 162 1.541339 6 C pz
159 -1.509146 6 C s 43 1.379331 2 C s
130 -1.176975 5 C s 324 -1.156033 14 H s
354 -0.976612 17 H s 133 -0.860244 5 C pz
Vector 45 Occ=0.000000D+00 E= 4.874106D-03
MO Center= -2.6D-01, 1.1D+00, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.651519 4 C s 344 -1.434751 16 H s
130 1.108352 5 C s 374 -0.860599 19 H s
131 0.783189 5 C px 314 -0.768185 13 H s
285 -0.721019 11 N s 334 -0.701441 15 H s
178 0.620882 7 H s 364 0.551460 18 H s
Vector 46 Occ=0.000000D+00 E= 2.863579D-02
MO Center= 9.8D-01, 2.8D-01, -9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -3.802774 13 H s 101 3.707738 4 C s
159 -3.093978 6 C s 103 2.502378 4 C py
198 2.359215 8 C s 324 2.181104 14 H s
354 -2.099124 17 H s 130 -2.007835 5 C s
344 1.731827 16 H s 178 1.567055 7 H s
Vector 47 Occ=0.000000D+00 E= 2.894018D-02
MO Center= 5.1D-02, 4.5D-01, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.613505 4 C s 159 -6.617962 6 C s
198 4.500098 8 C s 130 -4.415640 5 C s
324 -2.822608 14 H s 160 2.538934 6 C px
178 2.118452 7 H s 344 1.914612 16 H s
364 -1.782665 18 H s 334 1.396196 15 H s
Vector 48 Occ=0.000000D+00 E= 3.852546D-02
MO Center= 2.0D-02, 4.0D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.937192 2 C s 101 -6.008774 4 C s
344 3.505451 16 H s 334 -3.292375 15 H s
133 2.457996 5 C pz 374 -2.333883 19 H s
304 -2.209326 12 H s 104 -2.132915 4 C pz
130 -2.057318 5 C s 162 -1.990146 6 C pz
Vector 49 Occ=0.000000D+00 E= 4.321884D-02
MO Center= 4.4D-01, 2.4D-01, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.421142 4 C s 178 4.789190 7 H s
43 -4.455815 2 C s 334 -4.349405 15 H s
314 4.254120 13 H s 103 -4.192094 4 C py
159 -3.803908 6 C s 324 -3.683608 14 H s
162 -2.821018 6 C pz 132 2.458366 5 C py
Vector 50 Occ=0.000000D+00 E= 4.927853D-02
MO Center= 2.9D-01, 2.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.119710 8 C s 161 4.773754 6 C py
130 -4.340813 5 C s 344 -3.699088 16 H s
285 -2.993470 11 N s 133 -2.571865 5 C pz
43 2.322914 2 C s 101 -2.293986 4 C s
334 2.244166 15 H s 160 2.140192 6 C px
Vector 51 Occ=0.000000D+00 E= 6.622625D-02
MO Center= 3.3D-01, 2.8D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.958968 2 C s 285 -4.121885 11 N s
160 3.479387 6 C px 314 3.108336 13 H s
131 3.051801 5 C px 159 2.880781 6 C s
344 -2.842193 16 H s 102 2.614473 4 C px
46 -2.555354 2 C pz 354 -2.260521 17 H s
Vector 52 Occ=0.000000D+00 E= 7.297018D-02
MO Center= 6.4D-01, -4.5D-01, -9.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.113956 2 C s 285 -5.059973 11 N s
160 4.448581 6 C px 101 -4.307229 4 C s
324 4.102823 14 H s 314 -2.956894 13 H s
103 2.886103 4 C py 159 2.816797 6 C s
364 -2.493009 18 H s 200 2.349049 8 C py
Vector 53 Occ=0.000000D+00 E= 7.714582D-02
MO Center= 4.5D-02, 6.5D-01, -8.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.902877 4 C s 43 -5.193633 2 C s
198 3.466832 8 C s 285 -3.223764 11 N s
324 -3.076726 14 H s 344 2.988665 16 H s
130 2.950068 5 C s 374 -2.845612 19 H s
178 -2.621058 7 H s 334 -2.355409 15 H s
Vector 54 Occ=0.000000D+00 E= 8.606296D-02
MO Center= 4.7D-02, -1.2D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.977125 8 C s 43 8.116884 2 C s
101 -7.238776 4 C s 160 6.722511 6 C px
161 5.746136 6 C py 285 -5.491022 11 N s
130 -5.356223 5 C s 200 4.361571 8 C py
131 -3.866082 5 C px 159 3.758293 6 C s
Vector 55 Occ=0.000000D+00 E= 8.953512D-02
MO Center= 1.5D-01, 7.1D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.503621 4 C s 161 -4.888933 6 C py
160 4.435776 6 C px 43 -4.244703 2 C s
104 3.378720 4 C pz 130 3.332660 5 C s
198 -3.118876 8 C s 103 -2.468842 4 C py
285 -2.251987 11 N s 314 2.099931 13 H s
Vector 56 Occ=0.000000D+00 E= 9.616505D-02
MO Center= 4.8D-02, 4.0D-01, 6.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.086762 6 C px 131 -2.760115 5 C px
159 2.728762 6 C s 43 -2.461714 2 C s
334 2.342570 15 H s 46 2.132534 2 C pz
101 -1.892670 4 C s 364 -1.831126 18 H s
103 -1.820779 4 C py 130 1.692202 5 C s
Vector 57 Occ=0.000000D+00 E= 9.981444D-02
MO Center= 4.3D-01, -7.8D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.267410 4 C s 198 13.200623 8 C s
159 -11.254997 6 C s 130 -8.003796 5 C s
131 5.013898 5 C px 178 -4.102785 7 H s
200 3.545706 8 C py 162 3.424081 6 C pz
102 3.280353 4 C px 285 3.273317 11 N s
Vector 58 Occ=0.000000D+00 E= 1.016877D-01
MO Center= -2.2D-01, 1.9D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.440439 2 C s 101 -8.611312 4 C s
159 5.490293 6 C s 162 -3.790943 6 C pz
46 -3.273390 2 C pz 104 -2.909357 4 C pz
285 -2.739540 11 N s 314 -2.603738 13 H s
198 -2.560283 8 C s 44 2.125656 2 C px
Vector 59 Occ=0.000000D+00 E= 1.044126D-01
MO Center= 3.4D-01, 1.1D+00, -5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.976832 5 C s 159 6.060280 6 C s
198 -5.251921 8 C s 334 -4.322418 15 H s
344 -3.614638 16 H s 199 -3.229900 8 C px
131 3.180782 5 C px 101 2.969682 4 C s
43 2.788262 2 C s 161 -2.520625 6 C py
Vector 60 Occ=0.000000D+00 E= 1.108662D-01
MO Center= 6.0D-01, 4.9D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.316913 4 C s 159 -12.252550 6 C s
43 -10.725202 2 C s 178 6.250711 7 H s
198 4.176806 8 C s 344 -4.174161 16 H s
130 -3.714621 5 C s 199 3.295722 8 C px
162 -3.045748 6 C pz 46 2.721771 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.184128D-01
MO Center= -4.5D-01, 4.6D-01, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.704480 8 C s 130 -8.180211 5 C s
161 7.219281 6 C py 159 -6.725530 6 C s
101 5.415411 4 C s 103 -5.288507 4 C py
133 -4.943982 5 C pz 104 4.487518 4 C pz
314 4.232355 13 H s 132 3.532371 5 C py
Vector 62 Occ=0.000000D+00 E= 1.236034D-01
MO Center= -1.5D-01, 3.7D-01, -5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.317033 4 C s 159 -16.866139 6 C s
131 8.949954 5 C px 130 -6.399713 5 C s
43 -4.261623 2 C s 102 3.532233 4 C px
200 3.255100 8 C py 285 3.034350 11 N s
132 -2.938917 5 C py 354 2.777528 17 H s
Vector 63 Occ=0.000000D+00 E= 1.327961D-01
MO Center= 7.9D-01, 8.3D-02, -2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.409847 8 C s 159 -14.656324 6 C s
43 -11.834209 2 C s 130 -11.810624 5 C s
101 10.517940 4 C s 161 8.798832 6 C py
178 7.132038 7 H s 334 -6.442344 15 H s
132 5.258709 5 C py 162 -4.415322 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.348094D-01
MO Center= 6.5D-01, 2.7D-01, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 6.558249 14 H s 103 6.172789 4 C py
101 -5.874998 4 C s 314 -4.611282 13 H s
199 3.220406 8 C px 130 -2.748763 5 C s
131 -2.563860 5 C px 104 2.194889 4 C pz
344 2.132207 16 H s 287 2.025430 11 N py
Vector 65 Occ=0.000000D+00 E= 1.371939D-01
MO Center= 4.0D-01, 5.5D-01, -6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.176300 8 C s 159 10.521294 6 C s
130 8.533881 5 C s 161 -7.157209 6 C py
344 5.665136 16 H s 314 -5.628380 13 H s
101 -5.419237 4 C s 160 5.213817 6 C px
103 5.066807 4 C py 133 4.873399 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.427145D-01
MO Center= -8.0D-01, 2.4D-01, -7.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.600782 4 C s 159 -13.548922 6 C s
324 -8.978436 14 H s 43 -8.072390 2 C s
133 6.436223 5 C pz 344 5.549696 16 H s
160 5.511893 6 C px 178 4.960840 7 H s
103 -4.930284 4 C py 199 -3.940690 8 C px
Vector 67 Occ=0.000000D+00 E= 1.450018D-01
MO Center= -5.2D-01, 4.0D-01, 1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.150094 6 C s 130 11.121010 5 C s
101 -10.730836 4 C s 43 -9.110689 2 C s
131 -7.382116 5 C px 198 -5.746699 8 C s
104 5.341850 4 C pz 102 -5.043518 4 C px
304 -4.707315 12 H s 46 4.597956 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.488090D-01
MO Center= 1.1D+00, 1.3D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.126180 4 C s 198 11.008894 8 C s
159 -10.628171 6 C s 43 -9.497682 2 C s
162 8.000703 6 C pz 178 -7.709244 7 H s
133 -4.420566 5 C pz 104 4.067883 4 C pz
161 3.859217 6 C py 344 -3.542653 16 H s
Vector 69 Occ=0.000000D+00 E= 1.551242D-01
MO Center= -6.9D-01, 1.7D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.973135 5 C s 43 -17.528968 2 C s
198 -16.200602 8 C s 159 12.789462 6 C s
161 -8.032868 6 C py 102 -7.259033 4 C px
324 -6.373397 14 H s 103 -5.319333 4 C py
46 4.780665 2 C pz 304 4.762898 12 H s
Vector 70 Occ=0.000000D+00 E= 1.593339D-01
MO Center= 1.8D-01, 3.9D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.368221 4 C s 159 -13.229764 6 C s
198 -11.447487 8 C s 102 10.201530 4 C px
131 8.104908 5 C px 132 -7.814855 5 C py
161 -6.278402 6 C py 200 -4.698207 8 C py
314 4.652204 13 H s 43 3.225070 2 C s
Vector 71 Occ=0.000000D+00 E= 1.623112D-01
MO Center= 1.4D-01, 8.9D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.159152 2 C s 101 -16.495240 4 C s
104 -9.782105 4 C pz 161 -7.429579 6 C py
198 -7.128156 8 C s 46 -6.955230 2 C pz
334 -6.785009 15 H s 133 6.303135 5 C pz
103 -5.854002 4 C py 132 5.513778 5 C py
Vector 72 Occ=0.000000D+00 E= 1.655559D-01
MO Center= 1.4D+00, 8.4D-01, 7.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.435832 2 C s 101 -11.392522 4 C s
334 7.457697 15 H s 198 -4.844680 8 C s
159 4.656708 6 C s 160 4.394264 6 C px
344 -4.077282 16 H s 285 -3.906886 11 N s
132 -3.777053 5 C py 133 -3.197639 5 C pz
Vector 73 Occ=0.000000D+00 E= 1.796825D-01
MO Center= 1.0D+00, -1.4D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.862440 8 C s 285 -6.079815 11 N s
161 3.467525 6 C py 288 3.329185 11 N pz
364 -3.273122 18 H s 101 -3.231910 4 C s
344 -3.229803 16 H s 155 2.874129 6 C s
374 2.844948 19 H s 286 2.426144 11 N px
Vector 74 Occ=0.000000D+00 E= 1.917370D-01
MO Center= 4.0D-01, 9.6D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.086827 4 C s 159 -21.589677 6 C s
131 14.060275 5 C px 130 -9.237621 5 C s
102 8.668152 4 C px 43 6.532810 2 C s
132 -5.821230 5 C py 198 5.391397 8 C s
103 4.492363 4 C py 285 -4.379679 11 N s
Vector 75 Occ=0.000000D+00 E= 1.967646D-01
MO Center= -3.4D-01, 2.0D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.990298 4 C s 198 18.442427 8 C s
43 -13.853170 2 C s 159 -11.611324 6 C s
104 7.882894 4 C pz 130 -6.592480 5 C s
200 5.009520 8 C py 161 4.885455 6 C py
162 4.817307 6 C pz 160 4.052606 6 C px
Vector 76 Occ=0.000000D+00 E= 2.057920D-01
MO Center= 9.8D-01, -4.2D-02, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.417383 8 C s 43 -19.671958 2 C s
101 18.362781 4 C s 161 13.261009 6 C py
159 -12.277303 6 C s 133 -9.328031 5 C pz
104 8.235168 4 C pz 162 7.728190 6 C pz
130 -7.376079 5 C s 199 6.452947 8 C px
Vector 77 Occ=0.000000D+00 E= 2.127686D-01
MO Center= 1.1D-01, 5.5D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.123857 4 C s 159 -17.819009 6 C s
131 11.828124 5 C px 43 -7.981373 2 C s
198 7.747652 8 C s 133 7.422329 5 C pz
102 6.705876 4 C px 162 6.000599 6 C pz
344 4.437572 16 H s 130 -4.331271 5 C s
Vector 78 Occ=0.000000D+00 E= 2.158660D-01
MO Center= -1.3D-01, -2.5D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.235183 8 C s 130 -8.430778 5 C s
43 6.858369 2 C s 161 5.495738 6 C py
160 5.252582 6 C px 159 -4.728210 6 C s
285 -3.868065 11 N s 39 -2.895858 2 C s
199 2.478489 8 C px 104 -2.391844 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.247805D-01
MO Center= 5.5D-02, -1.7D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.608499 4 C s 43 -23.167938 2 C s
130 10.885648 5 C s 159 -10.212886 6 C s
132 -6.982361 5 C py 161 -6.896545 6 C py
285 -6.921704 11 N s 131 6.805225 5 C px
198 -6.749003 8 C s 104 6.381319 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.322787D-01
MO Center= 6.1D-01, -3.2D-02, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.581441 8 C s 130 -21.960882 5 C s
43 19.804938 2 C s 161 13.597568 6 C py
159 -12.733517 6 C s 133 -7.599623 5 C pz
344 -6.390968 16 H s 131 6.173550 5 C px
102 5.831768 4 C px 200 5.584953 8 C py
Vector 81 Occ=0.000000D+00 E= 2.395009D-01
MO Center= 8.6D-01, -2.5D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.333661 2 C s 130 -11.367977 5 C s
101 -10.492407 4 C s 162 -9.622071 6 C pz
178 7.931373 7 H s 104 -7.714043 4 C pz
102 6.740893 4 C px 131 5.649130 5 C px
126 5.419314 5 C s 46 -5.015609 2 C pz
Vector 82 Occ=0.000000D+00 E= 2.432321D-01
MO Center= 5.6D-01, -2.9D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.632446 4 C s 159 -13.225540 6 C s
43 9.939874 2 C s 102 7.290966 4 C px
131 7.267763 5 C px 160 6.924752 6 C px
130 -6.723720 5 C s 162 6.123149 6 C pz
132 -6.058847 5 C py 133 -5.185041 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.506389D-01
MO Center= -8.5D-01, 5.8D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.795160 2 C s 101 -18.995086 4 C s
159 12.035321 6 C s 103 7.992697 4 C py
104 -5.623667 4 C pz 198 -5.472884 8 C s
46 -5.127148 2 C pz 314 -5.045555 13 H s
285 -4.942011 11 N s 133 -4.713965 5 C pz
Vector 84 Occ=0.000000D+00 E= 2.609510D-01
MO Center= 2.2D-01, 2.1D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.544506 4 C s 43 -13.660324 2 C s
160 13.650068 6 C px 198 6.222345 8 C s
104 6.045616 4 C pz 131 -5.774001 5 C px
46 4.871617 2 C pz 199 -4.011714 8 C px
303 -3.192721 12 H s 103 3.125756 4 C py
Vector 85 Occ=0.000000D+00 E= 2.637477D-01
MO Center= -5.5D-01, -4.7D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.446688 2 C s 198 10.526073 8 C s
130 -9.764057 5 C s 101 -8.930636 4 C s
104 -5.697024 4 C pz 126 -5.444141 5 C s
324 -5.134889 14 H s 160 4.533745 6 C px
46 -4.149563 2 C pz 194 4.163675 8 C s
Vector 86 Occ=0.000000D+00 E= 2.718383D-01
MO Center= 1.8D-01, -7.4D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.433602 8 C s 159 -28.890612 6 C s
130 -26.627783 5 C s 101 20.486389 4 C s
285 13.998919 11 N s 161 11.773771 6 C py
43 -7.990631 2 C s 200 6.831389 8 C py
199 5.643530 8 C px 227 -5.384839 9 O s
Vector 87 Occ=0.000000D+00 E= 2.761228D-01
MO Center= 2.4D-01, 1.9D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.675829 6 C s 101 -18.645782 4 C s
160 12.491251 6 C px 130 11.804725 5 C s
131 -11.492784 5 C px 285 -9.902228 11 N s
102 -6.469923 4 C px 178 -5.298731 7 H s
132 3.450914 5 C py 103 -3.301346 4 C py
Vector 88 Occ=0.000000D+00 E= 2.874075D-01
MO Center= 5.2D-02, -2.4D+00, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.837308 11 N s 200 -4.628633 8 C py
198 -4.120707 8 C s 159 -3.788746 6 C s
101 3.664670 4 C s 201 -2.981991 8 C pz
14 2.709449 1 O s 43 -2.261510 2 C s
303 -2.076999 12 H s 353 -2.034602 17 H s
Vector 89 Occ=0.000000D+00 E= 2.911284D-01
MO Center= -7.1D-01, 5.7D-01, 8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.590732 6 C s 131 9.232732 5 C px
130 -7.291268 5 C s 101 7.135615 4 C s
103 5.928533 4 C py 102 5.388476 4 C px
43 5.294164 2 C s 198 5.127675 8 C s
162 5.095883 6 C pz 132 -4.729474 5 C py
Vector 90 Occ=0.000000D+00 E= 2.951142D-01
MO Center= 5.5D-01, -9.0D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -5.977822 11 N s 159 5.721377 6 C s
198 5.484758 8 C s 101 -4.958913 4 C s
194 3.686377 8 C s 256 -3.638451 10 O s
132 3.188647 5 C py 199 3.111712 8 C px
155 -3.050416 6 C s 161 2.947657 6 C py
Vector 91 Occ=0.000000D+00 E= 2.967335D-01
MO Center= -6.9D-01, -4.8D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.942992 4 C s 198 18.416160 8 C s
159 -16.668808 6 C s 130 -10.225697 5 C s
43 -10.149332 2 C s 160 9.015565 6 C px
161 5.739515 6 C py 103 -4.592294 4 C py
200 4.594515 8 C py 324 -3.637613 14 H s
Vector 92 Occ=0.000000D+00 E= 3.037458D-01
MO Center= -1.8D-01, -6.9D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.184981 4 C s 159 -34.646024 6 C s
43 -19.510028 2 C s 130 -12.230686 5 C s
198 10.745083 8 C s 285 9.350859 11 N s
131 8.742327 5 C px 162 8.471621 6 C pz
46 5.485756 2 C pz 39 -5.218613 2 C s
Vector 93 Occ=0.000000D+00 E= 3.061866D-01
MO Center= -4.1D-01, 2.9D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.046196 2 C s 198 -12.690093 8 C s
101 -11.460935 4 C s 161 -8.823108 6 C py
285 -8.120751 11 N s 159 7.987734 6 C s
103 -7.673561 4 C py 160 5.458054 6 C px
314 5.353269 13 H s 130 4.264258 5 C s
Vector 94 Occ=0.000000D+00 E= 3.141004D-01
MO Center= -1.3D+00, 8.8D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.539069 4 C s 159 -24.306647 6 C s
198 16.072561 8 C s 43 -10.205055 2 C s
131 8.285220 5 C px 130 -7.058765 5 C s
102 6.957194 4 C px 161 6.785064 6 C py
132 -5.455520 5 C py 104 4.722770 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.305191D-01
MO Center= -1.0D-01, 6.8D-02, -8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.503944 4 C s 43 -18.684182 2 C s
103 -8.949103 4 C py 130 8.708501 5 C s
159 -6.993207 6 C s 324 -5.029910 14 H s
314 4.390313 13 H s 256 -4.289180 10 O s
161 -4.203455 6 C py 334 -4.039671 15 H s
Vector 96 Occ=0.000000D+00 E= 3.331665D-01
MO Center= -1.2D+00, 5.9D-01, 8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.193767 6 C s 101 -12.385336 4 C s
130 6.558137 5 C s 131 -5.624287 5 C px
198 -5.351365 8 C s 160 4.905455 6 C px
178 -4.486700 7 H s 126 4.144144 5 C s
102 -4.123494 4 C px 46 3.613193 2 C pz
Vector 97 Occ=0.000000D+00 E= 3.342793D-01
MO Center= -3.6D-01, -4.6D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.174211 11 N s 178 -4.793152 7 H s
198 4.627111 8 C s 43 4.548792 2 C s
103 4.381796 4 C py 160 4.130607 6 C px
314 -3.883847 13 H s 159 3.524623 6 C s
373 -3.425728 19 H s 227 -2.865153 9 O s
Vector 98 Occ=0.000000D+00 E= 3.430301D-01
MO Center= -1.8D-01, -1.7D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.793926 11 N s 130 -7.230119 5 C s
101 -7.180666 4 C s 14 -7.091245 1 O s
43 6.961214 2 C s 373 -5.319763 19 H s
303 5.045034 12 H s 160 -4.819655 6 C px
353 -4.451206 17 H s 256 4.363527 10 O s
Vector 99 Occ=0.000000D+00 E= 3.512126D-01
MO Center= -4.7D-01, 2.5D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.344797 6 C s 130 24.942404 5 C s
43 -12.010046 2 C s 101 -10.427273 4 C s
198 -8.723621 8 C s 102 -8.390440 4 C px
160 -8.064186 6 C px 178 -7.206894 7 H s
227 -6.448534 9 O s 177 -5.731156 7 H s
Vector 100 Occ=0.000000D+00 E= 3.614048D-01
MO Center= -5.4D-01, -4.3D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.585323 4 C s 43 -18.965255 2 C s
130 8.960596 5 C s 103 -5.612675 4 C py
324 -5.491641 14 H s 46 4.956706 2 C pz
323 -4.956423 14 H s 162 4.826950 6 C pz
72 4.746145 3 O s 198 4.607586 8 C s
Vector 101 Occ=0.000000D+00 E= 3.745094D-01
MO Center= -3.0D-01, 1.1D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.559504 4 C s 198 -22.442174 8 C s
130 18.487892 5 C s 43 -12.350926 2 C s
256 10.023407 10 O s 132 -7.169469 5 C py
200 -6.764930 8 C py 104 6.649649 4 C pz
161 -6.621039 6 C py 159 -5.802986 6 C s
Vector 102 Occ=0.000000D+00 E= 3.840413D-01
MO Center= -7.2D-01, 8.3D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.440110 6 C s 101 16.063238 4 C s
43 -10.385428 2 C s 132 -8.713611 5 C py
256 5.934247 10 O s 334 5.398695 15 H s
130 -4.756863 5 C s 161 4.659799 6 C py
133 -4.620504 5 C pz 102 4.223816 4 C px
Vector 103 Occ=0.000000D+00 E= 3.948594D-01
MO Center= 2.8D-01, 2.2D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.073035 4 C s 159 -15.164199 6 C s
131 9.080998 5 C px 285 7.112231 11 N s
102 6.786375 4 C px 162 6.187626 6 C pz
43 -6.131695 2 C s 194 4.703856 8 C s
199 4.246381 8 C px 198 -4.106041 8 C s
Vector 104 Occ=0.000000D+00 E= 3.989395D-01
MO Center= 3.2D-01, -9.1D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.505909 1 O s 43 -9.351610 2 C s
256 8.773380 10 O s 198 -8.389539 8 C s
130 7.216081 5 C s 303 -6.214673 12 H s
103 5.321116 4 C py 199 -4.422059 8 C px
314 -4.277101 13 H s 159 4.150484 6 C s
Vector 105 Occ=0.000000D+00 E= 4.079672D-01
MO Center= 7.1D-02, -3.4D-01, -7.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.332229 2 C s 285 -12.950259 11 N s
160 8.928672 6 C px 14 -8.765194 1 O s
131 8.304505 5 C px 130 -7.427595 5 C s
104 -7.041402 4 C pz 159 -7.019542 6 C s
199 -6.837413 8 C px 133 6.154429 5 C pz
Vector 106 Occ=0.000000D+00 E= 4.219066D-01
MO Center= -4.9D-01, 5.5D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.519686 2 C s 159 -8.374221 6 C s
131 8.252571 5 C px 103 7.538188 4 C py
14 -7.373230 1 O s 39 7.346030 2 C s
101 7.206036 4 C s 227 6.763399 9 O s
72 -6.386339 3 O s 102 5.706935 4 C px
Vector 107 Occ=0.000000D+00 E= 4.324898D-01
MO Center= -4.9D-02, 5.6D-01, -2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.949372 4 C s 159 -12.670409 6 C s
285 9.905253 11 N s 43 -9.363219 2 C s
97 7.498850 4 C s 155 -4.457978 6 C s
39 -3.893798 2 C s 227 3.842698 9 O s
133 3.757313 5 C pz 126 -3.556044 5 C s
Vector 108 Occ=0.000000D+00 E= 4.464115D-01
MO Center= -8.8D-02, 7.8D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.866901 8 C s 43 -10.636433 2 C s
101 10.025614 4 C s 14 7.921961 1 O s
159 -7.490422 6 C s 130 -7.073641 5 C s
161 6.711783 6 C py 126 6.149330 5 C s
200 5.026247 8 C py 97 4.293526 4 C s
Vector 109 Occ=0.000000D+00 E= 4.633811D-01
MO Center= -4.9D-01, 8.9D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.241994 8 C s 101 -14.753482 4 C s
130 -9.562724 5 C s 161 9.504837 6 C py
72 7.765287 3 O s 103 7.309000 4 C py
133 -7.075740 5 C pz 323 5.138123 14 H s
155 4.761495 6 C s 194 4.630314 8 C s
Vector 110 Occ=0.000000D+00 E= 4.663923D-01
MO Center= 4.3D-01, -3.6D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.757027 8 C s 227 6.511006 9 O s
130 -6.333459 5 C s 256 -5.489995 10 O s
199 4.553914 8 C px 161 3.970649 6 C py
195 3.411915 8 C px 103 -3.182755 4 C py
43 2.738396 2 C s 194 2.678616 8 C s
Vector 111 Occ=0.000000D+00 E= 4.779902D-01
MO Center= -6.6D-01, 5.6D-01, 2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.703192 2 C s 198 15.200989 8 C s
130 -11.009271 5 C s 14 -10.487191 1 O s
39 9.867781 2 C s 155 9.443584 6 C s
159 -8.062204 6 C s 72 -6.349042 3 O s
102 5.880702 4 C px 285 -5.792097 11 N s
Vector 112 Occ=0.000000D+00 E= 4.886485D-01
MO Center= 7.6D-01, -4.0D-02, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.016670 2 C s 101 -11.850132 4 C s
155 -10.042791 6 C s 14 -5.604829 1 O s
126 5.181143 5 C s 285 4.913406 11 N s
133 -4.804396 5 C pz 194 4.387948 8 C s
159 4.294349 6 C s 303 4.054063 12 H s
Vector 113 Occ=0.000000D+00 E= 4.962572D-01
MO Center= 4.0D-01, 2.6D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.599395 8 C s 130 -7.503071 5 C s
101 -6.343708 4 C s 43 6.209364 2 C s
126 6.014232 5 C s 227 -5.439182 9 O s
161 5.228951 6 C py 353 4.172107 17 H s
200 3.501271 8 C py 14 -2.860819 1 O s
Vector 114 Occ=0.000000D+00 E= 5.118737D-01
MO Center= 3.9D-01, -4.3D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -12.306353 8 C s 159 12.170414 6 C s
101 -10.668165 4 C s 130 10.234505 5 C s
194 -9.407777 8 C s 97 -6.046409 4 C s
131 -5.492070 5 C px 227 5.469741 9 O s
43 -4.821458 2 C s 102 -4.707515 4 C px
center of mass
--------------
x = -0.09974160 y = -0.09182974 z = 0.11167472
moments of inertia (a.u.)
------------------
1480.965782112291 518.095516705976 404.835600384704
518.095516705976 1561.233544601116 -314.072935305159
404.835600384704 -314.072935305159 2253.799473359992
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.005217 1.879405 1.879405 -1.753592
1 0 1 0 0.357330 1.830215 1.830215 -3.303100
1 0 0 1 -1.317089 -2.967777 -2.967777 4.618465
2 2 0 0 -41.357803 -340.894061 -340.894061 640.430319
2 1 1 0 3.615341 133.428165 133.428165 -263.240988
2 1 0 1 3.411397 104.907888 104.907888 -206.404380
2 0 2 0 -52.736609 -312.190953 -312.190953 571.645297
2 0 1 1 -6.222299 -76.865102 -76.865102 147.507906
2 0 0 2 -47.686019 -130.509903 -130.509903 213.333787
Line search:
step= 1.00 grad=-1.1D-03 hess= 5.3D-04 energy= -551.830339 mode=accept
new step= 1.00 predicted energy= -551.830339
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.79727580 -0.08616787 1.33066879
2 C 6.0000 -1.57518820 1.16557410 0.86398781
3 O 8.0000 -1.69021351 2.12132476 1.58058184
4 C 6.0000 -1.11610073 1.24645313 -0.58160997
5 C 6.0000 0.41712115 1.13051183 -0.71105199
6 C 6.0000 1.10989262 -0.08933529 -0.07125835
7 H 1.0000 0.92822928 -0.07547673 1.01040435
8 C 6.0000 0.55205720 -1.46420927 -0.46746764
9 O 8.0000 -0.62282873 -1.69414713 -0.64853378
10 O 8.0000 1.45891242 -2.43445931 -0.53522757
11 N 7.0000 2.56896808 -0.08908961 -0.24709645
12 H 1.0000 -1.65355770 -0.74839505 0.62559619
13 H 1.0000 -1.42395698 2.20969100 -0.98312095
14 H 1.0000 -1.57495012 0.44771428 -1.15896063
15 H 1.0000 0.87991917 2.00744404 -0.25100364
16 H 1.0000 0.67368536 1.16213319 -1.77436099
17 H 1.0000 2.32465659 -2.01174235 -0.33498011
18 H 1.0000 3.00605656 0.67694188 0.25368023
19 H 1.0000 2.81373309 0.02102080 -1.22910584
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.3719364054
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.7535919175 -3.3031004276 4.6184654480
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36462E-06
Largest S eigenvalue : 7.36462E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.36D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 342.6
Time prior to 1st pass: 342.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8303394876 -1.12D+03 1.12D-06 7.20D-08 348.2
d= 0,ls=0.0,diis 2 -551.8303394703 1.73D-08 2.20D-06 2.69D-07 353.8
Total DFT energy = -551.830339470344
One electron energy = -1880.412121899426
Coulomb energy = 832.074977683315
Exchange-Corr. energy = -71.865131659675
Nuclear repulsion energy = 568.371936405441
Numeric. integr. density = 77.999953891993
Total iterative time = 11.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020097D+01
MO Center= -1.1D+00, 1.2D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565207 4 C s 89 0.452873 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138964D+00
MO Center= 8.5D-01, -2.0D+00, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.407575 10 O s 219 0.250786 9 O s
252 0.251096 10 O s 190 0.226410 8 C s
Vector 12 Occ=2.000000D+00 E=-1.101369D+00
MO Center= -1.7D+00, 7.0D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.395364 1 O s 64 0.269739 3 O s
10 0.243456 1 O s 35 0.230448 2 C s
68 0.163788 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055890D+00
MO Center= 2.5D-01, -1.7D+00, -5.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.411656 9 O s 248 -0.309972 10 O s
223 0.295965 9 O s 252 -0.191707 10 O s
Vector 14 Occ=2.000000D+00 E=-1.022757D+00
MO Center= -1.7D+00, 1.1D+00, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.396888 3 O s 6 -0.339286 1 O s
68 0.272412 3 O s 10 -0.216331 1 O s
Vector 15 Occ=2.000000D+00 E=-9.466924D-01
MO Center= 2.1D+00, 3.2D-04, -2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.430413 11 N s 151 0.229701 6 C s
281 0.223800 11 N s 273 -0.150039 11 N s
Vector 16 Occ=2.000000D+00 E=-8.201124D-01
MO Center= 1.1D-01, 8.9D-01, -4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.308973 5 C s 93 0.272318 4 C s
277 -0.173293 11 N s
Vector 17 Occ=2.000000D+00 E=-7.438099D-01
MO Center= 4.7D-01, 1.6D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294004 6 C s 93 -0.246473 4 C s
277 -0.167954 11 N s 190 0.164132 8 C s
Vector 18 Occ=2.000000D+00 E=-6.733252D-01
MO Center= 1.0D-01, 5.0D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.296434 5 C s 190 -0.186122 8 C s
93 -0.180172 4 C s 35 -0.168381 2 C s
Vector 19 Occ=2.000000D+00 E=-6.364803D-01
MO Center= 1.1D+00, -1.8D+00, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.288397 10 O px 245 0.197470 10 O px
190 -0.189753 8 C s 253 0.187019 10 O px
Vector 20 Occ=2.000000D+00 E=-6.136982D-01
MO Center= -1.4D+00, 1.4D-01, 9.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289422 1 O py 35 0.240111 2 C s
4 0.197533 1 O py 12 0.186511 1 O py
Vector 21 Occ=2.000000D+00 E=-5.823786D-01
MO Center= 1.4D+00, -2.1D-01, -2.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.173936 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.308130D-01
MO Center= 8.2D-01, -6.9D-03, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.165241 11 N px
Vector 23 Occ=2.000000D+00 E=-5.263124D-01
MO Center= 1.2D-01, 3.9D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.151558 6 C px 278 -0.150593 11 N px
Vector 24 Occ=2.000000D+00 E=-5.039164D-01
MO Center= 7.7D-02, 2.6D-01, -3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.212069 4 C s 159 -0.195920 6 C s
124 -0.164745 5 C py
Vector 25 Occ=2.000000D+00 E=-4.892170D-01
MO Center= -3.1D-01, -9.2D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.244970 9 O px 223 -0.215267 9 O s
101 0.205228 4 C s 216 0.175008 9 O px
224 0.175214 9 O px 191 -0.157963 8 C px
219 -0.155509 9 O s
Vector 26 Occ=2.000000D+00 E=-4.846970D-01
MO Center= 1.0D+00, -4.9D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.175451 11 N pz 250 0.157271 10 O py
Vector 27 Occ=2.000000D+00 E=-4.683721D-01
MO Center= -2.2D-01, -2.0D-01, -9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.162758 10 O pz
Vector 28 Occ=2.000000D+00 E=-4.568517D-01
MO Center= -8.7D-01, 8.2D-01, 7.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.190751 3 O s 64 0.181975 3 O s
66 0.169061 3 O py
Vector 29 Occ=2.000000D+00 E=-4.463218D-01
MO Center= -4.9D-01, 9.0D-01, 3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.151186 3 O s
Vector 30 Occ=2.000000D+00 E=-4.164097D-01
MO Center= -1.8D-02, -3.7D-01, -3.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.190553 10 O py 252 -0.160962 10 O s
Vector 31 Occ=2.000000D+00 E=-4.112458D-01
MO Center= 2.1D-01, 1.4D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.165064 6 C pz
Vector 32 Occ=2.000000D+00 E=-3.985567D-01
MO Center= -3.5D-01, 3.9D-01, -1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.175247 1 O px 94 -0.169469 4 C px
123 0.160448 5 C px 11 0.158002 1 O px
Vector 33 Occ=2.000000D+00 E=-3.933166D-01
MO Center= -4.4D-02, 5.0D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.156825 2 C s 332 -0.157127 15 H s
Vector 34 Occ=2.000000D+00 E=-3.687976D-01
MO Center= -8.7D-01, 4.4D-01, 2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.229740 1 O pz 13 0.183300 1 O pz
5 0.159265 1 O pz 10 0.151140 1 O s
Vector 35 Occ=2.000000D+00 E=-3.517183D-01
MO Center= 1.9D-01, -1.7D+00, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.288226 10 O pz 222 0.284302 9 O pz
255 -0.262906 10 O pz 226 0.250144 9 O pz
130 -0.222491 5 C s 247 -0.196702 10 O pz
218 0.194043 9 O pz 198 0.187755 8 C s
Vector 36 Occ=2.000000D+00 E=-3.232243D-01
MO Center= -1.6D+00, 8.6D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.292657 1 O px 65 -0.281484 3 O px
11 0.279983 1 O px 69 -0.243942 3 O px
3 0.201079 1 O px 61 -0.192273 3 O px
Vector 37 Occ=2.000000D+00 E=-3.194020D-01
MO Center= 1.1D+00, -5.6D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.229823 9 O py 225 0.217608 9 O py
283 0.206031 11 N py 279 0.202139 11 N py
217 0.159785 9 O py
Vector 38 Occ=2.000000D+00 E=-3.013485D-01
MO Center= 7.8D-01, -7.3D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.268100 9 O py 225 0.256951 9 O py
279 -0.208341 11 N py 283 -0.202649 11 N py
217 0.186453 9 O py
Vector 39 Occ=2.000000D+00 E=-2.790336D-01
MO Center= -1.6D+00, 1.7D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.377103 4 C s 67 -0.312686 3 O pz
71 -0.284611 3 O pz 159 -0.267282 6 C s
63 -0.216478 3 O pz 66 0.204664 3 O py
70 0.182097 3 O py 43 -0.178484 2 C s
Vector 40 Occ=0.000000D+00 E=-4.652334D-02
MO Center= 1.6D+00, -2.7D-01, -4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.753432 7 H s 101 -0.609754 4 C s
162 -0.560863 6 C pz 198 -0.555428 8 C s
344 0.547553 16 H s 364 0.478933 18 H s
281 -0.470193 11 N s 43 -0.388761 2 C s
130 -0.371223 5 C s 374 0.359118 19 H s
Vector 41 Occ=0.000000D+00 E=-2.403361D-02
MO Center= 1.7D+00, -3.7D-01, -9.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.597192 6 C s 160 1.367135 6 C px
198 1.023271 8 C s 101 -0.986055 4 C s
285 -0.987284 11 N s 374 -0.898775 19 H s
161 0.777491 6 C py 43 0.720393 2 C s
344 -0.711504 16 H s 162 -0.703085 6 C pz
Vector 42 Occ=0.000000D+00 E=-1.225308D-02
MO Center= 1.1D-01, 1.1D+00, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.860498 4 C s 344 -1.481537 16 H s
314 -1.037800 13 H s 159 -0.952983 6 C s
133 -0.747646 5 C pz 364 0.751244 18 H s
178 0.628775 7 H s 354 0.482351 17 H s
324 -0.474566 14 H s 160 -0.464408 6 C px
Vector 43 Occ=0.000000D+00 E= 2.609878D-05
MO Center= 1.9D+00, 1.2D+00, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.706046 15 H s 314 1.584291 13 H s
159 -1.295803 6 C s 103 -1.158220 4 C py
374 -1.117209 19 H s 364 1.080022 18 H s
130 -0.987133 5 C s 43 -0.841857 2 C s
354 -0.796156 17 H s 133 -0.645205 5 C pz
Vector 44 Occ=0.000000D+00 E= 3.292872D-03
MO Center= 1.4D-01, -7.6D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.969159 8 C s 101 2.615632 4 C s
178 -2.368648 7 H s 162 1.541363 6 C pz
159 -1.509105 6 C s 43 1.379308 2 C s
130 -1.176668 5 C s 324 -1.155936 14 H s
354 -0.976641 17 H s 133 -0.860429 5 C pz
Vector 45 Occ=0.000000D+00 E= 4.872227D-03
MO Center= -2.6D-01, 1.1D+00, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.650948 4 C s 344 -1.434649 16 H s
130 1.108557 5 C s 374 -0.860676 19 H s
131 0.782994 5 C px 314 -0.768404 13 H s
285 -0.721065 11 N s 334 -0.701599 15 H s
178 0.621281 7 H s 364 0.551421 18 H s
Vector 46 Occ=0.000000D+00 E= 2.863544D-02
MO Center= 9.8D-01, 2.8D-01, -9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -3.802505 13 H s 101 3.716304 4 C s
159 -3.102897 6 C s 103 2.500785 4 C py
198 2.365440 8 C s 324 2.177229 14 H s
354 -2.098128 17 H s 130 -2.014065 5 C s
344 1.734696 16 H s 178 1.570030 7 H s
Vector 47 Occ=0.000000D+00 E= 2.894121D-02
MO Center= 5.1D-02, 4.5D-01, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.608844 4 C s 159 -6.613651 6 C s
198 4.496924 8 C s 130 -4.412639 5 C s
324 -2.825557 14 H s 160 2.537178 6 C px
178 2.115833 7 H s 344 1.911610 16 H s
364 -1.782743 18 H s 334 1.397354 15 H s
Vector 48 Occ=0.000000D+00 E= 3.852629D-02
MO Center= 2.1D-02, 4.0D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.937142 2 C s 101 -6.007774 4 C s
344 3.506400 16 H s 334 -3.292586 15 H s
133 2.458444 5 C pz 374 -2.334285 19 H s
304 -2.209015 12 H s 104 -2.133080 4 C pz
130 -2.057210 5 C s 162 -1.990224 6 C pz
Vector 49 Occ=0.000000D+00 E= 4.321895D-02
MO Center= 4.4D-01, 2.4D-01, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.421766 4 C s 178 4.789206 7 H s
43 -4.455842 2 C s 334 -4.349433 15 H s
314 4.254371 13 H s 103 -4.192360 4 C py
159 -3.804327 6 C s 324 -3.683812 14 H s
162 -2.820934 6 C pz 132 2.458341 5 C py
Vector 50 Occ=0.000000D+00 E= 4.927855D-02
MO Center= 2.9D-01, 2.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.119902 8 C s 161 4.773631 6 C py
130 -4.341613 5 C s 344 -3.698086 16 H s
285 -2.993776 11 N s 133 -2.571240 5 C pz
43 2.325380 2 C s 101 -2.295979 4 C s
334 2.243333 15 H s 160 2.140701 6 C px
Vector 51 Occ=0.000000D+00 E= 6.622506D-02
MO Center= 3.3D-01, 2.8D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.959425 2 C s 285 -4.122582 11 N s
160 3.479929 6 C px 314 3.107731 13 H s
131 3.052171 5 C px 159 2.880539 6 C s
344 -2.842626 16 H s 102 2.614693 4 C px
46 -2.555539 2 C pz 354 -2.260289 17 H s
Vector 52 Occ=0.000000D+00 E= 7.297095D-02
MO Center= 6.4D-01, -4.5D-01, -9.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.113671 2 C s 285 -5.059070 11 N s
160 4.447535 6 C px 101 -4.308467 4 C s
324 4.103183 14 H s 314 -2.957621 13 H s
103 2.886617 4 C py 159 2.817190 6 C s
364 -2.493073 18 H s 200 2.349124 8 C py
Vector 53 Occ=0.000000D+00 E= 7.714512D-02
MO Center= 4.5D-02, 6.5D-01, -8.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.903696 4 C s 43 -5.193871 2 C s
198 3.467055 8 C s 285 -3.223857 11 N s
324 -3.076231 14 H s 344 2.988390 16 H s
130 2.950077 5 C s 374 -2.845670 19 H s
178 -2.621111 7 H s 334 -2.355366 15 H s
Vector 54 Occ=0.000000D+00 E= 8.606442D-02
MO Center= 4.7D-02, -1.2D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.976736 8 C s 43 8.116101 2 C s
101 -7.240410 4 C s 160 6.721729 6 C px
161 5.747148 6 C py 285 -5.490764 11 N s
130 -5.355442 5 C s 200 4.360974 8 C py
131 -3.866919 5 C px 159 3.759797 6 C s
Vector 55 Occ=0.000000D+00 E= 8.953417D-02
MO Center= 1.5D-01, 7.1D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.500589 4 C s 161 -4.887986 6 C py
160 4.437986 6 C px 43 -4.240807 2 C s
104 3.377437 4 C pz 130 3.331778 5 C s
198 -3.116531 8 C s 103 -2.468268 4 C py
285 -2.253763 11 N s 314 2.099187 13 H s
Vector 56 Occ=0.000000D+00 E= 9.616504D-02
MO Center= 4.8D-02, 4.0D-01, 6.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.085786 6 C px 131 -2.759345 5 C px
159 2.727308 6 C s 43 -2.458472 2 C s
334 2.342761 15 H s 46 2.131927 2 C pz
101 -1.892688 4 C s 364 -1.831120 18 H s
103 -1.820709 4 C py 130 1.689466 5 C s
Vector 57 Occ=0.000000D+00 E= 9.981582D-02
MO Center= 4.3D-01, -7.8D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.268176 4 C s 198 13.201248 8 C s
159 -11.255310 6 C s 130 -8.003884 5 C s
131 5.014650 5 C px 178 -4.103108 7 H s
200 3.546089 8 C py 162 3.425040 6 C pz
102 3.280619 4 C px 285 3.273565 11 N s
Vector 58 Occ=0.000000D+00 E= 1.016874D-01
MO Center= -2.2D-01, 1.9D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.442240 2 C s 101 -8.609509 4 C s
159 5.488844 6 C s 162 -3.790396 6 C pz
46 -3.273580 2 C pz 104 -2.910125 4 C pz
285 -2.739051 11 N s 314 -2.604236 13 H s
198 -2.559229 8 C s 44 2.125860 2 C px
Vector 59 Occ=0.000000D+00 E= 1.044120D-01
MO Center= 3.4D-01, 1.1D+00, -5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.976287 5 C s 159 6.059561 6 C s
198 -5.251648 8 C s 334 -4.322517 15 H s
344 -3.614753 16 H s 199 -3.229624 8 C px
131 3.180608 5 C px 101 2.969838 4 C s
43 2.786977 2 C s 161 -2.520160 6 C py
Vector 60 Occ=0.000000D+00 E= 1.108655D-01
MO Center= 6.0D-01, 4.9D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.317604 4 C s 159 -12.253293 6 C s
43 -10.726610 2 C s 178 6.250690 7 H s
198 4.178605 8 C s 344 -4.174006 16 H s
130 -3.715583 5 C s 199 3.295837 8 C px
162 -3.045736 6 C pz 46 2.722422 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.184141D-01
MO Center= -4.5D-01, 4.6D-01, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.703261 8 C s 130 -8.179324 5 C s
161 7.218578 6 C py 159 -6.722218 6 C s
101 5.411191 4 C s 103 -5.288058 4 C py
133 -4.944742 5 C pz 104 4.487100 4 C pz
314 4.232191 13 H s 132 3.532209 5 C py
Vector 62 Occ=0.000000D+00 E= 1.236038D-01
MO Center= -1.5D-01, 3.7D-01, -5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.317608 4 C s 159 -16.866874 6 C s
131 8.949878 5 C px 130 -6.400453 5 C s
43 -4.261420 2 C s 102 3.532536 4 C px
200 3.255394 8 C py 285 3.034286 11 N s
132 -2.938841 5 C py 354 2.777473 17 H s
Vector 63 Occ=0.000000D+00 E= 1.327957D-01
MO Center= 7.9D-01, 8.3D-02, -2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.412027 8 C s 159 -14.658678 6 C s
43 -11.834245 2 C s 130 -11.812664 5 C s
101 10.519372 4 C s 161 8.799891 6 C py
178 7.132459 7 H s 334 -6.442465 15 H s
132 5.258977 5 C py 162 -4.415172 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.348082D-01
MO Center= 6.5D-01, 2.7D-01, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 6.557394 14 H s 103 6.173795 4 C py
101 -5.874480 4 C s 314 -4.612688 13 H s
199 3.219805 8 C px 130 -2.746395 5 C s
131 -2.563803 5 C px 104 2.194089 4 C pz
344 2.133443 16 H s 287 2.025668 11 N py
Vector 65 Occ=0.000000D+00 E= 1.371933D-01
MO Center= 4.0D-01, 5.5D-01, -6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.174249 8 C s 159 10.520123 6 C s
130 8.533926 5 C s 161 -7.156591 6 C py
344 5.665265 16 H s 314 -5.626874 13 H s
101 -5.416577 4 C s 160 5.214487 6 C px
103 5.064836 4 C py 133 4.873965 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.427157D-01
MO Center= -8.0D-01, 2.5D-01, -7.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.598956 4 C s 159 -13.546226 6 C s
324 -8.979070 14 H s 43 -8.074648 2 C s
133 6.436507 5 C pz 344 5.549986 16 H s
160 5.511828 6 C px 178 4.961802 7 H s
103 -4.931176 4 C py 199 -3.941607 8 C px
Vector 67 Occ=0.000000D+00 E= 1.450017D-01
MO Center= -5.2D-01, 4.0D-01, 1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.150966 6 C s 130 11.120797 5 C s
101 -10.733276 4 C s 43 -9.110284 2 C s
131 -7.382301 5 C px 198 -5.746694 8 C s
104 5.342198 4 C pz 102 -5.043416 4 C px
304 -4.707022 12 H s 46 4.597689 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.488087D-01
MO Center= 1.1D+00, 1.3D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.128403 4 C s 198 11.010836 8 C s
159 -10.629285 6 C s 43 -9.499952 2 C s
162 8.000045 6 C pz 178 -7.708748 7 H s
133 -4.420285 5 C pz 104 4.068753 4 C pz
161 3.859878 6 C py 344 -3.541870 16 H s
Vector 69 Occ=0.000000D+00 E= 1.551257D-01
MO Center= -6.9D-01, 1.7D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.973132 5 C s 43 -17.521845 2 C s
198 -16.202854 8 C s 159 12.792640 6 C s
161 -8.034295 6 C py 102 -7.258446 4 C px
324 -6.373620 14 H s 103 -5.320627 4 C py
46 4.779141 2 C pz 304 4.762841 12 H s
Vector 70 Occ=0.000000D+00 E= 1.593343D-01
MO Center= 1.8D-01, 3.9D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.370776 4 C s 159 -13.229686 6 C s
198 -11.447323 8 C s 102 10.201263 4 C px
131 8.105101 5 C px 132 -7.814616 5 C py
161 -6.278733 6 C py 200 -4.698417 8 C py
314 4.652519 13 H s 43 3.222499 2 C s
Vector 71 Occ=0.000000D+00 E= 1.623106D-01
MO Center= 1.4D-01, 8.9D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.161916 2 C s 101 -16.493455 4 C s
104 -9.782834 4 C pz 161 -7.426783 6 C py
198 -7.121077 8 C s 46 -6.956304 2 C pz
334 -6.786440 15 H s 133 6.303295 5 C pz
103 -5.853323 4 C py 132 5.514953 5 C py
Vector 72 Occ=0.000000D+00 E= 1.655539D-01
MO Center= 1.4D+00, 8.4D-01, 7.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.446749 2 C s 101 -11.400722 4 C s
334 7.456389 15 H s 198 -4.848599 8 C s
159 4.659223 6 C s 160 4.394377 6 C px
344 -4.076485 16 H s 285 -3.906945 11 N s
132 -3.775934 5 C py 133 -3.195677 5 C pz
Vector 73 Occ=0.000000D+00 E= 1.796823D-01
MO Center= 1.0D+00, -1.4D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.865485 8 C s 285 -6.079989 11 N s
161 3.467935 6 C py 288 3.329129 11 N pz
364 -3.273019 18 H s 101 -3.233661 4 C s
344 -3.229221 16 H s 155 2.874017 6 C s
374 2.844595 19 H s 286 2.426016 11 N px
Vector 74 Occ=0.000000D+00 E= 1.917377D-01
MO Center= 4.0D-01, 9.6D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.076407 4 C s 159 -21.583926 6 C s
131 14.062229 5 C px 130 -9.234425 5 C s
102 8.669147 4 C px 43 6.543757 2 C s
132 -5.823053 5 C py 198 5.380063 8 C s
103 4.494709 4 C py 285 -4.381103 11 N s
Vector 75 Occ=0.000000D+00 E= 1.967688D-01
MO Center= -3.4D-01, 2.0D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.011741 4 C s 198 18.445952 8 C s
43 -13.855805 2 C s 159 -11.627139 6 C s
104 7.884068 4 C pz 130 -6.596725 5 C s
200 5.009613 8 C py 161 4.885533 6 C py
162 4.819391 6 C pz 160 4.052408 6 C px
Vector 76 Occ=0.000000D+00 E= 2.057923D-01
MO Center= 9.8D-01, -4.3D-02, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.418578 8 C s 43 -19.665866 2 C s
101 18.358521 4 C s 161 13.261901 6 C py
159 -12.276984 6 C s 133 -9.327760 5 C pz
104 8.232844 4 C pz 162 7.726791 6 C pz
130 -7.378580 5 C s 199 6.453427 8 C px
Vector 77 Occ=0.000000D+00 E= 2.127700D-01
MO Center= 1.1D-01, 5.5D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.123431 4 C s 159 -17.815213 6 C s
131 11.826487 5 C px 43 -7.987104 2 C s
198 7.742291 8 C s 133 7.423587 5 C pz
102 6.704023 4 C px 162 6.000104 6 C pz
344 4.438353 16 H s 130 -4.325807 5 C s
Vector 78 Occ=0.000000D+00 E= 2.158686D-01
MO Center= -1.3D-01, -2.5D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.230123 8 C s 130 -8.426724 5 C s
43 6.857010 2 C s 161 5.493131 6 C py
160 5.252831 6 C px 159 -4.724254 6 C s
285 -3.867871 11 N s 39 -2.895863 2 C s
199 2.477413 8 C px 104 -2.391738 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.247822D-01
MO Center= 5.5D-02, -1.7D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.604343 4 C s 43 -23.156809 2 C s
130 10.877926 5 C s 159 -10.215364 6 C s
132 -6.981874 5 C py 161 -6.892687 6 C py
285 -6.923483 11 N s 131 6.806427 5 C px
198 -6.740903 8 C s 104 6.379816 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.322784D-01
MO Center= 6.1D-01, -3.2D-02, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.583896 8 C s 130 -21.963483 5 C s
43 19.808669 2 C s 161 13.599706 6 C py
159 -12.730950 6 C s 133 -7.598757 5 C pz
344 -6.390261 16 H s 131 6.171937 5 C px
102 5.831026 4 C px 200 5.585905 8 C py
Vector 81 Occ=0.000000D+00 E= 2.395011D-01
MO Center= 8.6D-01, -2.5D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.331316 2 C s 130 -11.367055 5 C s
101 -10.491615 4 C s 162 -9.622538 6 C pz
178 7.931895 7 H s 104 -7.713684 4 C pz
102 6.740763 4 C px 131 5.649191 5 C px
126 5.419534 5 C s 46 -5.015229 2 C pz
Vector 82 Occ=0.000000D+00 E= 2.432323D-01
MO Center= 5.6D-01, -2.9D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.629437 4 C s 159 -13.224933 6 C s
43 9.944091 2 C s 102 7.291311 4 C px
131 7.267982 5 C px 160 6.924961 6 C px
130 -6.725665 5 C s 162 6.123248 6 C pz
132 -6.059078 5 C py 133 -5.186099 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.506425D-01
MO Center= -8.5D-01, 5.8D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.795368 2 C s 101 -19.000942 4 C s
159 12.039344 6 C s 103 7.993294 4 C py
104 -5.624704 4 C pz 198 -5.471609 8 C s
46 -5.126831 2 C pz 314 -5.046006 13 H s
285 -4.942859 11 N s 133 -4.714172 5 C pz
Vector 84 Occ=0.000000D+00 E= 2.609518D-01
MO Center= 2.2D-01, 2.1D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.541072 4 C s 43 -13.655957 2 C s
160 13.651623 6 C px 198 6.224973 8 C s
104 6.044512 4 C pz 131 -5.774591 5 C px
46 4.870660 2 C pz 199 -4.012161 8 C px
303 -3.192356 12 H s 103 3.125757 4 C py
Vector 85 Occ=0.000000D+00 E= 2.637497D-01
MO Center= -5.5D-01, -4.7D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.453595 2 C s 198 10.523517 8 C s
130 -9.764834 5 C s 101 -8.933768 4 C s
104 -5.699113 4 C pz 126 -5.443880 5 C s
324 -5.134560 14 H s 160 4.532596 6 C px
46 -4.151330 2 C pz 194 4.163276 8 C s
Vector 86 Occ=0.000000D+00 E= 2.718394D-01
MO Center= 1.8D-01, -7.4D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.435912 8 C s 159 -28.890332 6 C s
130 -26.629514 5 C s 101 20.484777 4 C s
285 13.999431 11 N s 161 11.774116 6 C py
43 -7.988061 2 C s 200 6.831856 8 C py
199 5.642771 8 C px 227 -5.385331 9 O s
Vector 87 Occ=0.000000D+00 E= 2.761233D-01
MO Center= 2.4D-01, 1.9D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.674264 6 C s 101 -18.643556 4 C s
160 12.491176 6 C px 130 11.804314 5 C s
131 -11.492188 5 C px 285 -9.901925 11 N s
102 -6.469837 4 C px 178 -5.299007 7 H s
132 3.451381 5 C py 103 -3.302540 4 C py
Vector 88 Occ=0.000000D+00 E= 2.874106D-01
MO Center= 5.2D-02, -2.4D+00, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.835017 11 N s 200 -4.628751 8 C py
198 -4.123611 8 C s 159 -3.784698 6 C s
101 3.660114 4 C s 201 -2.982698 8 C pz
14 2.709667 1 O s 43 -2.259512 2 C s
303 -2.076968 12 H s 353 -2.034388 17 H s
Vector 89 Occ=0.000000D+00 E= 2.911283D-01
MO Center= -7.1D-01, 5.7D-01, 8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.589698 6 C s 131 9.231249 5 C px
130 -7.293694 5 C s 101 7.132180 4 C s
103 5.930941 4 C py 102 5.388038 4 C px
43 5.294619 2 C s 198 5.132239 8 C s
162 5.094273 6 C pz 132 -4.729207 5 C py
Vector 90 Occ=0.000000D+00 E= 2.951150D-01
MO Center= 5.5D-01, -9.0D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -5.980961 11 N s 159 5.724053 6 C s
198 5.488089 8 C s 101 -4.960497 4 C s
194 3.686110 8 C s 256 -3.639134 10 O s
132 3.189730 5 C py 199 3.111898 8 C px
155 -3.049953 6 C s 161 2.949872 6 C py
Vector 91 Occ=0.000000D+00 E= 2.967357D-01
MO Center= -6.9D-01, -4.8D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.926614 4 C s 198 18.406167 8 C s
159 -16.656077 6 C s 130 -10.219492 5 C s
43 -10.143678 2 C s 160 9.014126 6 C px
161 5.737057 6 C py 103 -4.591200 4 C py
200 4.591295 8 C py 324 -3.636266 14 H s
Vector 92 Occ=0.000000D+00 E= 3.037458D-01
MO Center= -1.8D-01, -6.9D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.193539 4 C s 159 -34.653453 6 C s
43 -19.506201 2 C s 130 -12.235102 5 C s
198 10.750500 8 C s 285 9.344968 11 N s
131 8.745215 5 C px 162 8.472420 6 C pz
46 5.484803 2 C pz 39 -5.219282 2 C s
Vector 93 Occ=0.000000D+00 E= 3.061861D-01
MO Center= -4.1D-01, 2.9D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.055479 2 C s 198 -12.690348 8 C s
101 -11.477418 4 C s 161 -8.822528 6 C py
285 -8.126010 11 N s 159 8.000105 6 C s
103 -7.670172 4 C py 160 5.458817 6 C px
314 5.351557 13 H s 130 4.266293 5 C s
Vector 94 Occ=0.000000D+00 E= 3.140968D-01
MO Center= -1.3D+00, 8.8D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.535242 4 C s 159 -24.304256 6 C s
198 16.075565 8 C s 43 -10.204295 2 C s
131 8.283393 5 C px 130 -7.059483 5 C s
102 6.956904 4 C px 161 6.786517 6 C py
132 -5.454163 5 C py 104 4.722419 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.305203D-01
MO Center= -1.0D-01, 6.8D-02, -8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.505629 4 C s 43 -18.684535 2 C s
103 -8.948234 4 C py 130 8.706287 5 C s
159 -6.994981 6 C s 324 -5.029980 14 H s
314 4.389693 13 H s 256 -4.289540 10 O s
161 -4.202634 6 C py 334 -4.038824 15 H s
Vector 96 Occ=0.000000D+00 E= 3.331711D-01
MO Center= -1.2D+00, 5.9D-01, 8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.184894 6 C s 101 -12.379167 4 C s
130 6.558940 5 C s 131 -5.620582 5 C px
198 -5.355985 8 C s 160 4.901088 6 C px
178 -4.478574 7 H s 126 4.146501 5 C s
102 -4.123635 4 C px 46 3.614422 2 C pz
Vector 97 Occ=0.000000D+00 E= 3.342801D-01
MO Center= -3.6D-01, -4.6D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.169942 11 N s 178 -4.800706 7 H s
198 4.619874 8 C s 43 4.556160 2 C s
103 4.385601 4 C py 160 4.137660 6 C px
314 -3.884360 13 H s 159 3.548906 6 C s
373 -3.427697 19 H s 227 -2.860226 9 O s
Vector 98 Occ=0.000000D+00 E= 3.430315D-01
MO Center= -1.8D-01, -1.7D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.793393 11 N s 130 -7.230923 5 C s
101 -7.181529 4 C s 14 -7.090188 1 O s
43 6.959039 2 C s 373 -5.319681 19 H s
303 5.044085 12 H s 160 -4.817835 6 C px
353 -4.451256 17 H s 256 4.363660 10 O s
Vector 99 Occ=0.000000D+00 E= 3.512149D-01
MO Center= -4.7D-01, 2.5D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.344987 6 C s 130 24.945519 5 C s
43 -12.011938 2 C s 101 -10.424037 4 C s
198 -8.727863 8 C s 102 -8.390343 4 C px
160 -8.064523 6 C px 178 -7.207161 7 H s
227 -6.448094 9 O s 177 -5.731860 7 H s
Vector 100 Occ=0.000000D+00 E= 3.614058D-01
MO Center= -5.4D-01, -4.3D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.585126 4 C s 43 -18.966414 2 C s
130 8.963006 5 C s 103 -5.613459 4 C py
324 -5.491756 14 H s 46 4.957484 2 C pz
323 -4.956678 14 H s 162 4.826242 6 C pz
72 4.746335 3 O s 198 4.605408 8 C s
Vector 101 Occ=0.000000D+00 E= 3.745101D-01
MO Center= -3.0D-01, 1.1D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.564120 4 C s 198 -22.440983 8 C s
130 18.481520 5 C s 43 -12.346855 2 C s
256 10.024383 10 O s 132 -7.171062 5 C py
200 -6.765018 8 C py 104 6.649227 4 C pz
161 -6.620307 6 C py 159 -5.811765 6 C s
Vector 102 Occ=0.000000D+00 E= 3.840424D-01
MO Center= -7.2D-01, 8.3D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.436452 6 C s 101 16.058985 4 C s
43 -10.386462 2 C s 132 -8.712849 5 C py
256 5.932786 10 O s 334 5.399104 15 H s
130 -4.756563 5 C s 161 4.660638 6 C py
133 -4.621046 5 C pz 102 4.221929 4 C px
Vector 103 Occ=0.000000D+00 E= 3.948583D-01
MO Center= 2.8D-01, 2.2D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.071420 4 C s 159 -15.163741 6 C s
131 9.080953 5 C px 285 7.111075 11 N s
102 6.786317 4 C px 162 6.187751 6 C pz
43 -6.129449 2 C s 194 4.703933 8 C s
199 4.246416 8 C px 198 -4.104478 8 C s
Vector 104 Occ=0.000000D+00 E= 3.989430D-01
MO Center= 3.2D-01, -9.1D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.506031 1 O s 43 -9.352070 2 C s
256 8.772983 10 O s 198 -8.389933 8 C s
130 7.216766 5 C s 303 -6.215010 12 H s
103 5.321259 4 C py 199 -4.421593 8 C px
314 -4.277260 13 H s 159 4.150123 6 C s
Vector 105 Occ=0.000000D+00 E= 4.079703D-01
MO Center= 7.1D-02, -3.4D-01, -7.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.331444 2 C s 285 -12.949547 11 N s
160 8.928812 6 C px 14 -8.764942 1 O s
131 8.303573 5 C px 130 -7.427639 5 C s
104 -7.041392 4 C pz 159 -7.018318 6 C s
199 -6.837670 8 C px 133 6.154121 5 C pz
Vector 106 Occ=0.000000D+00 E= 4.219062D-01
MO Center= -4.9D-01, 5.5D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.519815 2 C s 159 -8.371800 6 C s
131 8.251768 5 C px 103 7.537679 4 C py
14 -7.373249 1 O s 39 7.346582 2 C s
101 7.203178 4 C s 227 6.762748 9 O s
72 -6.386576 3 O s 102 5.706369 4 C px
Vector 107 Occ=0.000000D+00 E= 4.324900D-01
MO Center= -4.9D-02, 5.6D-01, -2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.948856 4 C s 159 -12.670437 6 C s
285 9.906171 11 N s 43 -9.358289 2 C s
97 7.497759 4 C s 155 -4.458182 6 C s
39 -3.892423 2 C s 227 3.844630 9 O s
133 3.757397 5 C pz 126 -3.556092 5 C s
Vector 108 Occ=0.000000D+00 E= 4.464127D-01
MO Center= -8.8D-02, 7.8D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.867367 8 C s 43 -10.637435 2 C s
101 10.025705 4 C s 14 7.922548 1 O s
159 -7.490549 6 C s 130 -7.073725 5 C s
161 6.712313 6 C py 126 6.148833 5 C s
200 5.026279 8 C py 97 4.294099 4 C s
Vector 109 Occ=0.000000D+00 E= 4.633786D-01
MO Center= -4.9D-01, 8.9D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.237826 8 C s 101 -14.756170 4 C s
130 -9.559941 5 C s 161 9.503926 6 C py
72 7.766675 3 O s 103 7.309571 4 C py
133 -7.074822 5 C pz 323 5.138934 14 H s
155 4.758871 6 C s 194 4.629526 8 C s
Vector 110 Occ=0.000000D+00 E= 4.663939D-01
MO Center= 4.3D-01, -3.6D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.759407 8 C s 227 6.509871 9 O s
130 -6.335373 5 C s 256 -5.490467 10 O s
199 4.553816 8 C px 161 3.970991 6 C py
195 3.411570 8 C px 103 -3.183715 4 C py
43 2.742878 2 C s 194 2.678662 8 C s
Vector 111 Occ=0.000000D+00 E= 4.779908D-01
MO Center= -6.6D-01, 5.6D-01, 2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.702752 2 C s 198 15.204197 8 C s
130 -11.010638 5 C s 14 -10.488133 1 O s
39 9.866756 2 C s 155 9.445495 6 C s
159 -8.061530 6 C s 72 -6.346383 3 O s
102 5.880383 4 C px 285 -5.792505 11 N s
Vector 112 Occ=0.000000D+00 E= 4.886481D-01
MO Center= 7.6D-01, -4.0D-02, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.018116 2 C s 101 -11.850113 4 C s
155 -10.042449 6 C s 14 -5.605628 1 O s
126 5.181344 5 C s 285 4.912805 11 N s
133 -4.804675 5 C pz 194 4.388112 8 C s
159 4.293785 6 C s 303 4.054288 12 H s
Vector 113 Occ=0.000000D+00 E= 4.962581D-01
MO Center= 4.0D-01, 2.6D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.596791 8 C s 130 -7.500683 5 C s
101 -6.342237 4 C s 43 6.206801 2 C s
126 6.015628 5 C s 227 -5.438517 9 O s
161 5.228117 6 C py 353 4.172105 17 H s
200 3.500648 8 C py 14 -2.860861 1 O s
Vector 114 Occ=0.000000D+00 E= 5.118758D-01
MO Center= 3.9D-01, -4.3D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -12.308525 8 C s 159 12.171942 6 C s
101 -10.670145 4 C s 130 10.236044 5 C s
194 -9.408421 8 C s 97 -6.046307 4 C s
131 -5.492576 5 C px 227 5.470917 9 O s
43 -4.821034 2 C s 102 -4.707832 4 C px
center of mass
--------------
x = -0.09974160 y = -0.09182974 z = 0.11167472
moments of inertia (a.u.)
------------------
1480.965782112291 518.095516705976 404.835600384704
518.095516705976 1561.233544601116 -314.072935305159
404.835600384704 -314.072935305159 2253.799473359992
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.005094 1.879343 1.879343 -1.753592
1 0 1 0 0.356556 1.829828 1.829828 -3.303100
1 0 0 1 -1.317323 -2.967894 -2.967894 4.618465
2 2 0 0 -41.357572 -340.893945 -340.893945 640.430319
2 1 1 0 3.617382 133.429185 133.429185 -263.240988
2 1 0 1 3.412131 104.908255 104.908255 -206.404380
2 0 2 0 -52.739191 -312.192244 -312.192244 571.645297
2 0 1 1 -6.224543 -76.866225 -76.866225 147.507906
2 0 0 2 -47.687061 -130.510424 -130.510424 213.333787
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.396359 -0.162834 2.514599 0.001944 -0.001272 0.000823
2 C -2.976674 2.202616 1.632700 -0.001364 0.004475 0.001271
3 O -3.194040 4.008723 2.986867 0.000740 -0.001967 -0.002156
4 C -2.109125 2.355455 -1.099083 -0.002148 0.003003 0.001255
5 C 0.788245 2.136358 -1.343693 -0.000853 -0.000249 0.000638
6 C 2.097393 -0.168819 -0.134659 0.001217 -0.000615 -0.004765
7 H 1.754099 -0.142630 1.909387 -0.000549 -0.002915 0.000943
8 C 1.043237 -2.766954 -0.883386 0.000449 0.001605 0.002271
9 O -1.176976 -3.201474 -1.225551 0.000235 -0.000622 -0.001249
10 O 2.756945 -4.600461 -1.011433 -0.005348 -0.001944 0.000154
11 N 4.854646 -0.168355 -0.466945 -0.001312 0.001936 0.004586
12 H -3.124771 -1.414262 1.182205 -0.000829 -0.002717 -0.001319
13 H -2.690889 4.175711 -1.857829 0.000367 0.000369 -0.000897
14 H -2.976224 0.846057 -2.190118 0.001712 -0.002205 0.001399
15 H 1.662806 3.793519 -0.474328 0.001255 -0.000024 0.001078
16 H 1.273081 2.196113 -3.353056 0.000314 0.000507 -0.000801
17 H 4.392964 -3.801642 -0.633021 0.002117 0.001806 0.000162
18 H 5.680623 1.279235 0.479386 0.001013 0.003002 -0.000894
19 H 5.317185 0.039724 -2.322673 0.001040 -0.002171 -0.002497
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.03 |
----------------------------------------
| WALL | 0.01 | 11.06 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -551.83033947 -5.7D-04 0.00332 0.00104 0.03833 0.11547 370.0
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 1.35424 0.00332
2 Stretch 1 12 0.97792 0.00267
3 Stretch 2 3 1.20008 -0.00292
4 Stretch 2 4 1.51890 -0.00140
5 Stretch 4 5 1.54304 -0.00042
6 Stretch 4 13 1.08803 0.00056
7 Stretch 4 14 1.08713 0.00015
8 Stretch 5 6 1.54185 -0.00108
9 Stretch 5 15 1.09309 0.00097
10 Stretch 5 16 1.09428 0.00087
11 Stretch 6 7 1.09690 0.00099
12 Stretch 6 8 1.53572 -0.00016
13 Stretch 6 11 1.46963 0.00059
14 Stretch 8 9 1.21079 0.00008
15 Stretch 8 10 1.32980 -0.00212
16 Stretch 10 17 0.98402 0.00266
17 Stretch 11 18 1.01421 0.00226
18 Stretch 11 19 1.01803 0.00242
19 Bend 1 2 3 120.97310 0.00084
20 Bend 1 2 4 115.26221 -0.00088
21 Bend 2 1 12 110.69328 0.00130
22 Bend 2 4 5 112.09637 -0.00090
23 Bend 2 4 13 108.23022 0.00082
24 Bend 2 4 14 109.80087 0.00000
25 Bend 3 2 4 123.70153 0.00002
26 Bend 4 5 6 118.10514 -0.00247
27 Bend 4 5 15 108.97208 0.00121
28 Bend 4 5 16 108.19848 0.00061
29 Bend 5 4 13 108.46415 0.00037
30 Bend 5 4 14 108.64061 -0.00063
31 Bend 5 6 7 108.95223 0.00041
32 Bend 5 6 8 115.97832 -0.00096
33 Bend 5 6 11 113.34735 -0.00053
34 Bend 6 5 15 105.65450 0.00017
35 Bend 6 5 16 108.70674 0.00096
36 Bend 6 8 9 124.12962 -0.00010
37 Bend 6 8 10 114.74864 0.00128
38 Bend 6 11 18 111.64881 0.00020
39 Bend 6 11 19 110.74054 0.00041
40 Bend 7 6 8 101.86256 -0.00076
41 Bend 7 6 11 106.40405 -0.00016
42 Bend 8 6 11 109.26342 0.00200
43 Bend 8 10 17 106.03229 -0.00063
44 Bend 9 8 10 121.03400 -0.00118
45 Bend 13 4 14 109.57526 0.00038
46 Bend 15 5 16 106.64910 -0.00034
47 Bend 18 11 19 106.91664 -0.00021
48 Torsion 1 2 4 5 -87.39222 0.00094
49 Torsion 1 2 4 13 153.03041 0.00049
50 Torsion 1 2 4 14 33.45937 -0.00046
51 Torsion 2 4 5 6 54.16767 -0.00069
52 Torsion 2 4 5 15 -66.30197 -0.00015
53 Torsion 2 4 5 16 178.10731 -0.00072
54 Torsion 3 2 1 12 -179.47491 -0.00019
55 Torsion 3 2 4 5 89.73598 0.00045
56 Torsion 3 2 4 13 -29.84139 0.00000
57 Torsion 3 2 4 14 -149.41243 -0.00095
58 Torsion 4 2 1 12 -2.26134 -0.00069
59 Torsion 4 5 6 7 -61.25301 0.00014
60 Torsion 4 5 6 8 52.89534 -0.00110
61 Torsion 4 5 6 11 -179.51161 0.00040
62 Torsion 5 6 8 9 -37.09335 0.00056
63 Torsion 5 6 8 10 146.29159 0.00055
64 Torsion 5 6 11 18 66.13607 -0.00065
65 Torsion 5 6 11 19 -52.88029 -0.00079
66 Torsion 6 5 4 13 173.60797 0.00001
67 Torsion 6 5 4 14 -67.35224 0.00032
68 Torsion 6 8 10 17 -2.02460 -0.00019
69 Torsion 7 6 5 15 60.91656 0.00022
70 Torsion 7 6 5 16 175.06057 0.00036
71 Torsion 7 6 8 9 81.03955 0.00008
72 Torsion 7 6 8 10 -95.57551 0.00007
73 Torsion 7 6 11 18 -53.58838 -0.00074
74 Torsion 7 6 11 19 -172.60474 -0.00089
75 Torsion 8 6 5 15 175.06491 -0.00102
76 Torsion 8 6 5 16 -70.79108 -0.00089
77 Torsion 8 6 11 18 -162.84991 -0.00066
78 Torsion 8 6 11 19 78.13373 -0.00081
79 Torsion 9 8 6 11 -166.68280 0.00028
80 Torsion 9 8 10 17 -178.75471 -0.00024
81 Torsion 10 8 6 11 16.70213 0.00027
82 Torsion 11 6 5 15 -57.34204 0.00048
83 Torsion 11 6 5 16 56.80197 0.00061
84 Torsion 13 4 5 15 53.13832 0.00055
85 Torsion 13 4 5 16 -62.45240 -0.00001
86 Torsion 14 4 5 15 172.17812 0.00086
87 Torsion 14 4 5 16 56.58740 0.00029
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.33603E-06
Largest S eigenvalue : 7.33603E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.34D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 365.8
Time prior to 1st pass: 365.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8296168294 -1.12D+03 4.63D-04 8.28D-03 371.4
d= 0,ls=0.0,diis 2 -551.8309119213 -1.30D-03 6.62D-05 2.76D-04 377.0
d= 0,ls=0.0,diis 3 -551.8308847094 2.72D-05 4.14D-05 6.48D-04 382.6
d= 0,ls=0.0,diis 4 -551.8309397686 -5.51D-05 1.20D-05 3.21D-05 388.2
d= 0,ls=0.0,diis 5 -551.8309420449 -2.28D-06 4.86D-06 8.05D-06 393.8
d= 0,ls=0.0,diis 6 -551.8309428242 -7.79D-07 1.56D-06 2.28D-07 399.4
Total DFT energy = -551.830942824223
One electron energy = -1878.599721659620
Coulomb energy = 831.167926206724
Exchange-Corr. energy = -71.869072994867
Nuclear repulsion energy = 567.469925623540
Numeric. integr. density = 77.999993870433
Total iterative time = 33.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020163D+01
MO Center= -1.1D+00, 1.2D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565209 4 C s 89 0.452883 4 C s
Vector 11 Occ=2.000000D+00 E=-1.136503D+00
MO Center= 8.4D-01, -2.0D+00, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.401991 10 O s 219 0.257345 9 O s
252 0.247233 10 O s 190 0.227821 8 C s
Vector 12 Occ=2.000000D+00 E=-1.105160D+00
MO Center= -1.7D+00, 6.3D-01, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.409523 1 O s 64 0.252002 3 O s
10 0.249628 1 O s 35 0.227114 2 C s
68 0.151370 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055475D+00
MO Center= 3.0D-01, -1.8D+00, -5.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.408607 9 O s 248 -0.316206 10 O s
223 0.294137 9 O s 252 -0.195417 10 O s
Vector 14 Occ=2.000000D+00 E=-1.022685D+00
MO Center= -1.7D+00, 1.2D+00, 1.3D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.408820 3 O s 6 -0.321522 1 O s
68 0.280479 3 O s 10 -0.204179 1 O s
Vector 15 Occ=2.000000D+00 E=-9.479481D-01
MO Center= 2.2D+00, -1.3D-02, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.431829 11 N s 151 0.227843 6 C s
281 0.223632 11 N s 273 -0.150442 11 N s
Vector 16 Occ=2.000000D+00 E=-8.198430D-01
MO Center= 1.1D-01, 8.8D-01, -4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.309638 5 C s 93 0.271877 4 C s
277 -0.171910 11 N s
Vector 17 Occ=2.000000D+00 E=-7.438367D-01
MO Center= 4.6D-01, 1.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294329 6 C s 93 -0.249045 4 C s
277 -0.166361 11 N s 190 0.161552 8 C s
Vector 18 Occ=2.000000D+00 E=-6.733293D-01
MO Center= 9.7D-02, 5.0D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297088 5 C s 190 -0.183753 8 C s
93 -0.178456 4 C s 35 -0.169667 2 C s
Vector 19 Occ=2.000000D+00 E=-6.341640D-01
MO Center= 1.0D+00, -1.7D+00, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.283839 10 O px 245 0.194302 10 O px
190 -0.192426 8 C s 253 0.184748 10 O px
Vector 20 Occ=2.000000D+00 E=-6.171041D-01
MO Center= -1.4D+00, 6.9D-02, 8.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.290562 1 O py 35 0.231581 2 C s
4 0.198535 1 O py 12 0.185043 1 O py
Vector 21 Occ=2.000000D+00 E=-5.832677D-01
MO Center= 1.5D+00, -2.1D-01, -2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.179538 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.317730D-01
MO Center= 6.8D-01, 7.9D-02, -1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.152072 11 N px
Vector 23 Occ=2.000000D+00 E=-5.267013D-01
MO Center= 2.8D-01, 2.7D-01, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.166796 11 N px 152 0.163240 6 C px
Vector 24 Occ=2.000000D+00 E=-5.039428D-01
MO Center= 5.8D-02, 3.0D-01, -3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.207854 4 C s 159 -0.193564 6 C s
124 -0.164907 5 C py
Vector 25 Occ=2.000000D+00 E=-4.885266D-01
MO Center= -3.0D-01, -9.3D-01, -3.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.244981 9 O px 101 0.217108 4 C s
223 -0.216576 9 O s 216 0.175130 9 O px
224 0.174730 9 O px 191 -0.161708 8 C px
219 -0.156557 9 O s 159 -0.152094 6 C s
Vector 26 Occ=2.000000D+00 E=-4.850442D-01
MO Center= 1.0D+00, -4.2D-01, -2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.176718 11 N pz
Vector 27 Occ=2.000000D+00 E=-4.678924D-01
MO Center= -2.3D-01, -2.4D-01, -9.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.163470 10 O pz 193 0.150604 8 C pz
Vector 28 Occ=2.000000D+00 E=-4.573097D-01
MO Center= -8.4D-01, 7.2D-01, 6.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.179334 3 O s 64 0.173474 3 O s
66 0.154046 3 O py
Vector 29 Occ=2.000000D+00 E=-4.469244D-01
MO Center= -5.6D-01, 9.1D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.167264 3 O s
Vector 30 Occ=2.000000D+00 E=-4.166980D-01
MO Center= -4.9D-02, -3.4D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.188059 10 O py 252 -0.161665 10 O s
Vector 31 Occ=2.000000D+00 E=-4.103405D-01
MO Center= 2.1D-01, 1.3D-01, 9.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.163425 6 C pz
Vector 32 Occ=2.000000D+00 E=-3.995822D-01
MO Center= -3.1D-01, 3.4D-01, -4.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174494 1 O px 94 -0.169349 4 C px
123 0.160262 5 C px 11 0.156097 1 O px
Vector 33 Occ=2.000000D+00 E=-3.928360D-01
MO Center= -5.7D-02, 5.3D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -0.158451 15 H s 43 0.153870 2 C s
Vector 34 Occ=2.000000D+00 E=-3.685501D-01
MO Center= -9.0D-01, 5.0D-01, 2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231906 1 O pz 13 0.184379 1 O pz
5 0.160724 1 O pz 10 0.152926 1 O s
Vector 35 Occ=2.000000D+00 E=-3.514082D-01
MO Center= 2.7D-01, -1.8D+00, -4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.294219 10 O pz 222 0.286052 9 O pz
255 -0.268352 10 O pz 226 0.251305 9 O pz
130 -0.208420 5 C s 247 -0.200848 10 O pz
218 0.195242 9 O pz 198 0.174145 8 C s
Vector 36 Occ=2.000000D+00 E=-3.228295D-01
MO Center= -1.5D+00, 9.1D-01, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.291130 1 O px 65 -0.280835 3 O px
11 0.277472 1 O px 69 -0.243832 3 O px
3 0.199656 1 O px 61 -0.191826 3 O px
Vector 37 Occ=2.000000D+00 E=-3.209206D-01
MO Center= 1.0D+00, -5.5D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.232960 9 O py 225 0.218793 9 O py
283 0.203644 11 N py 279 0.201310 11 N py
217 0.161869 9 O py
Vector 38 Occ=2.000000D+00 E=-3.010833D-01
MO Center= 7.4D-01, -7.8D-01, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.274143 9 O py 225 0.262552 9 O py
279 -0.206679 11 N py 283 -0.200942 11 N py
217 0.190653 9 O py
Vector 39 Occ=2.000000D+00 E=-2.779526D-01
MO Center= -1.6D+00, 1.7D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.385901 4 C s 67 -0.313655 3 O pz
71 -0.286155 3 O pz 159 -0.271439 6 C s
63 -0.217195 3 O pz 66 0.205136 3 O py
43 -0.184052 2 C s 70 0.182444 3 O py
Vector 40 Occ=0.000000D+00 E=-4.639849D-02
MO Center= 1.6D+00, -2.6D-01, -4.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.765324 7 H s 101 -0.593779 4 C s
162 -0.560368 6 C pz 344 0.546329 16 H s
198 -0.521694 8 C s 364 0.487160 18 H s
281 -0.466311 11 N s 43 -0.404247 2 C s
130 -0.404689 5 C s 159 -0.365736 6 C s
Vector 41 Occ=0.000000D+00 E=-2.407774D-02
MO Center= 1.7D+00, -3.5D-01, -9.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.618918 6 C s 160 1.366078 6 C px
101 -1.013978 4 C s 285 -0.989500 11 N s
198 0.965474 8 C s 374 -0.908009 19 H s
161 0.742298 6 C py 43 0.736398 2 C s
162 -0.721059 6 C pz 344 -0.700951 16 H s
Vector 42 Occ=0.000000D+00 E=-1.218968D-02
MO Center= 1.6D-01, 1.1D+00, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.045467 4 C s 344 -1.507883 16 H s
159 -1.068283 6 C s 314 -1.031665 13 H s
364 0.777597 18 H s 133 -0.764368 5 C pz
178 0.637021 7 H s 324 -0.498269 14 H s
354 0.468132 17 H s 160 -0.451767 6 C px
Vector 43 Occ=0.000000D+00 E= 8.017934D-05
MO Center= 1.8D+00, 1.2D+00, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.571431 15 H s 314 1.515648 13 H s
374 -1.233702 19 H s 159 -1.177580 6 C s
103 -1.063967 4 C py 364 1.058553 18 H s
43 -0.900977 2 C s 130 -0.841076 5 C s
178 0.674741 7 H s 354 -0.671222 17 H s
Vector 44 Occ=0.000000D+00 E= 3.326541D-03
MO Center= 5.0D-01, -9.3D-01, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.021640 8 C s 101 2.364566 4 C s
178 -2.370118 7 H s 159 -1.642121 6 C s
162 1.563481 6 C pz 130 -1.433724 5 C s
43 1.277612 2 C s 324 -1.254979 14 H s
354 -1.099224 17 H s 133 -0.903634 5 C pz
Vector 45 Occ=0.000000D+00 E= 5.153103D-03
MO Center= -6.3D-01, 1.3D+00, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.019340 4 C s 344 -1.408787 16 H s
130 0.983443 5 C s 131 0.923801 5 C px
314 -0.837636 13 H s 285 -0.762722 11 N s
334 -0.760474 15 H s 374 -0.698365 19 H s
102 0.548853 4 C px 364 0.510051 18 H s
Vector 46 Occ=0.000000D+00 E= 2.859394D-02
MO Center= 8.2D-01, 5.3D-01, -7.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.895226 4 C s 159 -6.314500 6 C s
198 4.544873 8 C s 130 -4.080849 5 C s
314 -2.997841 13 H s 160 2.458283 6 C px
178 2.454314 7 H s 344 2.454836 16 H s
354 -1.418989 17 H s 103 1.375460 4 C py
Vector 47 Occ=0.000000D+00 E= 2.886963D-02
MO Center= 3.0D-01, 1.8D-01, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.707904 6 C s 324 -3.595810 14 H s
101 3.476238 4 C s 103 -2.361739 4 C py
130 -2.312268 5 C s 314 2.241459 13 H s
198 2.104473 8 C s 354 1.742130 17 H s
364 -1.473561 18 H s 160 1.356076 6 C px
Vector 48 Occ=0.000000D+00 E= 3.805181D-02
MO Center= -3.9D-02, 3.1D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.770273 2 C s 101 -5.751097 4 C s
344 3.491409 16 H s 334 -3.123025 15 H s
133 2.391966 5 C pz 374 -2.334742 19 H s
304 -2.240232 12 H s 130 -2.214626 5 C s
104 -2.059872 4 C pz 162 -1.933345 6 C pz
Vector 49 Occ=0.000000D+00 E= 4.318383D-02
MO Center= 4.3D-01, 2.7D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.884937 4 C s 178 4.725467 7 H s
334 -4.471010 15 H s 314 4.234627 13 H s
43 -4.193617 2 C s 103 -4.147919 4 C py
324 -3.651338 14 H s 159 -3.357685 6 C s
162 -2.894213 6 C pz 132 2.575555 5 C py
Vector 50 Occ=0.000000D+00 E= 4.928654D-02
MO Center= 3.2D-01, 2.5D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.882888 8 C s 161 4.720525 6 C py
130 -4.054378 5 C s 344 -3.721043 16 H s
285 -2.920636 11 N s 133 -2.548423 5 C pz
101 -2.309650 4 C s 334 2.242880 15 H s
43 2.101504 2 C s 160 2.094922 6 C px
Vector 51 Occ=0.000000D+00 E= 6.614253D-02
MO Center= 3.4D-01, 3.0D-01, 1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.234581 2 C s 285 -4.342502 11 N s
160 3.632001 6 C px 159 3.192101 6 C s
314 3.055759 13 H s 131 3.026161 5 C px
344 -2.866405 16 H s 46 -2.616262 2 C pz
102 2.614748 4 C px 354 -2.237330 17 H s
Vector 52 Occ=0.000000D+00 E= 7.309416D-02
MO Center= 5.2D-01, -4.1D-01, -9.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.148106 2 C s 285 -4.727503 11 N s
101 -4.534908 4 C s 324 4.314396 14 H s
160 4.066464 6 C px 314 -3.063572 13 H s
103 3.010681 4 C py 159 2.738273 6 C s
364 -2.482143 18 H s 200 2.190747 8 C py
Vector 53 Occ=0.000000D+00 E= 7.722305D-02
MO Center= 1.2D-01, 6.2D-01, -8.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.415235 4 C s 43 -4.893807 2 C s
285 -3.648196 11 N s 130 3.186152 5 C s
198 3.088961 8 C s 374 -2.947068 19 H s
344 2.891549 16 H s 324 -2.763612 14 H s
178 -2.651620 7 H s 160 2.618014 6 C px
Vector 54 Occ=0.000000D+00 E= 8.608172D-02
MO Center= 1.0D-01, -2.2D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.358106 8 C s 43 7.865649 2 C s
101 -7.274843 4 C s 160 7.075277 6 C px
285 -5.704676 11 N s 161 5.259837 6 C py
130 -4.746520 5 C s 200 4.440465 8 C py
159 3.993839 6 C s 131 -3.891974 5 C px
Vector 55 Occ=0.000000D+00 E= 8.925813D-02
MO Center= 1.4D-01, 7.8D-01, -4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.357403 4 C s 161 -5.370299 6 C py
43 -4.981632 2 C s 198 -4.329374 8 C s
160 3.628175 6 C px 104 3.507930 4 C pz
130 3.488631 5 C s 103 -2.392564 4 C py
159 -2.066931 6 C s 199 -1.949558 8 C px
Vector 56 Occ=0.000000D+00 E= 9.554784D-02
MO Center= 4.2D-02, 4.3D-01, 6.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.203329 6 C px 159 3.320365 6 C s
131 -3.107036 5 C px 43 -3.074013 2 C s
101 -2.737667 4 C s 334 2.296878 15 H s
46 2.150137 2 C pz 130 2.040887 5 C s
198 -1.926440 8 C s 364 -1.933636 18 H s
Vector 57 Occ=0.000000D+00 E= 9.945858D-02
MO Center= 3.4D-01, -6.1D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.747943 8 C s 101 11.569878 4 C s
159 -9.736684 6 C s 130 -7.257020 5 C s
43 4.757557 2 C s 131 4.575573 5 C px
178 -3.967874 7 H s 200 3.311036 8 C py
102 2.970575 4 C px 162 2.579102 6 C pz
Vector 58 Occ=0.000000D+00 E= 1.015439D-01
MO Center= -1.6D-01, 2.9D-02, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.382836 4 C s 43 -9.405481 2 C s
159 -7.110930 6 C s 198 4.611401 8 C s
162 4.384205 6 C pz 285 3.236402 11 N s
46 3.127942 2 C pz 104 2.724451 4 C pz
130 -2.475024 5 C s 314 2.425152 13 H s
Vector 59 Occ=0.000000D+00 E= 1.042154D-01
MO Center= 3.9D-01, 1.0D+00, -4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.481501 5 C s 159 6.813253 6 C s
198 -5.923708 8 C s 334 -4.356806 15 H s
199 -3.381823 8 C px 344 -3.393749 16 H s
131 2.817189 5 C px 161 -2.664269 6 C py
285 -2.487030 11 N s 101 2.375901 4 C s
Vector 60 Occ=0.000000D+00 E= 1.107636D-01
MO Center= 5.4D-01, 5.2D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.968110 4 C s 159 -12.554613 6 C s
43 -10.791848 2 C s 178 6.204431 7 H s
198 4.188319 8 C s 344 -4.185679 16 H s
130 -3.650300 5 C s 199 3.247873 8 C px
162 -2.842588 6 C pz 46 2.712831 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.186973D-01
MO Center= -4.9D-01, 5.3D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.722562 8 C s 130 -8.480390 5 C s
159 -7.785117 6 C s 161 7.040846 6 C py
101 6.309329 4 C s 103 -5.333997 4 C py
133 -4.821912 5 C pz 314 4.436119 13 H s
104 4.396894 4 C pz 43 -3.605941 2 C s
Vector 62 Occ=0.000000D+00 E= 1.235896D-01
MO Center= -1.1D-01, 3.4D-01, -6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.103581 4 C s 159 -15.838705 6 C s
131 9.017055 5 C px 130 -5.886817 5 C s
43 -3.589582 2 C s 102 3.523202 4 C px
132 -3.204882 5 C py 200 3.008646 8 C py
285 2.990030 11 N s 354 2.843480 17 H s
Vector 63 Occ=0.000000D+00 E= 1.328373D-01
MO Center= 6.9D-01, 1.6D-01, -2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.309024 8 C s 159 -15.753608 6 C s
130 -12.885274 5 C s 43 -12.327346 2 C s
101 11.053004 4 C s 161 9.691172 6 C py
178 6.938206 7 H s 334 -6.548774 15 H s
132 5.422791 5 C py 162 -4.300634 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.350771D-01
MO Center= 1.9D-01, 5.7D-01, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.183941 4 C s 103 -7.494040 4 C py
324 -7.046736 14 H s 159 -5.980089 6 C s
314 5.639762 13 H s 131 3.576531 5 C px
198 2.978238 8 C s 344 -2.711870 16 H s
199 -2.618908 8 C px 43 -2.389344 2 C s
Vector 65 Occ=0.000000D+00 E= 1.377986D-01
MO Center= 6.9D-01, 1.6D-01, -5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.346138 8 C s 159 -8.280944 6 C s
130 -7.540152 5 C s 160 -6.240424 6 C px
161 6.230554 6 C py 344 -5.640423 16 H s
133 -5.288141 5 C pz 285 4.876062 11 N s
102 4.204061 4 C px 314 3.849659 13 H s
Vector 66 Occ=0.000000D+00 E= 1.425794D-01
MO Center= -5.8D-01, 1.8D-01, -8.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.424507 4 C s 159 -16.089654 6 C s
324 -8.676209 14 H s 43 -6.920624 2 C s
133 5.723512 5 C pz 344 5.117917 16 H s
178 4.783155 7 H s 160 4.673601 6 C px
103 -4.624093 4 C py 161 -3.338638 6 C py
Vector 67 Occ=0.000000D+00 E= 1.450193D-01
MO Center= -5.6D-01, 4.8D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.296845 6 C s 130 11.299628 5 C s
43 -10.455459 2 C s 101 -7.461928 4 C s
131 -6.880489 5 C px 198 -6.527775 8 C s
104 5.203923 4 C pz 102 -4.882641 4 C px
46 4.779070 2 C pz 304 -4.775946 12 H s
Vector 68 Occ=0.000000D+00 E= 1.479058D-01
MO Center= 1.2D+00, 1.2D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.635966 4 C s 43 -10.194167 2 C s
198 9.767821 8 C s 159 -8.693062 6 C s
162 8.241873 6 C pz 178 -8.233387 7 H s
133 -5.052070 5 C pz 104 4.458171 4 C pz
344 -4.143105 16 H s 161 3.868266 6 C py
Vector 69 Occ=0.000000D+00 E= 1.545147D-01
MO Center= -6.7D-01, 2.3D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.924428 5 C s 43 -16.031374 2 C s
198 -15.718476 8 C s 159 13.293599 6 C s
161 -7.946920 6 C py 102 -7.507892 4 C px
324 -6.459568 14 H s 103 -5.485065 4 C py
304 4.679241 12 H s 46 4.363739 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.595281D-01
MO Center= 1.6D-01, 4.1D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.941823 8 C s 159 -11.740350 6 C s
101 11.355947 4 C s 102 10.610098 4 C px
131 8.467790 5 C px 43 7.575480 2 C s
161 -7.407492 6 C py 132 -6.174560 5 C py
314 5.621313 13 H s 200 -4.769705 8 C py
Vector 71 Occ=0.000000D+00 E= 1.626537D-01
MO Center= 1.7D-01, 6.3D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.397045 2 C s 101 -21.068012 4 C s
104 -10.080007 4 C pz 46 -6.862051 2 C pz
159 6.634856 6 C s 161 -5.782206 6 C py
132 5.740389 5 C py 162 -5.095722 6 C pz
198 -4.981778 8 C s 133 4.918022 5 C pz
Vector 72 Occ=0.000000D+00 E= 1.642030D-01
MO Center= 1.5D+00, 1.0D+00, -4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.747933 15 H s 132 -5.727773 5 C py
43 5.670642 2 C s 101 -4.940653 4 C s
344 -4.408621 16 H s 133 -4.282615 5 C pz
160 4.001620 6 C px 364 -3.411139 18 H s
103 3.174357 4 C py 324 3.075922 14 H s
Vector 73 Occ=0.000000D+00 E= 1.798658D-01
MO Center= 1.0D+00, -1.2D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.873887 8 C s 101 -7.095906 4 C s
285 -6.301853 11 N s 159 4.531216 6 C s
288 3.555329 11 N pz 161 3.457410 6 C py
344 -3.385510 16 H s 364 -3.310720 18 H s
162 -2.991547 6 C pz 374 2.978858 19 H s
Vector 74 Occ=0.000000D+00 E= 1.914225D-01
MO Center= 3.2D-01, 9.7D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.605363 4 C s 159 -22.387766 6 C s
131 14.066393 5 C px 130 -10.119829 5 C s
102 9.034889 4 C px 43 7.226206 2 C s
198 6.430545 8 C s 132 -5.587273 5 C py
103 4.348368 4 C py 285 -4.171836 11 N s
Vector 75 Occ=0.000000D+00 E= 1.956717D-01
MO Center= -2.9D-01, 1.5D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.816309 8 C s 101 14.368860 4 C s
43 -11.743670 2 C s 159 -9.140186 6 C s
104 7.340545 4 C pz 130 -6.806933 5 C s
161 5.625083 6 C py 200 5.170274 8 C py
162 4.260651 6 C pz 160 4.196063 6 C px
Vector 76 Occ=0.000000D+00 E= 2.060369D-01
MO Center= 8.3D-01, -3.8D-04, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.180525 8 C s 43 -19.232508 2 C s
101 17.275833 4 C s 161 13.513343 6 C py
159 -11.445007 6 C s 133 -10.005260 5 C pz
104 8.727283 4 C pz 162 7.497067 6 C pz
130 -6.880889 5 C s 199 6.221727 8 C px
Vector 77 Occ=0.000000D+00 E= 2.122751D-01
MO Center= -9.8D-03, 5.0D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.968379 4 C s 159 -18.533768 6 C s
43 -13.137154 2 C s 131 11.641150 5 C px
162 6.979550 6 C pz 198 6.975080 8 C s
133 6.675835 5 C pz 102 6.141535 4 C px
344 4.190790 16 H s 132 -3.727586 5 C py
Vector 78 Occ=0.000000D+00 E= 2.158307D-01
MO Center= 2.0D-01, -2.1D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.382732 8 C s 159 -9.180539 6 C s
130 -8.626355 5 C s 101 8.248202 4 C s
160 5.454194 6 C px 161 5.206137 6 C py
285 -4.782574 11 N s 131 3.968794 5 C px
102 3.466182 4 C px 39 -3.145493 2 C s
Vector 79 Occ=0.000000D+00 E= 2.239178D-01
MO Center= 3.4D-02, -2.1D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.799411 4 C s 43 -20.949421 2 C s
130 10.890839 5 C s 159 -8.998652 6 C s
198 -7.906489 8 C s 161 -7.420726 6 C py
132 -6.927264 5 C py 131 6.634295 5 C px
285 -6.593597 11 N s 104 5.955219 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.324540D-01
MO Center= 6.1D-01, -6.3D-02, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.898613 8 C s 130 -21.555553 5 C s
43 20.294883 2 C s 161 13.400079 6 C py
159 -12.094087 6 C s 133 -7.237224 5 C pz
344 -6.205991 16 H s 131 5.695731 5 C px
102 5.604245 4 C px 200 5.534004 8 C py
Vector 81 Occ=0.000000D+00 E= 2.392540D-01
MO Center= 8.5D-01, -1.8D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.612389 2 C s 130 -11.093767 5 C s
101 -10.978430 4 C s 162 -9.698812 6 C pz
104 -8.197204 4 C pz 178 8.073184 7 H s
102 7.045558 4 C px 131 6.386928 5 C px
126 5.294317 5 C s 46 -5.170917 2 C pz
Vector 82 Occ=0.000000D+00 E= 2.429797D-01
MO Center= 5.0D-01, -2.3D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.766985 2 C s 101 12.228127 4 C s
159 -11.868268 6 C s 131 7.601353 5 C px
102 7.503010 4 C px 160 7.031095 6 C px
130 -6.542221 5 C s 162 5.778615 6 C pz
132 -5.716251 5 C py 133 -4.731408 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.522380D-01
MO Center= -8.7D-01, 6.2D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.121611 2 C s 101 -18.577434 4 C s
159 11.616483 6 C s 103 8.154344 4 C py
104 -5.184591 4 C pz 133 -5.053279 5 C pz
314 -5.062250 13 H s 46 -4.879066 2 C pz
285 -4.848456 11 N s 334 4.537965 15 H s
Vector 84 Occ=0.000000D+00 E= 2.613640D-01
MO Center= 2.0D-01, 1.9D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.477172 4 C s 160 12.816914 6 C px
43 -11.826498 2 C s 198 5.642444 8 C s
104 5.423891 4 C pz 131 -5.253122 5 C px
46 4.352490 2 C pz 199 -3.938853 8 C px
103 3.431770 4 C py 285 -3.218444 11 N s
Vector 85 Occ=0.000000D+00 E= 2.641380D-01
MO Center= -4.5D-01, -5.6D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.575189 2 C s 101 -10.064399 4 C s
198 9.634268 8 C s 130 -8.861277 5 C s
104 -6.033292 4 C pz 126 -5.336948 5 C s
324 -5.199619 14 H s 160 4.908420 6 C px
97 4.162809 4 C s 46 -4.086393 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.711981D-01
MO Center= 1.5D-01, -7.5D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.810394 8 C s 159 -28.848818 6 C s
130 -26.391496 5 C s 101 20.411208 4 C s
285 13.420217 11 N s 161 11.770641 6 C py
43 -7.803456 2 C s 200 6.961396 8 C py
199 5.450319 8 C px 227 -5.397127 9 O s
Vector 87 Occ=0.000000D+00 E= 2.761509D-01
MO Center= 3.1D-01, -5.3D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.532694 6 C s 101 -18.511291 4 C s
160 13.127914 6 C px 130 13.011941 5 C s
131 -11.627329 5 C px 285 -10.641325 11 N s
102 -6.451436 4 C px 178 -5.071293 7 H s
103 -3.484466 4 C py 132 3.458355 5 C py
Vector 88 Occ=0.000000D+00 E= 2.875612D-01
MO Center= 4.0D-02, -2.4D+00, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.520683 11 N s 200 -4.713410 8 C py
198 -4.233457 8 C s 159 -4.051260 6 C s
101 3.591086 4 C s 201 -2.844862 8 C pz
14 2.586389 1 O s 160 -2.257597 6 C px
43 -2.106475 2 C s 353 -2.037752 17 H s
Vector 89 Occ=0.000000D+00 E= 2.901210D-01
MO Center= -7.2D-01, 5.8D-01, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.433733 6 C s 101 12.674701 4 C s
131 9.271062 5 C px 130 -8.652047 5 C s
198 7.998926 8 C s 102 5.695124 4 C px
162 5.694686 6 C pz 103 5.366648 4 C py
132 -5.179099 5 C py 285 -3.758074 11 N s
Vector 90 Occ=0.000000D+00 E= 2.952638D-01
MO Center= 4.2D-01, -7.6D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.946003 8 C s 285 -6.252413 11 N s
256 -3.890693 10 O s 132 3.372286 5 C py
194 3.361104 8 C s 200 3.303050 8 C py
159 3.052236 6 C s 161 3.020840 6 C py
155 -2.769154 6 C s 199 2.672008 8 C px
Vector 91 Occ=0.000000D+00 E= 2.954548D-01
MO Center= -5.4D-01, -6.5D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.659451 4 C s 159 -17.454125 6 C s
198 16.880207 8 C s 43 -10.421115 2 C s
130 -9.795224 5 C s 160 8.978748 6 C px
103 -5.765018 4 C py 161 5.535118 6 C py
324 -4.030356 14 H s 200 3.938303 8 C py
Vector 92 Occ=0.000000D+00 E= 3.034104D-01
MO Center= -2.2D-01, -4.9D-02, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.574234 4 C s 159 -34.115551 6 C s
43 -20.405480 2 C s 130 -11.526924 5 C s
198 10.268060 8 C s 285 9.962241 11 N s
162 8.769438 6 C pz 131 8.590455 5 C px
46 5.689684 2 C pz 39 -4.971979 2 C s
Vector 93 Occ=0.000000D+00 E= 3.053153D-01
MO Center= -3.9D-01, 3.1D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.939243 2 C s 198 -13.423586 8 C s
101 -11.369137 4 C s 161 -9.063116 6 C py
285 -8.472425 11 N s 159 8.258470 6 C s
103 -7.025586 4 C py 160 5.360705 6 C px
314 4.996274 13 H s 130 4.693976 5 C s
Vector 94 Occ=0.000000D+00 E= 3.139549D-01
MO Center= -1.3D+00, 8.7D-01, 5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.493049 4 C s 159 -23.607461 6 C s
198 15.353171 8 C s 43 -11.129269 2 C s
131 8.071911 5 C px 161 6.567231 6 C py
102 6.507799 4 C px 130 -6.020333 5 C s
132 -5.193461 5 C py 104 4.879339 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.296909D-01
MO Center= -1.8D-01, 7.8D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.989633 4 C s 43 -16.571979 2 C s
103 -9.003899 4 C py 130 7.700842 5 C s
159 -7.098749 6 C s 324 -5.018427 14 H s
161 -4.454833 6 C py 314 4.418798 13 H s
334 -4.076115 15 H s 256 -4.002368 10 O s
Vector 96 Occ=0.000000D+00 E= 3.332725D-01
MO Center= -1.0D+00, -1.9D-01, 9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.842745 6 C s 160 7.003789 6 C px
101 -6.536563 4 C s 131 -5.988894 5 C px
178 -6.002093 7 H s 130 4.975318 5 C s
46 3.806295 2 C pz 102 -3.478384 4 C px
17 -3.255690 1 O pz 256 -3.270441 10 O s
Vector 97 Occ=0.000000D+00 E= 3.351521D-01
MO Center= -6.1D-01, 2.6D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.027697 4 C s 159 -8.891729 6 C s
198 8.583544 8 C s 130 -6.338178 5 C s
285 5.473859 11 N s 227 -4.278159 9 O s
126 -3.683059 5 C s 102 3.418041 4 C px
314 -3.258872 13 H s 72 -3.102987 3 O s
Vector 98 Occ=0.000000D+00 E= 3.435081D-01
MO Center= -1.2D-01, -8.7D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 20.683730 11 N s 43 8.720054 2 C s
130 -8.168972 5 C s 101 -8.073351 4 C s
14 -7.239867 1 O s 373 -5.696175 19 H s
303 4.994979 12 H s 353 -4.604222 17 H s
256 4.189510 10 O s 160 -3.960674 6 C px
Vector 99 Occ=0.000000D+00 E= 3.507408D-01
MO Center= -4.5D-01, 8.0D-03, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.157189 6 C s 130 25.276718 5 C s
101 -12.586091 4 C s 43 -12.115632 2 C s
198 -9.471410 8 C s 102 -8.889267 4 C px
160 -8.242271 6 C px 178 -7.162235 7 H s
227 -6.404939 9 O s 177 -5.932118 7 H s
Vector 100 Occ=0.000000D+00 E= 3.609969D-01
MO Center= -5.3D-01, -3.8D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.955447 4 C s 43 -18.271406 2 C s
130 9.008073 5 C s 103 -5.832557 4 C py
324 -5.504297 14 H s 46 4.904572 2 C pz
72 4.800678 3 O s 323 -4.739750 14 H s
162 4.640122 6 C pz 198 4.623722 8 C s
Vector 101 Occ=0.000000D+00 E= 3.743129D-01
MO Center= -2.3D-01, 8.9D-02, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.181951 4 C s 198 -21.806591 8 C s
130 17.782310 5 C s 43 -13.244617 2 C s
256 10.622678 10 O s 132 -7.908919 5 C py
104 6.995737 4 C pz 159 -6.875160 6 C s
200 -6.581978 8 C py 161 -6.198163 6 C py
Vector 102 Occ=0.000000D+00 E= 3.852872D-01
MO Center= -6.6D-01, 7.7D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.456845 6 C s 101 -10.803410 4 C s
43 10.220728 2 C s 132 7.447634 5 C py
161 -5.906871 6 C py 130 5.829651 5 C s
334 -5.664670 15 H s 133 5.498102 5 C pz
126 4.377502 5 C s 256 -4.352749 10 O s
Vector 103 Occ=0.000000D+00 E= 3.948579D-01
MO Center= 9.8D-02, 2.2D-01, -7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.915974 4 C s 159 -16.180056 6 C s
43 -11.147677 2 C s 131 8.581883 5 C px
285 7.625021 11 N s 102 6.339702 4 C px
162 6.331444 6 C pz 14 5.364671 1 O s
198 -4.794660 8 C s 194 4.387330 8 C s
Vector 104 Occ=0.000000D+00 E= 3.985171D-01
MO Center= 3.6D-01, -8.8D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.459474 2 C s 256 -9.528244 10 O s
14 -9.405507 1 O s 198 6.885537 8 C s
130 -6.310916 5 C s 303 6.067717 12 H s
103 -5.178658 4 C py 199 4.824192 8 C px
102 4.233819 4 C px 159 -4.003977 6 C s
Vector 105 Occ=0.000000D+00 E= 4.082129D-01
MO Center= 3.1D-02, -3.1D-01, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.589844 2 C s 285 -13.247881 11 N s
160 8.741279 6 C px 14 -8.582107 1 O s
131 8.153949 5 C px 130 -6.992801 5 C s
104 -6.807384 4 C pz 199 -6.617295 8 C px
159 -6.516470 6 C s 102 5.926758 4 C px
Vector 106 Occ=0.000000D+00 E= 4.217586D-01
MO Center= -5.7D-01, 6.2D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.246348 2 C s 131 8.244897 5 C px
103 8.139701 4 C py 159 -7.951121 6 C s
14 -7.621513 1 O s 39 7.498127 2 C s
227 6.459697 9 O s 72 -6.399468 3 O s
101 6.173453 4 C s 102 5.993353 4 C px
Vector 107 Occ=0.000000D+00 E= 4.328881D-01
MO Center= -1.6D-01, 6.0D-01, -2.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.808181 4 C s 159 -14.023580 6 C s
285 10.180221 11 N s 43 -9.689206 2 C s
97 7.776724 4 C s 39 -4.318992 2 C s
155 -3.778734 6 C s 227 3.712293 9 O s
72 3.671233 3 O s 126 -3.651586 5 C s
Vector 108 Occ=0.000000D+00 E= 4.447084D-01
MO Center= -8.0D-03, 7.3D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.508769 8 C s 43 -9.965856 2 C s
101 8.775068 4 C s 14 8.172731 1 O s
126 6.297942 5 C s 159 -6.182619 6 C s
130 -5.859828 5 C s 161 5.837106 6 C py
200 4.792654 8 C py 97 3.696093 4 C s
Vector 109 Occ=0.000000D+00 E= 4.643525D-01
MO Center= 8.9D-02, 5.1D-01, 4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.324881 8 C s 101 -15.400049 4 C s
161 11.290007 6 C py 130 -11.146020 5 C s
133 -8.310458 5 C pz 72 6.424160 3 O s
103 6.196210 4 C py 155 5.422481 6 C s
194 4.962905 8 C s 344 -4.832453 16 H s
Vector 110 Occ=0.000000D+00 E= 4.664878D-01
MO Center= 2.6D-02, 2.1D-02, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.540364 9 O s 103 -4.952831 4 C py
256 -4.945717 10 O s 159 -4.056401 6 C s
130 -4.000920 5 C s 199 4.019946 8 C px
72 -3.920437 3 O s 198 3.758179 8 C s
43 3.390785 2 C s 195 3.117498 8 C px
Vector 111 Occ=0.000000D+00 E= 4.775989D-01
MO Center= -7.9D-01, 5.8D-01, 2.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.137428 2 C s 198 12.899778 8 C s
14 -10.840063 1 O s 39 10.469322 2 C s
130 -9.776042 5 C s 155 8.144103 6 C s
159 -7.398067 6 C s 72 -6.647774 3 O s
102 5.722086 4 C px 227 -5.690731 9 O s
Vector 112 Occ=0.000000D+00 E= 4.879655D-01
MO Center= 7.2D-01, 2.7D-02, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.766155 4 C s 43 12.118285 2 C s
155 -10.638886 6 C s 285 5.597686 11 N s
126 5.512438 5 C s 14 -4.945764 1 O s
159 4.898662 6 C s 194 4.651363 8 C s
133 -4.591049 5 C pz 198 -4.164084 8 C s
Vector 113 Occ=0.000000D+00 E= 4.954510D-01
MO Center= 4.5D-01, 2.4D-01, -3.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.639722 8 C s 130 -6.813639 5 C s
126 6.189277 5 C s 161 4.944108 6 C py
227 -4.954753 9 O s 353 4.284966 17 H s
101 -4.156922 4 C s 200 3.616755 8 C py
43 3.311496 2 C s 256 -2.903726 10 O s
Vector 114 Occ=0.000000D+00 E= 5.137878D-01
MO Center= 5.6D-01, -5.7D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.261343 8 C s 159 -14.180873 6 C s
101 13.149641 4 C s 130 -11.425596 5 C s
194 9.121501 8 C s 131 6.048724 5 C px
97 5.832893 4 C s 227 -5.659963 9 O s
102 5.080207 4 C px 353 -4.844164 17 H s
center of mass
--------------
x = -0.10467298 y = -0.09446816 z = 0.10977748
moments of inertia (a.u.)
------------------
1481.447328160782 528.668422347622 414.209281583011
528.668422347622 1579.188487639797 -314.856733659556
414.209281583011 -314.856733659556 2276.686381146441
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.022729 2.057457 2.057457 -2.092186
1 0 1 0 0.361235 1.920049 1.920049 -3.478863
1 0 0 1 -1.297370 -2.893801 -2.893801 4.490231
2 2 0 0 -41.359733 -346.175760 -346.175760 650.991787
2 1 1 0 3.866685 136.245997 136.245997 -268.625309
2 1 0 1 3.571022 107.412143 107.412143 -211.253264
2 0 2 0 -53.083082 -312.984754 -312.984754 572.886427
2 0 1 1 -6.345984 -77.132277 -77.132277 147.918569
2 0 0 2 -47.575938 -129.931099 -129.931099 212.286261
Line search:
step= 1.00 grad=-9.5D-04 hess= 3.4D-04 energy= -551.830943 mode=downhill
new step= 1.37 predicted energy= -551.830991
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.85315518 -0.06324465 1.32941327
2 C 6.0000 -1.59901818 1.16352953 0.85873473
3 O 8.0000 -1.71312232 2.12601723 1.57042317
4 C 6.0000 -1.11693520 1.24542821 -0.58158769
5 C 6.0000 0.41896630 1.12502806 -0.71022668
6 C 6.0000 1.11895245 -0.09283593 -0.07309406
7 H 1.0000 0.94392736 -0.06634503 1.00974606
8 C 6.0000 0.56245497 -1.47293764 -0.46273886
9 O 8.0000 -0.61280669 -1.71492676 -0.61483941
10 O 8.0000 1.49065700 -2.43006673 -0.55397787
11 N 7.0000 2.57429961 -0.10597978 -0.26586454
12 H 1.0000 -1.67149721 -0.74095813 0.65591253
13 H 1.0000 -1.41251825 2.22267942 -0.96113813
14 H 1.0000 -1.58867376 0.46339272 -1.17314267
15 H 1.0000 0.87104282 2.01119679 -0.25565087
16 H 1.0000 0.68220591 1.15260370 -1.77261811
17 H 1.0000 2.34637538 -1.98668606 -0.35530363
18 H 1.0000 3.02466543 0.62434178 0.26804854
19 H 1.0000 2.81333929 0.03554969 -1.24095450
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 567.1401294097
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.2146287582 -3.5424379484 4.4380695884
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.32513E-06
Largest S eigenvalue : 7.32513E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.33D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 399.6
Time prior to 1st pass: 399.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8308004461 -1.12D+03 1.69D-04 1.17D-03 405.1
d= 0,ls=0.0,diis 2 -551.8309828142 -1.82D-04 2.36D-05 3.57D-05 410.8
d= 0,ls=0.0,diis 3 -551.8309803547 2.46D-06 1.42D-05 7.24D-05 416.3
d= 0,ls=0.0,diis 4 -551.8309864918 -6.14D-06 4.54D-06 4.53D-06 421.9
d= 0,ls=0.0,diis 5 -551.8309868061 -3.14D-07 1.86D-06 1.21D-06 427.5
Total DFT energy = -551.830986806112
One electron energy = -1877.937699294968
Coulomb energy = 830.837491210487
Exchange-Corr. energy = -71.870908131340
Nuclear repulsion energy = 567.140129409708
Numeric. integr. density = 78.000006513787
Total iterative time = 28.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020189D+01
MO Center= -1.1D+00, 1.2D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565210 4 C s 89 0.452887 4 C s
Vector 11 Occ=2.000000D+00 E=-1.135566D+00
MO Center= 8.4D-01, -1.9D+00, -5.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.399738 10 O s 219 0.259851 9 O s
252 0.245703 10 O s 190 0.228318 8 C s
223 0.150250 9 O s
Vector 12 Occ=2.000000D+00 E=-1.106695D+00
MO Center= -1.7D+00, 6.1D-01, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.414150 1 O s 10 0.251516 1 O s
64 0.245725 3 O s 35 0.225879 2 C s
Vector 13 Occ=2.000000D+00 E=-1.055283D+00
MO Center= 3.1D-01, -1.8D+00, -5.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.407343 9 O s 248 -0.318558 10 O s
223 0.293402 9 O s 252 -0.196815 10 O s
Vector 14 Occ=2.000000D+00 E=-1.022612D+00
MO Center= -1.7D+00, 1.2D+00, 1.3D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.412733 3 O s 6 -0.315209 1 O s
68 0.283138 3 O s 10 -0.199896 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484019D-01
MO Center= 2.2D+00, -1.8D-02, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.432353 11 N s 151 0.227122 6 C s
281 0.223507 11 N s 273 -0.150585 11 N s
Vector 16 Occ=2.000000D+00 E=-8.197488D-01
MO Center= 1.2D-01, 8.8D-01, -4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.309893 5 C s 93 0.271730 4 C s
277 -0.171384 11 N s
Vector 17 Occ=2.000000D+00 E=-7.438398D-01
MO Center= 4.5D-01, 1.8D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294446 6 C s 93 -0.249991 4 C s
277 -0.165794 11 N s 190 0.160558 8 C s
Vector 18 Occ=2.000000D+00 E=-6.733364D-01
MO Center= 9.5D-02, 5.1D-01, -3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297238 5 C s 190 -0.182873 8 C s
93 -0.177717 4 C s 35 -0.170197 2 C s
Vector 19 Occ=2.000000D+00 E=-6.333269D-01
MO Center= 9.9D-01, -1.7D+00, -3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.280494 10 O px 190 -0.192012 8 C s
245 0.191999 10 O px 253 0.182813 10 O px
Vector 20 Occ=2.000000D+00 E=-6.183692D-01
MO Center= -1.4D+00, 2.5D-02, 8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289401 1 O py 35 0.227898 2 C s
4 0.197831 1 O py 12 0.183527 1 O py
Vector 21 Occ=2.000000D+00 E=-5.835817D-01
MO Center= 1.5D+00, -2.1D-01, -2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.181607 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.321405D-01
MO Center= 6.4D-01, 1.1D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.147190 11 N px 35 0.144082 2 C s
190 -0.139720 8 C s 362 -0.133072 18 H s
Vector 23 Occ=2.000000D+00 E=-5.268256D-01
MO Center= 3.4D-01, 2.2D-01, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.172111 11 N px 152 0.166895 6 C px
Vector 24 Occ=2.000000D+00 E=-5.039536D-01
MO Center= 5.0D-02, 3.1D-01, -3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.206068 4 C s 159 -0.192674 6 C s
124 -0.164936 5 C py
Vector 25 Occ=2.000000D+00 E=-4.882562D-01
MO Center= -3.0D-01, -9.3D-01, -3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.244889 9 O px 101 0.221165 4 C s
223 -0.216992 9 O s 216 0.175108 9 O px
224 0.174478 9 O px 191 -0.163048 8 C px
219 -0.156920 9 O s 159 -0.153599 6 C s
Vector 26 Occ=2.000000D+00 E=-4.852019D-01
MO Center= 9.8D-01, -3.9D-01, -2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.177066 11 N pz
Vector 27 Occ=2.000000D+00 E=-4.677315D-01
MO Center= -2.4D-01, -2.5D-01, -9.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.163405 10 O pz 193 0.152096 8 C pz
Vector 28 Occ=2.000000D+00 E=-4.575356D-01
MO Center= -8.3D-01, 6.8D-01, 6.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.174766 3 O s 64 0.169939 3 O s
Vector 29 Occ=2.000000D+00 E=-4.471220D-01
MO Center= -5.8D-01, 9.2D-01, 4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.172724 3 O s 66 0.154251 3 O py
Vector 30 Occ=2.000000D+00 E=-4.168055D-01
MO Center= -6.0D-02, -3.2D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.186835 10 O py 252 -0.161768 10 O s
95 -0.150485 4 C py
Vector 31 Occ=2.000000D+00 E=-4.099668D-01
MO Center= 2.2D-01, 1.2D-01, 9.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.162836 6 C pz
Vector 32 Occ=2.000000D+00 E=-3.999548D-01
MO Center= -2.9D-01, 3.2D-01, -5.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173864 1 O px 94 -0.169424 4 C px
123 0.160354 5 C px 11 0.155077 1 O px
130 0.151793 5 C s
Vector 33 Occ=2.000000D+00 E=-3.926482D-01
MO Center= -5.8D-02, 5.4D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -0.158898 15 H s 43 0.152581 2 C s
Vector 34 Occ=2.000000D+00 E=-3.684470D-01
MO Center= -9.1D-01, 5.2D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.232442 1 O pz 13 0.184599 1 O pz
5 0.161078 1 O pz 10 0.153536 1 O s
Vector 35 Occ=2.000000D+00 E=-3.512379D-01
MO Center= 3.0D-01, -1.8D+00, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.296267 10 O pz 222 0.286490 9 O pz
255 -0.270224 10 O pz 226 0.251567 9 O pz
130 -0.203433 5 C s 247 -0.202268 10 O pz
218 0.195545 9 O pz 198 0.169037 8 C s
Vector 36 Occ=2.000000D+00 E=-3.227873D-01
MO Center= -1.2D+00, 8.0D-01, 1.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.282840 1 O px 11 0.268751 1 O px
65 -0.265244 3 O px 69 -0.230705 3 O px
3 0.193770 1 O px 61 -0.181165 3 O px
Vector 37 Occ=2.000000D+00 E=-3.213394D-01
MO Center= 7.3D-01, -4.1D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.230387 9 O py 225 0.215331 9 O py
283 0.187621 11 N py 279 0.185902 11 N py
217 0.160004 9 O py
Vector 38 Occ=2.000000D+00 E=-3.009549D-01
MO Center= 7.2D-01, -8.0D-01, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.276154 9 O py 225 0.264402 9 O py
279 -0.206102 11 N py 283 -0.200353 11 N py
217 0.192050 9 O py
Vector 39 Occ=2.000000D+00 E=-2.775661D-01
MO Center= -1.6D+00, 1.8D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.388935 4 C s 67 -0.313947 3 O pz
71 -0.286669 3 O pz 159 -0.272930 6 C s
63 -0.217415 3 O pz 66 0.205267 3 O py
43 -0.185833 2 C s 70 0.182528 3 O py
Vector 40 Occ=0.000000D+00 E=-4.634026D-02
MO Center= 1.6D+00, -2.6D-01, -4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.769844 7 H s 101 -0.587460 4 C s
162 -0.559895 6 C pz 344 0.545970 16 H s
198 -0.509295 8 C s 364 0.490695 18 H s
281 -0.464842 11 N s 130 -0.417536 5 C s
43 -0.410578 2 C s 159 -0.378677 6 C s
Vector 41 Occ=0.000000D+00 E=-2.408222D-02
MO Center= 1.7D+00, -3.5D-01, -9.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.628294 6 C s 160 1.364805 6 C px
101 -1.026052 4 C s 285 -0.989768 11 N s
198 0.940625 8 C s 374 -0.911624 19 H s
43 0.742489 2 C s 161 0.727790 6 C py
162 -0.728095 6 C pz 344 -0.696314 16 H s
Vector 42 Occ=0.000000D+00 E=-1.218115D-02
MO Center= 1.8D-01, 1.1D+00, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.112028 4 C s 344 -1.515867 16 H s
159 -1.111291 6 C s 314 -1.028550 13 H s
364 0.786424 18 H s 133 -0.769876 5 C pz
178 0.640643 7 H s 324 -0.506576 14 H s
354 0.462418 17 H s 160 -0.446090 6 C px
Vector 43 Occ=0.000000D+00 E= 7.229547D-05
MO Center= 1.7D+00, 1.2D+00, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.510374 15 H s 314 1.480672 13 H s
374 -1.270739 19 H s 159 -1.126706 6 C s
364 1.045033 18 H s 103 -1.020334 4 C py
43 -0.921868 2 C s 178 0.786526 7 H s
130 -0.780691 5 C s 354 -0.621822 17 H s
Vector 44 Occ=0.000000D+00 E= 3.348294D-03
MO Center= 6.0D-01, -9.4D-01, 3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.024424 8 C s 178 -2.342371 7 H s
101 2.290315 4 C s 159 -1.693109 6 C s
162 1.556632 6 C pz 130 -1.511307 5 C s
324 -1.287282 14 H s 43 1.236907 2 C s
354 -1.132535 17 H s 334 0.995092 15 H s
Vector 45 Occ=0.000000D+00 E= 5.267510D-03
MO Center= -7.1D-01, 1.3D+00, -9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.109922 4 C s 344 -1.392552 16 H s
131 0.959021 5 C px 130 0.949165 5 C s
314 -0.845041 13 H s 334 -0.777766 15 H s
285 -0.772043 11 N s 374 -0.654971 19 H s
102 0.577935 4 C px 364 0.494927 18 H s
Vector 46 Occ=0.000000D+00 E= 2.853981D-02
MO Center= 6.8D-01, 5.7D-01, -6.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.431612 4 C s 159 -6.869027 6 C s
198 4.839022 8 C s 130 -4.382569 5 C s
160 2.662199 6 C px 178 2.591502 7 H s
314 -2.545864 13 H s 344 2.509089 16 H s
364 -1.314867 18 H s 102 1.151423 4 C px
Vector 47 Occ=0.000000D+00 E= 2.888716D-02
MO Center= 4.7D-01, 1.3D-01, -7.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 3.589780 14 H s 314 -2.711343 13 H s
103 2.560524 4 C py 159 2.531400 6 C s
101 -2.242803 4 C s 354 -1.964334 17 H s
130 1.489887 5 C s 364 1.282460 18 H s
334 -1.247043 15 H s 198 -1.166958 8 C s
Vector 48 Occ=0.000000D+00 E= 3.787078D-02
MO Center= -6.1D-02, 2.8D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.703054 2 C s 101 -5.654855 4 C s
344 3.486805 16 H s 334 -3.062103 15 H s
133 2.369620 5 C pz 374 -2.334601 19 H s
130 -2.265293 5 C s 304 -2.250321 12 H s
104 -2.032641 4 C pz 162 -1.914418 6 C pz
Vector 49 Occ=0.000000D+00 E= 4.317891D-02
MO Center= 4.2D-01, 2.8D-01, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.686750 4 C s 178 4.700688 7 H s
334 -4.513888 15 H s 314 4.226756 13 H s
103 -4.129760 4 C py 43 -4.098287 2 C s
324 -3.640763 14 H s 159 -3.192419 6 C s
162 -2.919403 6 C pz 132 2.618092 5 C py
Vector 50 Occ=0.000000D+00 E= 4.928835D-02
MO Center= 3.3D-01, 2.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.779682 8 C s 161 4.695347 6 C py
130 -3.942126 5 C s 344 -3.728679 16 H s
285 -2.892788 11 N s 133 -2.538203 5 C pz
101 -2.322814 4 C s 334 2.241590 15 H s
160 2.075530 6 C px 200 2.043960 8 C py
Vector 51 Occ=0.000000D+00 E= 6.610326D-02
MO Center= 3.5D-01, 3.1D-01, 1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.329138 2 C s 285 -4.427054 11 N s
160 3.690283 6 C px 159 3.305944 6 C s
314 3.036086 13 H s 131 3.016585 5 C px
344 -2.874730 16 H s 46 -2.636793 2 C pz
102 2.615104 4 C px 101 -2.347226 4 C s
Vector 52 Occ=0.000000D+00 E= 7.313628D-02
MO Center= 4.8D-01, -4.0D-01, -9.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.135408 2 C s 101 -4.572810 4 C s
285 -4.594569 11 N s 324 4.380338 14 H s
160 3.916668 6 C px 314 -3.100300 13 H s
103 3.049659 4 C py 159 2.680369 6 C s
364 -2.473313 18 H s 200 2.132995 8 C py
Vector 53 Occ=0.000000D+00 E= 7.724512D-02
MO Center= 1.5D-01, 6.1D-01, -8.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.254699 4 C s 43 -4.807886 2 C s
285 -3.787780 11 N s 130 3.286042 5 C s
374 -2.981024 19 H s 198 2.913178 8 C s
344 2.859321 16 H s 160 2.748541 6 C px
178 -2.651213 7 H s 324 -2.649464 14 H s
Vector 54 Occ=0.000000D+00 E= 8.606960D-02
MO Center= 1.2D-01, -2.6D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.067008 8 C s 43 7.734329 2 C s
101 -7.236801 4 C s 160 7.193671 6 C px
285 -5.770383 11 N s 161 5.041967 6 C py
130 -4.503003 5 C s 200 4.460464 8 C py
159 4.053215 6 C s 131 -3.888299 5 C px
Vector 55 Occ=0.000000D+00 E= 8.916836D-02
MO Center= 1.4D-01, 8.0D-01, -1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.737103 4 C s 161 -5.552971 6 C py
43 -5.285234 2 C s 198 -4.786626 8 C s
104 3.561615 4 C pz 130 3.527407 5 C s
160 3.281236 6 C px 159 -2.393315 6 C s
103 -2.362409 4 C py 199 -1.916904 8 C px
Vector 56 Occ=0.000000D+00 E= 9.529302D-02
MO Center= 3.8D-02, 4.5D-01, 8.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.221682 6 C px 159 3.513116 6 C s
43 -3.308712 2 C s 131 -3.220000 5 C px
101 -3.026203 4 C s 334 2.276098 15 H s
198 -2.182344 8 C s 46 2.151912 2 C pz
130 2.160964 5 C s 364 -1.966685 18 H s
Vector 57 Occ=0.000000D+00 E= 9.931401D-02
MO Center= 3.1D-01, -5.5D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.552237 8 C s 101 10.961010 4 C s
159 -9.186989 6 C s 130 -6.965931 5 C s
43 5.147916 2 C s 131 4.384514 5 C px
178 -3.898304 7 H s 200 3.215004 8 C py
102 2.845497 4 C px 162 2.287727 6 C pz
Vector 58 Occ=0.000000D+00 E= 1.015096D-01
MO Center= -1.4D-01, -2.8D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.866677 4 C s 43 -9.023692 2 C s
159 -7.534843 6 C s 198 5.200933 8 C s
162 4.537766 6 C pz 285 3.343607 11 N s
46 3.073130 2 C pz 130 -2.824158 5 C s
104 2.646690 4 C pz 131 2.478085 5 C px
Vector 59 Occ=0.000000D+00 E= 1.041499D-01
MO Center= 4.1D-01, 9.8D-01, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.664893 5 C s 159 7.094233 6 C s
198 -6.183864 8 C s 334 -4.367691 15 H s
199 -3.438544 8 C px 344 -3.317785 16 H s
161 -2.724375 6 C py 131 2.688973 5 C px
285 -2.550129 11 N s 160 2.195109 6 C px
Vector 60 Occ=0.000000D+00 E= 1.107313D-01
MO Center= 5.1D-01, 5.3D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.194706 4 C s 159 -12.655115 6 C s
43 -10.805782 2 C s 178 6.176866 7 H s
198 4.208841 8 C s 344 -4.194105 16 H s
130 -3.629254 5 C s 199 3.232851 8 C px
162 -2.763954 6 C pz 46 2.706698 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.187874D-01
MO Center= -4.9D-01, 5.5D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.681568 8 C s 130 -8.590407 5 C s
159 -8.194233 6 C s 161 6.947600 6 C py
101 6.652426 4 C s 103 -5.336048 4 C py
133 -4.764749 5 C pz 314 4.506000 13 H s
104 4.343741 4 C pz 43 -3.638784 2 C s
Vector 62 Occ=0.000000D+00 E= 1.235783D-01
MO Center= -9.8D-02, 3.2D-01, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.613644 4 C s 159 -15.419388 6 C s
131 9.038208 5 C px 130 -5.668172 5 C s
102 3.527001 4 C px 43 -3.328406 2 C s
132 -3.309160 5 C py 285 2.956253 11 N s
161 -2.900318 6 C py 200 2.901561 8 C py
Vector 63 Occ=0.000000D+00 E= 1.328356D-01
MO Center= 6.7D-01, 1.7D-01, -2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.854644 8 C s 159 -16.066631 6 C s
130 -13.141780 5 C s 43 -12.502078 2 C s
101 11.248524 4 C s 161 9.939559 6 C py
178 6.839961 7 H s 334 -6.554780 15 H s
132 5.455143 5 C py 162 -4.224194 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.351075D-01
MO Center= 6.6D-02, 6.4D-01, -5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.063622 4 C s 103 -7.733241 4 C py
159 -7.223059 6 C s 324 -7.169421 14 H s
314 5.806784 13 H s 198 4.003802 8 C s
131 3.914082 5 C px 344 -2.874595 16 H s
45 2.523288 2 C py 43 -2.450899 2 C s
Vector 65 Occ=0.000000D+00 E= 1.380742D-01
MO Center= 6.9D-01, 8.9D-02, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.170414 6 C s 198 -7.188611 8 C s
130 7.036312 5 C s 160 6.604348 6 C px
161 -5.876510 6 C py 344 5.678374 16 H s
133 5.452072 5 C pz 285 -4.962696 11 N s
102 -4.076609 4 C px 131 -3.320654 5 C px
Vector 66 Occ=0.000000D+00 E= 1.425435D-01
MO Center= -4.7D-01, 1.5D-01, -9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.833598 4 C s 159 -16.916067 6 C s
324 -8.408402 14 H s 43 -6.409954 2 C s
133 5.363716 5 C pz 344 4.888902 16 H s
178 4.684015 7 H s 103 -4.423052 4 C py
160 4.251318 6 C px 130 -4.026363 5 C s
Vector 67 Occ=0.000000D+00 E= 1.450622D-01
MO Center= -5.6D-01, 5.0D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.456040 6 C s 130 11.285189 5 C s
43 -10.959317 2 C s 198 -6.758516 8 C s
131 -6.609867 5 C px 101 -6.070931 4 C s
104 5.161978 4 C pz 46 4.832658 2 C pz
102 -4.758542 4 C px 304 -4.746968 12 H s
Vector 68 Occ=0.000000D+00 E= 1.475791D-01
MO Center= 1.2D+00, 1.2D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.119191 4 C s 43 -10.378206 2 C s
198 9.283826 8 C s 178 -8.400885 7 H s
162 8.340453 6 C pz 159 -8.038286 6 C s
133 -5.278849 5 C pz 104 4.556905 4 C pz
344 -4.371516 16 H s 161 3.834345 6 C py
Vector 69 Occ=0.000000D+00 E= 1.542509D-01
MO Center= -6.6D-01, 2.5D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.433270 5 C s 198 -15.500824 8 C s
43 -15.421564 2 C s 159 13.318371 6 C s
161 -7.914546 6 C py 102 -7.530255 4 C px
324 -6.484955 14 H s 103 -5.533334 4 C py
304 4.643773 12 H s 46 4.177886 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.595707D-01
MO Center= 1.5D-01, 4.3D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.889623 8 C s 159 11.098251 6 C s
102 -10.671967 4 C px 101 -10.065658 4 C s
43 -9.105476 2 C s 131 -8.479834 5 C px
161 7.652416 6 C py 314 -5.903561 13 H s
132 5.542422 5 C py 200 4.722644 8 C py
Vector 71 Occ=0.000000D+00 E= 1.627069D-01
MO Center= 2.5D-01, 4.7D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.575954 2 C s 101 -22.072968 4 C s
104 -9.699787 4 C pz 46 -6.816359 2 C pz
159 6.791457 6 C s 130 -5.576231 5 C s
161 -5.068214 6 C py 162 -4.623208 6 C pz
198 -4.612001 8 C s 132 4.378908 5 C py
Vector 72 Occ=0.000000D+00 E= 1.638707D-01
MO Center= 1.5D+00, 1.1D+00, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 9.617004 15 H s 132 -7.284616 5 C py
133 -5.228225 5 C pz 344 -4.637965 16 H s
103 4.219663 4 C py 324 3.656563 14 H s
364 -3.607554 18 H s 160 3.292532 6 C px
104 2.676912 4 C pz 162 2.282593 6 C pz
Vector 73 Occ=0.000000D+00 E= 1.799588D-01
MO Center= 1.0D+00, -1.2D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.453285 4 C s 198 -7.485739 8 C s
285 6.374690 11 N s 159 -5.396855 6 C s
288 -3.636591 11 N pz 161 -3.438727 6 C py
344 3.430939 16 H s 364 3.316176 18 H s
162 3.289009 6 C pz 374 -3.026769 19 H s
Vector 74 Occ=0.000000D+00 E= 1.912711D-01
MO Center= 2.8D-01, 9.7D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.817543 4 C s 159 -22.721968 6 C s
131 13.987226 5 C px 130 -10.542298 5 C s
102 9.137354 4 C px 43 7.387588 2 C s
198 7.062025 8 C s 132 -5.457764 5 C py
103 4.261516 4 C py 285 -4.068984 11 N s
Vector 75 Occ=0.000000D+00 E= 1.952370D-01
MO Center= -2.6D-01, 1.3D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.879532 8 C s 101 12.312735 4 C s
43 -11.090532 2 C s 159 -7.921826 6 C s
104 7.139158 4 C pz 130 -6.732499 5 C s
161 5.936971 6 C py 200 5.207914 8 C py
160 4.202715 6 C px 162 4.062414 6 C pz
Vector 76 Occ=0.000000D+00 E= 2.061315D-01
MO Center= 7.6D-01, 2.1D-02, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.957744 8 C s 43 -18.818216 2 C s
101 16.511981 4 C s 161 13.585710 6 C py
159 -10.940772 6 C s 133 -10.260293 5 C pz
104 8.828496 4 C pz 162 7.349677 6 C pz
130 -6.670960 5 C s 199 6.113144 8 C px
Vector 77 Occ=0.000000D+00 E= 2.120095D-01
MO Center= -4.8D-02, 4.6D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.952842 4 C s 159 -18.714306 6 C s
43 -14.551977 2 C s 131 11.477339 5 C px
162 7.214216 6 C pz 198 6.977209 8 C s
133 6.301348 5 C pz 102 5.930042 4 C px
344 4.040147 16 H s 132 -3.730475 5 C py
Vector 78 Occ=0.000000D+00 E= 2.159243D-01
MO Center= 3.1D-01, -1.9D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.083409 8 C s 101 10.953434 4 C s
159 -10.584699 6 C s 130 -8.536143 5 C s
160 5.504163 6 C px 161 5.148464 6 C py
285 -5.077052 11 N s 131 4.786179 5 C px
102 3.776857 4 C px 199 3.254341 8 C px
Vector 79 Occ=0.000000D+00 E= 2.236002D-01
MO Center= 2.5D-02, -2.2D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.069524 4 C s 43 -20.186593 2 C s
130 10.976572 5 C s 159 -8.479266 6 C s
198 -8.470004 8 C s 161 -7.669185 6 C py
132 -6.893031 5 C py 131 6.538057 5 C px
285 -6.423339 11 N s 104 5.793389 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.325551D-01
MO Center= 6.1D-01, -7.0D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.632224 8 C s 130 -21.439033 5 C s
43 20.495296 2 C s 161 13.316333 6 C py
159 -11.906366 6 C s 133 -7.090072 5 C pz
344 -6.144058 16 H s 102 5.548468 4 C px
131 5.536076 5 C px 200 5.510176 8 C py
Vector 81 Occ=0.000000D+00 E= 2.391143D-01
MO Center= 8.5D-01, -1.6D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.453343 2 C s 101 -10.967843 4 C s
130 -10.902988 5 C s 162 -9.700690 6 C pz
104 -8.315958 4 C pz 178 8.116677 7 H s
102 7.127242 4 C px 131 6.639379 5 C px
126 5.225660 5 C s 46 -5.170351 2 C pz
Vector 82 Occ=0.000000D+00 E= 2.428616D-01
MO Center= 4.8D-01, -2.1D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.877704 2 C s 159 -11.381789 6 C s
101 11.296721 4 C s 131 7.752972 5 C px
102 7.605382 4 C px 160 7.049337 6 C px
130 -6.516511 5 C s 162 5.631867 6 C pz
132 -5.584549 5 C py 133 -4.554535 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.528615D-01
MO Center= -8.7D-01, 6.3D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.826011 2 C s 101 -18.415621 4 C s
159 11.474102 6 C s 103 8.188525 4 C py
133 -5.165866 5 C pz 314 -5.046751 13 H s
104 -5.007168 4 C pz 285 -4.851334 11 N s
46 -4.778121 2 C pz 334 4.568126 15 H s
Vector 84 Occ=0.000000D+00 E= 2.615405D-01
MO Center= 1.9D-01, 1.8D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.764707 4 C s 160 12.392076 6 C px
43 -11.326285 2 C s 104 5.234972 4 C pz
198 5.160005 8 C s 131 -4.995227 5 C px
46 4.186166 2 C pz 199 -3.880174 8 C px
103 3.613624 4 C py 285 -3.312930 11 N s
Vector 85 Occ=0.000000D+00 E= 2.642953D-01
MO Center= -4.0D-01, -5.8D-01, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.463893 2 C s 101 -10.276398 4 C s
198 9.387872 8 C s 130 -8.526186 5 C s
104 -6.085624 4 C pz 126 -5.266309 5 C s
160 5.174790 6 C px 324 -5.186095 14 H s
97 4.194607 4 C s 46 -4.010148 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.709749D-01
MO Center= 1.4D-01, -7.5D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.870360 8 C s 159 -28.780893 6 C s
130 -26.218976 5 C s 101 20.402316 4 C s
285 13.184073 11 N s 161 11.728925 6 C py
43 -7.783744 2 C s 200 6.995645 8 C py
227 -5.384722 9 O s 199 5.353893 8 C px
Vector 87 Occ=0.000000D+00 E= 2.761420D-01
MO Center= 3.4D-01, -8.6D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.884595 6 C s 101 -18.521523 4 C s
130 13.464847 5 C s 160 13.361876 6 C px
131 -11.669147 5 C px 285 -10.950517 11 N s
102 -6.440358 4 C px 178 -4.962773 7 H s
103 -3.541576 4 C py 199 -3.552827 8 C px
Vector 88 Occ=0.000000D+00 E= 2.876199D-01
MO Center= 4.1D-02, -2.4D+00, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.781833 11 N s 200 -4.737100 8 C py
198 -4.260006 8 C s 159 -4.107064 6 C s
101 3.493797 4 C s 201 -2.789892 8 C pz
14 2.546368 1 O s 160 -2.387037 6 C px
43 -2.055644 2 C s 353 -2.041831 17 H s
Vector 89 Occ=0.000000D+00 E= 2.896548D-01
MO Center= -7.3D-01, 5.5D-01, 8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.871817 6 C s 101 14.704355 4 C s
131 9.233741 5 C px 130 -9.148968 5 C s
198 9.002267 8 C s 162 5.864571 6 C pz
102 5.767765 4 C px 132 -5.314617 5 C py
103 5.103359 4 C py 285 -3.596435 11 N s
Vector 90 Occ=0.000000D+00 E= 2.950531D-01
MO Center= -7.9D-01, -3.1D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.039793 4 C s 198 17.726505 8 C s
159 -14.987532 6 C s 43 -10.091729 2 C s
160 9.393087 6 C px 130 -9.151649 5 C s
161 6.195439 6 C py 103 -5.437804 4 C py
200 4.711667 8 C py 324 -4.329839 14 H s
Vector 91 Occ=0.000000D+00 E= 2.953310D-01
MO Center= 6.8D-01, -1.1D+00, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.334921 4 C s 159 -8.720014 6 C s
285 5.530331 11 N s 194 -3.517583 8 C s
256 3.272131 10 O s 103 -2.806841 4 C py
155 2.746195 6 C s 43 -2.656795 2 C s
130 -2.655280 5 C s 199 -2.659370 8 C px
Vector 92 Occ=0.000000D+00 E= 3.033203D-01
MO Center= -2.3D-01, -4.9D-02, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.918076 4 C s 159 -34.093260 6 C s
43 -21.033122 2 C s 130 -11.397964 5 C s
198 10.401640 8 C s 285 10.296729 11 N s
162 8.853907 6 C pz 131 8.491029 5 C px
46 5.791677 2 C pz 39 -4.826484 2 C s
Vector 93 Occ=0.000000D+00 E= 3.049812D-01
MO Center= -3.9D-01, 3.2D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.456823 2 C s 198 -13.516796 8 C s
101 -10.563772 4 C s 161 -9.135248 6 C py
285 -8.413775 11 N s 159 7.785777 6 C s
103 -6.836914 4 C py 160 5.313724 6 C px
314 4.874728 13 H s 130 4.681544 5 C s
Vector 94 Occ=0.000000D+00 E= 3.139148D-01
MO Center= -1.3D+00, 8.6D-01, 5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.543445 4 C s 159 -23.447252 6 C s
198 15.131023 8 C s 43 -11.449035 2 C s
131 8.014759 5 C px 161 6.481819 6 C py
102 6.365681 4 C px 130 -5.706961 5 C s
132 -5.085487 5 C py 104 4.933802 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.293989D-01
MO Center= -2.0D-01, 8.0D-02, 6.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.252328 4 C s 43 -15.685063 2 C s
103 -8.995886 4 C py 130 7.363803 5 C s
159 -6.989765 6 C s 324 -5.008801 14 H s
161 -4.565473 6 C py 314 4.418343 13 H s
334 -4.065798 15 H s 256 -3.921250 10 O s
Vector 96 Occ=0.000000D+00 E= 3.330807D-01
MO Center= -9.9D-01, -2.9D-01, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.497874 6 C s 160 7.193211 6 C px
178 -5.853704 7 H s 131 -5.732640 5 C px
101 -4.524801 4 C s 130 4.517409 5 C s
46 3.895387 2 C pz 103 3.325626 4 C py
102 -3.281772 4 C px 256 -3.286885 10 O s
Vector 97 Occ=0.000000D+00 E= 3.356761D-01
MO Center= -6.7D-01, 3.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.321420 4 C s 159 -10.623938 6 C s
198 9.127809 8 C s 130 -7.178680 5 C s
285 5.288402 11 N s 227 -4.362564 9 O s
102 3.931786 4 C px 126 -3.946298 5 C s
72 -3.256585 3 O s 131 3.257957 5 C px
Vector 98 Occ=0.000000D+00 E= 3.437107D-01
MO Center= -1.0D-01, -6.1D-02, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 20.988384 11 N s 43 9.324187 2 C s
130 -8.678004 5 C s 101 -8.191815 4 C s
14 -7.257088 1 O s 373 -5.790618 19 H s
303 4.961785 12 H s 353 -4.681298 17 H s
256 4.190554 10 O s 46 -3.898590 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.505631D-01
MO Center= -4.4D-01, 1.5D-03, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.756367 6 C s 130 25.279784 5 C s
101 -13.468849 4 C s 43 -12.004374 2 C s
198 -9.757523 8 C s 102 -9.033747 4 C px
160 -8.303324 6 C px 178 -7.104114 7 H s
227 -6.366833 9 O s 177 -5.985191 7 H s
Vector 100 Occ=0.000000D+00 E= 3.608485D-01
MO Center= -5.3D-01, -3.6D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.216275 4 C s 43 -18.021314 2 C s
130 9.129829 5 C s 103 -5.899723 4 C py
324 -5.509614 14 H s 46 4.891402 2 C pz
72 4.817890 3 O s 323 -4.652202 14 H s
162 4.562334 6 C pz 198 4.534487 8 C s
Vector 101 Occ=0.000000D+00 E= 3.741987D-01
MO Center= -2.1D-01, 8.5D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.589536 4 C s 198 -21.503526 8 C s
130 17.562318 5 C s 43 -13.587023 2 C s
256 10.781337 10 O s 132 -8.106737 5 C py
104 7.120736 4 C pz 159 -7.094015 6 C s
200 -6.483954 8 C py 131 6.092776 5 C px
Vector 102 Occ=0.000000D+00 E= 3.856816D-01
MO Center= -6.2D-01, 7.2D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.102196 6 C s 43 10.004786 2 C s
101 -8.555307 4 C s 132 6.902569 5 C py
161 -6.314043 6 C py 130 6.067802 5 C s
133 5.778034 5 C pz 334 -5.722807 15 H s
198 -4.593390 8 C s 126 4.434114 5 C s
Vector 103 Occ=0.000000D+00 E= 3.948555D-01
MO Center= 2.4D-02, 2.1D-01, -2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.955098 4 C s 159 -16.621777 6 C s
43 -13.362551 2 C s 131 8.297621 5 C px
285 7.851562 11 N s 162 6.374711 6 C pz
102 6.088323 4 C px 14 5.973007 1 O s
198 -4.824603 8 C s 132 -4.398439 5 C py
Vector 104 Occ=0.000000D+00 E= 3.984893D-01
MO Center= 3.7D-01, -8.4D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.042789 2 C s 256 -9.702668 10 O s
14 -9.324162 1 O s 198 6.250339 8 C s
130 -5.956820 5 C s 303 5.957251 12 H s
103 -5.055626 4 C py 199 4.960511 8 C px
102 4.571160 4 C px 159 -4.082809 6 C s
Vector 105 Occ=0.000000D+00 E= 4.083464D-01
MO Center= 1.3D-02, -3.0D-01, 2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.067890 2 C s 285 -13.299818 11 N s
160 8.636969 6 C px 14 -8.474135 1 O s
131 8.065792 5 C px 130 -6.791085 5 C s
104 -6.670809 4 C pz 199 -6.521055 8 C px
159 -6.372861 6 C s 102 5.918073 4 C px
Vector 106 Occ=0.000000D+00 E= 4.217926D-01
MO Center= -6.1D-01, 6.4D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.472018 2 C s 103 8.366299 4 C py
131 8.239448 5 C px 159 -7.844461 6 C s
14 -7.735226 1 O s 39 7.547993 2 C s
72 -6.367390 3 O s 227 6.339574 9 O s
102 6.107507 4 C px 101 5.827214 4 C s
Vector 107 Occ=0.000000D+00 E= 4.330196D-01
MO Center= -2.0D-01, 6.2D-01, -2.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.444943 4 C s 159 -14.452465 6 C s
285 10.281873 11 N s 43 -9.924837 2 C s
97 7.881578 4 C s 39 -4.506879 2 C s
72 3.783983 3 O s 227 3.646465 9 O s
126 -3.617975 5 C s 155 -3.511181 6 C s
Vector 108 Occ=0.000000D+00 E= 4.440846D-01
MO Center= 2.5D-02, 7.1D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.001030 8 C s 43 -9.511944 2 C s
14 8.214641 1 O s 101 8.086764 4 C s
126 6.381200 5 C s 159 -5.557852 6 C s
161 5.505552 6 C py 130 -5.410294 5 C s
200 4.704932 8 C py 97 3.406809 4 C s
Vector 109 Occ=0.000000D+00 E= 4.645493D-01
MO Center= 4.2D-01, 2.7D-01, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.222536 8 C s 101 -15.016487 4 C s
161 11.808772 6 C py 130 -11.703174 5 C s
133 -8.677648 5 C pz 155 5.543865 6 C s
72 5.442205 3 O s 103 5.310405 4 C py
194 5.054830 8 C s 344 -4.897209 16 H s
Vector 110 Occ=0.000000D+00 E= 4.666384D-01
MO Center= -2.6D-01, 2.7D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.495502 9 O s 103 -5.849894 4 C py
101 5.284637 4 C s 72 -4.976423 3 O s
159 -4.699269 6 C s 256 -4.425985 10 O s
199 3.501158 8 C px 43 3.223199 2 C s
324 -3.189573 14 H s 323 -2.980058 14 H s
Vector 111 Occ=0.000000D+00 E= 4.775561D-01
MO Center= -8.1D-01, 5.6D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.306007 2 C s 198 11.950084 8 C s
14 -10.953505 1 O s 39 10.590131 2 C s
130 -9.354731 5 C s 155 7.516253 6 C s
159 -7.193414 6 C s 72 -6.726766 3 O s
227 -5.995048 9 O s 97 5.701536 4 C s
Vector 112 Occ=0.000000D+00 E= 4.877035D-01
MO Center= 7.0D-01, 5.2D-02, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.039165 4 C s 43 -11.521830 2 C s
155 10.880415 6 C s 285 -5.855310 11 N s
126 -5.642121 5 C s 159 -5.123080 6 C s
194 -4.734012 8 C s 14 4.585715 1 O s
133 4.480363 5 C pz 198 4.318611 8 C s
Vector 113 Occ=0.000000D+00 E= 4.952266D-01
MO Center= 4.6D-01, 2.4D-01, -3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.686605 8 C s 130 -6.609860 5 C s
126 6.232269 5 C s 161 4.823536 6 C py
227 -4.779788 9 O s 353 4.295803 17 H s
200 3.665082 8 C py 101 -3.238928 4 C s
256 -2.937783 10 O s 122 -2.526960 5 C s
Vector 114 Occ=0.000000D+00 E= 5.145153D-01
MO Center= 6.4D-01, -6.2D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.726827 6 C s 198 14.768641 8 C s
101 13.802233 4 C s 130 -11.727997 5 C s
194 8.967352 8 C s 131 6.178877 5 C px
97 5.726739 4 C s 227 -5.629939 9 O s
102 5.167538 4 C px 353 -5.089933 17 H s
center of mass
--------------
x = -0.10645623 y = -0.09542342 z = 0.10900670
moments of inertia (a.u.)
------------------
1481.604385177184 532.652011966432 417.690231015818
532.652011966432 1585.939542202887 -315.142178298616
417.690231015818 -315.142178298616 2285.270299022242
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.028657 2.121643 2.121643 -2.214629
1 0 1 0 0.362440 1.952439 1.952439 -3.542438
1 0 0 1 -1.289588 -2.863829 -2.863829 4.438070
2 2 0 0 -41.358346 -348.161444 -348.161444 654.964542
2 1 1 0 3.960306 137.307657 137.307657 -270.655008
2 1 0 1 3.627924 108.341343 108.341343 -213.054761
2 0 2 0 -53.213908 -313.277925 -313.277925 573.341943
2 0 1 1 -6.393856 -77.231247 -77.231247 148.068639
2 0 0 2 -47.533733 -129.712322 -129.712322 211.890911
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.501955 -0.119515 2.512227 0.002727 0.006846 -0.003711
2 C -3.021706 2.198752 1.622773 -0.003966 -0.005856 0.001284
3 O -3.237332 4.017590 2.967669 0.000606 -0.002747 -0.000588
4 C -2.110701 2.353518 -1.099041 -0.001920 0.002864 0.001381
5 C 0.791732 2.125995 -1.342134 -0.000488 -0.000733 0.001264
6 C 2.114514 -0.175434 -0.138128 0.003157 0.000312 -0.005061
7 H 1.783764 -0.125374 1.908143 -0.001193 -0.001732 0.001137
8 C 1.062886 -2.783449 -0.874450 -0.003678 0.003492 0.000892
9 O -1.158037 -3.240742 -1.161878 0.000808 -0.000584 -0.001073
10 O 2.816933 -4.592160 -1.046866 0.001620 -0.003694 0.000088
11 N 4.864721 -0.200273 -0.502411 0.000088 0.001382 0.001001
12 H -3.158672 -1.400208 1.239495 -0.000791 0.000811 0.002588
13 H -2.669272 4.200255 -1.816288 0.000133 0.001580 0.000197
14 H -3.002158 0.875685 -2.216918 0.000908 -0.002153 0.001112
15 H 1.646032 3.800611 -0.483110 0.000300 0.001243 0.000716
16 H 1.289182 2.178105 -3.349763 0.001491 -0.000075 -0.000800
17 H 4.434007 -3.754292 -0.671427 0.000999 0.001200 0.000541
18 H 5.715789 1.179835 0.506538 -0.000979 0.000595 -0.001265
19 H 5.316440 0.067179 -2.345064 0.000177 -0.002752 0.000296
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.98 |
----------------------------------------
| WALL | 0.01 | 11.00 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -551.83098681 -6.5D-04 0.00780 0.00122 0.03310 0.10513 444.3
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 1.33832 -0.00780
2 Stretch 1 12 0.97257 -0.00251
3 Stretch 2 3 1.20246 -0.00260
4 Stretch 2 4 1.52107 0.00008
5 Stretch 4 5 1.54597 0.00257
6 Stretch 4 13 1.08924 0.00132
7 Stretch 4 14 1.08814 0.00055
8 Stretch 5 6 1.54244 0.00047
9 Stretch 5 15 1.09376 0.00143
10 Stretch 5 16 1.09487 0.00114
11 Stretch 6 7 1.09721 0.00127
12 Stretch 6 8 1.53824 -0.00039
13 Stretch 6 11 1.46812 -0.00071
14 Stretch 8 9 1.20952 -0.00053
15 Stretch 8 10 1.33641 0.00356
16 Stretch 10 17 0.98403 0.00151
17 Stretch 11 18 1.01058 -0.00068
18 Stretch 11 19 1.01389 -0.00063
19 Bend 1 2 3 120.50056 -0.00150
20 Bend 1 2 4 116.26760 0.00180
21 Bend 2 1 12 111.08379 0.00127
22 Bend 2 4 5 112.92161 0.00107
23 Bend 2 4 13 106.99317 -0.00051
24 Bend 2 4 14 109.79661 -0.00030
25 Bend 3 2 4 123.19028 -0.00032
26 Bend 4 5 6 118.55369 0.00006
27 Bend 4 5 15 108.23709 -0.00046
28 Bend 4 5 16 108.52049 0.00075
29 Bend 5 4 13 108.08790 -0.00014
30 Bend 5 4 14 109.23812 -0.00078
31 Bend 5 6 7 108.43341 -0.00065
32 Bend 5 6 8 116.07745 0.00093
33 Bend 5 6 11 113.74720 0.00058
34 Bend 6 5 15 106.28800 0.00037
35 Bend 6 5 16 108.15516 -0.00070
36 Bend 6 8 9 124.25551 0.00115
37 Bend 6 8 10 114.11625 -0.00111
38 Bend 6 11 18 111.46513 -0.00050
39 Bend 6 11 19 111.02311 0.00053
40 Bend 7 6 8 102.35328 -0.00021
41 Bend 7 6 11 106.73412 0.00030
42 Bend 8 6 11 108.50185 -0.00106
43 Bend 8 10 17 105.51562 -0.00062
44 Bend 9 8 10 121.53401 -0.00003
45 Bend 13 4 14 109.73800 0.00069
46 Bend 15 5 16 106.46920 -0.00005
47 Bend 18 11 19 107.58735 0.00021
48 Torsion 1 2 4 5 -88.20748 0.00048
49 Torsion 1 2 4 13 152.99543 0.00036
50 Torsion 1 2 4 14 33.96191 -0.00001
51 Torsion 2 4 5 6 53.95995 0.00032
52 Torsion 2 4 5 15 -67.07052 0.00016
53 Torsion 2 4 5 16 177.76762 0.00007
54 Torsion 3 2 1 12 -176.89947 0.00021
55 Torsion 3 2 4 5 89.45402 0.00005
56 Torsion 3 2 4 13 -29.34307 -0.00007
57 Torsion 3 2 4 14 -148.37660 -0.00044
58 Torsion 4 2 1 12 0.82928 -0.00018
59 Torsion 4 5 6 7 -61.81255 0.00054
60 Torsion 4 5 6 8 52.65569 0.00038
61 Torsion 4 5 6 11 179.61857 0.00025
62 Torsion 5 6 8 9 -38.32965 0.00070
63 Torsion 5 6 8 10 145.16277 0.00071
64 Torsion 5 6 11 18 69.55982 -0.00087
65 Torsion 5 6 11 19 -50.37091 -0.00115
66 Torsion 6 5 4 13 172.11916 0.00024
67 Torsion 6 5 4 14 -68.52227 0.00054
68 Torsion 6 8 10 17 -1.09262 0.00010
69 Torsion 7 6 5 15 60.20542 0.00028
70 Torsion 7 6 5 16 174.19957 0.00008
71 Torsion 7 6 8 9 79.54692 0.00024
72 Torsion 7 6 8 10 -96.96066 0.00025
73 Torsion 7 6 11 18 -49.97848 -0.00061
74 Torsion 7 6 11 19 -169.90920 -0.00089
75 Torsion 8 6 5 15 174.67367 0.00012
76 Torsion 8 6 5 16 -71.33218 -0.00008
77 Torsion 8 6 11 18 -159.62321 -0.00004
78 Torsion 8 6 11 19 80.44606 -0.00033
79 Torsion 9 8 6 11 -167.86471 0.00008
80 Torsion 9 8 10 17 -177.70602 0.00006
81 Torsion 10 8 6 11 15.62771 0.00009
82 Torsion 11 6 5 15 -58.36345 -0.00001
83 Torsion 11 6 5 16 55.63069 -0.00021
84 Torsion 13 4 5 15 51.08869 0.00008
85 Torsion 13 4 5 16 -64.07318 -0.00001
86 Torsion 14 4 5 15 170.44726 0.00038
87 Torsion 14 4 5 16 55.28539 0.00029
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.20286E-06
Largest S eigenvalue : 7.20286E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.20D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 439.5
Time prior to 1st pass: 439.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8297965512 -1.12D+03 4.69D-04 1.03D-02 445.1
d= 0,ls=0.0,diis 2 -551.8315137680 -1.72D-03 6.18D-05 2.55D-04 450.7
d= 0,ls=0.0,diis 3 -551.8314960763 1.77D-05 3.62D-05 5.71D-04 456.2
d= 0,ls=0.0,diis 4 -551.8315434667 -4.74D-05 1.08D-05 3.40D-05 461.8
d= 0,ls=0.0,diis 5 -551.8315460529 -2.59D-06 4.91D-06 5.28D-06 467.4
d= 0,ls=0.0,diis 6 -551.8315465212 -4.68D-07 1.22D-06 3.64D-07 473.0
Total DFT energy = -551.831546521165
One electron energy = -1878.562243680278
Coulomb energy = 831.153552620712
Exchange-Corr. energy = -71.873639648942
Nuclear repulsion energy = 567.450784187342
Numeric. integr. density = 78.000019842071
Total iterative time = 33.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020149D+01
MO Center= -1.1D+00, 1.2D+00, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565208 4 C s 89 0.452889 4 C s
Vector 11 Occ=2.000000D+00 E=-1.137449D+00
MO Center= 8.4D-01, -2.0D+00, -5.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.401118 10 O s 219 0.258789 9 O s
252 0.246327 10 O s 190 0.227481 8 C s
Vector 12 Occ=2.000000D+00 E=-1.103846D+00
MO Center= -1.7D+00, 5.9D-01, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.415242 1 O s 10 0.251750 1 O s
64 0.243282 3 O s 35 0.225980 2 C s
Vector 13 Occ=2.000000D+00 E=-1.057043D+00
MO Center= 3.0D-01, -1.8D+00, -4.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.408018 9 O s 248 -0.316650 10 O s
223 0.293520 9 O s 252 -0.196049 10 O s
Vector 14 Occ=2.000000D+00 E=-1.020213D+00
MO Center= -1.7D+00, 1.2D+00, 1.3D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.414322 3 O s 6 -0.313015 1 O s
68 0.284926 3 O s 10 -0.198678 1 O s
Vector 15 Occ=2.000000D+00 E=-9.488485D-01
MO Center= 2.2D+00, -1.3D-02, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.432542 11 N s 151 0.227152 6 C s
281 0.223834 11 N s 273 -0.150699 11 N s
Vector 16 Occ=2.000000D+00 E=-8.198195D-01
MO Center= 1.2D-01, 8.8D-01, -4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.310881 5 C s 93 0.271049 4 C s
277 -0.171279 11 N s
Vector 17 Occ=2.000000D+00 E=-7.438444D-01
MO Center= 4.6D-01, 1.8D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.295311 6 C s 93 -0.250413 4 C s
277 -0.165598 11 N s 190 0.160792 8 C s
Vector 18 Occ=2.000000D+00 E=-6.732063D-01
MO Center= 9.2D-02, 4.9D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.295799 5 C s 190 -0.185474 8 C s
93 -0.180896 4 C s 35 -0.168692 2 C s
Vector 19 Occ=2.000000D+00 E=-6.355150D-01
MO Center= 1.0D+00, -1.7D+00, -4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.282677 10 O px 245 0.193558 10 O px
190 -0.191724 8 C s 253 0.184066 10 O px
Vector 20 Occ=2.000000D+00 E=-6.156267D-01
MO Center= -1.4D+00, 4.4D-02, 8.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289630 1 O py 35 0.232185 2 C s
4 0.197934 1 O py 12 0.184615 1 O py
Vector 21 Occ=2.000000D+00 E=-5.838701D-01
MO Center= 1.5D+00, -2.2D-01, -2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.184097 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.335222D-01
MO Center= 7.4D-01, 6.4D-03, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.157345 11 N px 190 0.150288 8 C s
Vector 23 Occ=2.000000D+00 E=-5.269232D-01
MO Center= 2.7D-01, 2.8D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.163330 11 N px 152 0.162431 6 C px
Vector 24 Occ=2.000000D+00 E=-5.042007D-01
MO Center= 6.5D-02, 2.7D-01, -4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.196746 4 C s 159 -0.190428 6 C s
124 -0.163254 5 C py
Vector 25 Occ=2.000000D+00 E=-4.895110D-01
MO Center= -3.2D-01, -9.8D-01, -3.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.253829 9 O px 223 -0.210996 9 O s
191 -0.187407 8 C px 224 0.184835 9 O px
216 0.181337 9 O px 101 0.162938 4 C s
219 -0.158277 9 O s
Vector 26 Occ=2.000000D+00 E=-4.859976D-01
MO Center= 9.8D-01, -4.0D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.180881 11 N pz 101 0.170011 4 C s
Vector 27 Occ=2.000000D+00 E=-4.672319D-01
MO Center= -2.0D-01, -2.3D-01, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.162629 10 O pz
Vector 28 Occ=2.000000D+00 E=-4.570148D-01
MO Center= -8.1D-01, 7.0D-01, 6.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.166135 3 O s 64 0.162629 3 O s
Vector 29 Occ=2.000000D+00 E=-4.469601D-01
MO Center= -6.5D-01, 9.7D-01, 5.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.181041 3 O s 66 0.163317 3 O py
Vector 30 Occ=2.000000D+00 E=-4.171437D-01
MO Center= 6.3D-02, -5.1D-01, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.196338 10 O py 252 -0.167519 10 O s
254 0.152842 10 O py
Vector 31 Occ=2.000000D+00 E=-4.088824D-01
MO Center= 1.2D-01, 2.7D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.168353 6 C pz
Vector 32 Occ=2.000000D+00 E=-4.003775D-01
MO Center= -4.0D-01, 4.0D-01, -1.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.182654 1 O px 94 -0.170228 4 C px
123 0.163072 5 C px 11 0.161990 1 O px
130 0.157094 5 C s
Vector 33 Occ=2.000000D+00 E=-3.927158D-01
MO Center= -2.0D-02, 5.2D-01, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -0.156854 15 H s
Vector 34 Occ=2.000000D+00 E=-3.670390D-01
MO Center= -8.9D-01, 4.6D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.226736 1 O pz 13 0.180852 1 O pz
5 0.157149 1 O pz 10 0.150565 1 O s
Vector 35 Occ=2.000000D+00 E=-3.521560D-01
MO Center= 2.4D-01, -1.7D+00, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.293115 10 O pz 222 0.284207 9 O pz
255 -0.266964 10 O pz 226 0.248969 9 O pz
247 -0.200058 10 O pz 218 0.193854 9 O pz
130 -0.183399 5 C s
Vector 36 Occ=2.000000D+00 E=-3.233325D-01
MO Center= 1.1D+00, -5.5D-01, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.220343 9 O py 283 0.217245 11 N py
279 0.215910 11 N py 225 0.207777 9 O py
217 0.153119 9 O py
Vector 37 Occ=2.000000D+00 E=-3.209347D-01
MO Center= -1.6D+00, 8.9D-01, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.283045 3 O px 7 0.268645 1 O px
11 0.256935 1 O px 69 -0.245553 3 O px
61 -0.193465 3 O px 3 0.184233 1 O px
Vector 38 Occ=2.000000D+00 E=-3.007209D-01
MO Center= 7.5D-01, -7.5D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.269170 9 O py 225 0.257753 9 O py
279 -0.212334 11 N py 283 -0.207156 11 N py
217 0.187147 9 O py
Vector 39 Occ=2.000000D+00 E=-2.763111D-01
MO Center= -1.6D+00, 1.8D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.387126 4 C s 67 -0.313310 3 O pz
71 -0.286276 3 O pz 159 -0.276541 6 C s
63 -0.217022 3 O pz 66 0.205234 3 O py
43 -0.185673 2 C s 70 0.182524 3 O py
Vector 40 Occ=0.000000D+00 E=-4.641803D-02
MO Center= 1.6D+00, -2.7D-01, -4.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.768045 7 H s 101 -0.556897 4 C s
162 -0.546361 6 C pz 344 0.538314 16 H s
364 0.491463 18 H s 198 -0.468786 8 C s
281 -0.461515 11 N s 130 -0.440857 5 C s
43 -0.437652 2 C s 159 -0.404959 6 C s
Vector 41 Occ=0.000000D+00 E=-2.456899D-02
MO Center= 1.7D+00, -3.5D-01, -9.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.625790 6 C s 160 1.335983 6 C px
101 -1.003555 4 C s 285 -0.961826 11 N s
198 0.914639 8 C s 374 -0.906464 19 H s
43 0.785536 2 C s 162 -0.724025 6 C pz
161 0.704469 6 C py 344 -0.693698 16 H s
Vector 42 Occ=0.000000D+00 E=-1.243644D-02
MO Center= 2.1D-01, 1.1D+00, -6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.262193 4 C s 344 -1.530237 16 H s
159 -1.192521 6 C s 314 -1.001060 13 H s
364 0.796115 18 H s 133 -0.764205 5 C pz
178 0.634927 7 H s 324 -0.531381 14 H s
354 0.454963 17 H s 97 0.403126 4 C s
Vector 43 Occ=0.000000D+00 E= 8.840639D-05
MO Center= 1.7D+00, 1.1D+00, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.411297 13 H s 334 1.403018 15 H s
374 -1.313631 19 H s 159 -1.134803 6 C s
364 1.052597 18 H s 103 -0.960776 4 C py
178 0.874585 7 H s 43 -0.842469 2 C s
130 -0.710943 5 C s 354 -0.620725 17 H s
Vector 44 Occ=0.000000D+00 E= 3.362641D-03
MO Center= 9.2D-01, -8.7D-01, 2.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.963832 8 C s 178 -2.309354 7 H s
101 1.918175 4 C s 159 -1.692729 6 C s
130 -1.627551 5 C s 162 1.536147 6 C pz
324 -1.320480 14 H s 354 -1.202038 17 H s
334 1.151596 15 H s 43 1.076560 2 C s
Vector 45 Occ=0.000000D+00 E= 5.693532D-03
MO Center= -1.0D+00, 1.4D+00, -8.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.472983 4 C s 344 -1.383162 16 H s
131 1.064840 5 C px 314 -0.860870 13 H s
130 0.793044 5 C s 285 -0.767691 11 N s
334 -0.747013 15 H s 102 0.639140 4 C px
43 0.567146 2 C s 159 -0.498357 6 C s
Vector 46 Occ=0.000000D+00 E= 2.833306D-02
MO Center= 1.1D+00, 2.9D-01, -9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.437341 4 C s 159 -3.940200 6 C s
314 -3.571632 13 H s 198 3.238821 8 C s
130 -2.543660 5 C s 103 2.232037 4 C py
354 -2.121419 17 H s 324 1.902536 14 H s
344 1.841301 16 H s 178 1.674054 7 H s
Vector 47 Occ=0.000000D+00 E= 2.870195D-02
MO Center= 1.1D-01, 4.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.464968 4 C s 159 -6.233530 6 C s
198 3.755083 8 C s 130 -3.608699 5 C s
324 -3.066156 14 H s 160 2.377607 6 C px
178 2.091093 7 H s 364 -1.856538 18 H s
344 1.660880 16 H s 103 -1.398396 4 C py
Vector 48 Occ=0.000000D+00 E= 3.813592D-02
MO Center= -4.5D-02, 2.8D-01, -3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.681381 2 C s 101 -5.142989 4 C s
344 3.656350 16 H s 334 -2.982745 15 H s
130 -2.446233 5 C s 374 -2.438491 19 H s
133 2.386855 5 C pz 304 -2.284678 12 H s
104 -2.006081 4 C pz 162 -1.866816 6 C pz
Vector 49 Occ=0.000000D+00 E= 4.296738D-02
MO Center= 4.2D-01, 3.4D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.687901 7 H s 334 -4.693235 15 H s
314 4.263410 13 H s 101 4.111027 4 C s
103 -4.110697 4 C py 43 -3.863626 2 C s
324 -3.660758 14 H s 162 -3.035598 6 C pz
159 -2.791935 6 C s 132 2.746281 5 C py
Vector 50 Occ=0.000000D+00 E= 4.990474D-02
MO Center= 2.5D-01, 1.5D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.975495 8 C s 161 4.713318 6 C py
130 -4.055340 5 C s 344 -3.548227 16 H s
285 -3.023559 11 N s 101 -2.680157 4 C s
133 -2.391918 5 C pz 43 2.365741 2 C s
160 2.307372 6 C px 200 2.226142 8 C py
Vector 51 Occ=0.000000D+00 E= 6.603672D-02
MO Center= 4.1D-01, 3.1D-01, 1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.389140 2 C s 285 -4.577042 11 N s
160 3.800086 6 C px 159 3.622333 6 C s
131 3.044368 5 C px 314 2.963725 13 H s
344 -2.916144 16 H s 46 -2.612626 2 C pz
102 2.591558 4 C px 101 -2.435078 4 C s
Vector 52 Occ=0.000000D+00 E= 7.303133D-02
MO Center= 4.1D-01, -3.8D-01, -9.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.147552 2 C s 101 -4.644430 4 C s
324 4.530704 14 H s 285 -4.329021 11 N s
160 3.656240 6 C px 314 -3.267578 13 H s
103 3.168577 4 C py 159 2.635494 6 C s
364 -2.429247 18 H s 344 -2.197535 16 H s
Vector 53 Occ=0.000000D+00 E= 7.753413D-02
MO Center= 1.9D-01, 5.8D-01, -8.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.799890 4 C s 43 -4.476083 2 C s
285 -4.082524 11 N s 130 3.446779 5 C s
374 -3.061832 19 H s 160 3.012710 6 C px
344 2.869496 16 H s 198 2.825218 8 C s
178 -2.754076 7 H s 324 -2.560497 14 H s
Vector 54 Occ=0.000000D+00 E= 8.628494D-02
MO Center= 1.0D-01, -3.2D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.844441 8 C s 43 7.349593 2 C s
101 -7.321369 4 C s 160 7.314557 6 C px
285 -5.732454 11 N s 159 4.398146 6 C s
161 4.382554 6 C py 200 4.325565 8 C py
131 -3.943166 5 C px 130 -3.894303 5 C s
Vector 55 Occ=0.000000D+00 E= 8.916274D-02
MO Center= 1.6D-01, 8.5D-01, 4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.701170 4 C s 161 -5.991823 6 C py
43 -5.829707 2 C s 198 -5.729082 8 C s
130 3.670003 5 C s 104 3.614497 4 C pz
159 -3.336419 6 C s 160 2.347063 6 C px
103 -2.240491 4 C py 131 1.775607 5 C px
Vector 56 Occ=0.000000D+00 E= 9.557240D-02
MO Center= 6.6D-02, 5.0D-01, 4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.042113 6 C px 159 2.821811 6 C s
131 -2.805425 5 C px 43 -2.398981 2 C s
101 -2.318681 4 C s 334 2.200690 15 H s
46 2.122035 2 C pz 162 -1.861925 6 C pz
364 -1.848312 18 H s 103 -1.738677 4 C py
Vector 57 Occ=0.000000D+00 E= 9.912718D-02
MO Center= 3.1D-01, -5.5D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.238602 8 C s 101 11.154718 4 C s
159 -9.514910 6 C s 130 -7.013330 5 C s
43 5.338744 2 C s 131 4.471810 5 C px
178 -3.844273 7 H s 200 3.437411 8 C py
102 2.840598 4 C px 162 2.244756 6 C pz
Vector 58 Occ=0.000000D+00 E= 1.015478D-01
MO Center= -9.6D-02, -3.4D-02, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.692380 4 C s 43 -8.756485 2 C s
159 -7.905814 6 C s 198 5.719303 8 C s
162 4.553138 6 C pz 285 3.513922 11 N s
130 -3.139728 5 C s 46 2.993530 2 C pz
104 2.572799 4 C pz 131 2.491599 5 C px
Vector 59 Occ=0.000000D+00 E= 1.043305D-01
MO Center= 4.1D-01, 9.5D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.494461 5 C s 159 6.798578 6 C s
198 -6.119768 8 C s 334 -4.425206 15 H s
199 -3.431650 8 C px 344 -3.287500 16 H s
131 2.851681 5 C px 161 -2.830125 6 C py
101 2.568611 4 C s 285 -2.346736 11 N s
Vector 60 Occ=0.000000D+00 E= 1.110697D-01
MO Center= 4.9D-01, 5.1D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.531739 4 C s 159 -13.354345 6 C s
43 -11.109278 2 C s 178 6.310271 7 H s
198 4.633369 8 C s 344 -4.114094 16 H s
130 -3.845581 5 C s 199 3.270806 8 C px
46 2.773471 2 C pz 162 -2.655325 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.195080D-01
MO Center= -4.8D-01, 5.8D-01, -2.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.128464 8 C s 130 -7.979920 5 C s
159 -7.341278 6 C s 161 6.656001 6 C py
103 -5.613712 4 C py 101 5.413449 4 C s
133 -4.698679 5 C pz 314 4.694260 13 H s
104 4.089854 4 C pz 132 3.497308 5 C py
Vector 62 Occ=0.000000D+00 E= 1.240711D-01
MO Center= -1.1D-01, 3.6D-01, -6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.769799 4 C s 159 -15.952726 6 C s
131 9.203672 5 C px 130 -6.060933 5 C s
102 3.561988 4 C px 132 -3.359651 5 C py
285 3.156489 11 N s 200 3.054794 8 C py
162 2.860129 6 C pz 43 -2.842110 2 C s
Vector 63 Occ=0.000000D+00 E= 1.330162D-01
MO Center= 6.3D-01, 1.8D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.309435 8 C s 159 -14.914161 6 C s
130 -12.548495 5 C s 43 -12.022932 2 C s
161 9.772638 6 C py 101 9.339242 4 C s
178 6.379294 7 H s 334 -6.393762 15 H s
132 5.145690 5 C py 162 -4.512798 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.349234D-01
MO Center= 5.3D-02, 5.8D-01, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.234518 4 C s 159 -10.277330 6 C s
103 -7.994630 4 C py 324 -6.953547 14 H s
198 6.915582 8 C s 314 5.736083 13 H s
131 4.169715 5 C px 130 -3.755963 5 C s
43 -3.685852 2 C s 45 2.934237 2 C py
Vector 65 Occ=0.000000D+00 E= 1.381508D-01
MO Center= 8.2D-01, -1.6D-02, -5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.233901 6 C s 198 -6.784619 8 C s
130 6.407015 5 C s 160 6.213902 6 C px
161 -5.641153 6 C py 344 5.482192 16 H s
133 5.271517 5 C pz 285 -4.786474 11 N s
102 -3.952195 4 C px 314 -3.262796 13 H s
Vector 66 Occ=0.000000D+00 E= 1.425418D-01
MO Center= -5.3D-01, 2.0D-01, -9.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.828166 4 C s 159 -17.149913 6 C s
324 -8.142599 14 H s 43 -7.854185 2 C s
133 5.360857 5 C pz 344 5.178764 16 H s
160 4.392266 6 C px 103 -4.149551 4 C py
178 4.061010 7 H s 198 3.573853 8 C s
Vector 67 Occ=0.000000D+00 E= 1.449368D-01
MO Center= -5.4D-01, 4.9D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.046466 6 C s 130 -12.545006 5 C s
43 12.216687 2 C s 198 7.513224 8 C s
131 6.641685 5 C px 46 -5.290841 2 C pz
102 5.264900 4 C px 199 5.187374 8 C px
104 -5.139092 4 C pz 101 4.838480 4 C s
Vector 68 Occ=0.000000D+00 E= 1.468860D-01
MO Center= 1.2D+00, 1.6D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.585880 4 C s 43 -10.517758 2 C s
198 9.211121 8 C s 178 -8.628981 7 H s
162 8.389638 6 C pz 159 -7.015771 6 C s
133 -5.565897 5 C pz 344 -4.640032 16 H s
104 4.554781 4 C pz 161 4.176746 6 C py
Vector 69 Occ=0.000000D+00 E= 1.547805D-01
MO Center= -5.4D-01, 3.2D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.128852 5 C s 198 -14.682495 8 C s
159 14.385273 6 C s 43 -13.082422 2 C s
102 -8.016725 4 C px 161 -7.495459 6 C py
324 -6.388020 14 H s 103 -5.131118 4 C py
304 4.727247 12 H s 46 3.660508 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.596629D-01
MO Center= 1.6D-01, 4.9D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.302993 8 C s 101 -9.362096 4 C s
102 -9.309656 4 C px 159 8.647791 6 C s
161 8.483853 6 C py 131 -7.995762 5 C px
43 -7.302480 2 C s 314 -6.628990 13 H s
200 5.060540 8 C py 132 4.184347 5 C py
Vector 71 Occ=0.000000D+00 E= 1.622682D-01
MO Center= 7.7D-01, 6.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.847033 2 C s 101 -12.643530 4 C s
130 -8.253750 5 C s 102 5.912553 4 C px
104 -5.843067 4 C pz 46 -5.582834 2 C pz
160 5.052145 6 C px 334 4.297958 15 H s
285 -3.527197 11 N s 198 -3.175208 8 C s
Vector 72 Occ=0.000000D+00 E= 1.641345D-01
MO Center= 8.5D-01, 8.6D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.705414 2 C s 101 -16.190087 4 C s
132 8.980989 5 C py 334 -8.721739 15 H s
104 -8.192286 4 C pz 159 6.359804 6 C s
133 5.930892 5 C pz 103 -5.188734 4 C py
162 -4.909518 6 C pz 46 -4.434574 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.804020D-01
MO Center= 9.6D-01, -1.7D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.177068 8 C s 101 -8.428896 4 C s
285 -6.599716 11 N s 161 4.465353 6 C py
159 4.365726 6 C s 288 3.683351 11 N pz
43 3.608658 2 C s 162 -3.557932 6 C pz
344 -3.308689 16 H s 364 -3.298166 18 H s
Vector 74 Occ=0.000000D+00 E= 1.914956D-01
MO Center= 3.5D-01, 1.0D+00, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.418904 4 C s 159 -23.632500 6 C s
131 14.845268 5 C px 102 9.500354 4 C px
130 -9.433001 5 C s 43 6.648674 2 C s
132 -6.245555 5 C py 198 5.074173 8 C s
103 4.521709 4 C py 285 -3.498916 11 N s
Vector 75 Occ=0.000000D+00 E= 1.966920D-01
MO Center= -2.9D-01, 2.1D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.316765 8 C s 101 17.490716 4 C s
43 -14.262690 2 C s 159 -11.204639 6 C s
104 8.276968 4 C pz 130 -6.857880 5 C s
161 6.766557 6 C py 200 5.240786 8 C py
162 5.189992 6 C pz 160 4.293991 6 C px
Vector 76 Occ=0.000000D+00 E= 2.073700D-01
MO Center= 6.6D-01, 6.8D-02, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.412589 8 C s 161 13.759491 6 C py
43 -13.635892 2 C s 133 -10.761300 5 C pz
101 7.807531 4 C s 104 7.402260 4 C pz
159 -6.141049 6 C s 199 5.905152 8 C px
130 -5.739102 5 C s 162 5.251432 6 C pz
Vector 77 Occ=0.000000D+00 E= 2.124486D-01
MO Center= 1.5D-01, 3.5D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.448862 4 C s 159 -20.812900 6 C s
43 -16.494402 2 C s 198 12.657209 8 C s
131 11.261397 5 C px 162 8.335944 6 C pz
102 5.587433 4 C px 133 4.394905 5 C pz
132 -4.246589 5 C py 130 -3.999462 5 C s
Vector 78 Occ=0.000000D+00 E= 2.164431D-01
MO Center= 2.4D-01, -2.5D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.625149 8 C s 101 11.166906 4 C s
159 -9.394137 6 C s 130 -6.025735 5 C s
160 5.517358 6 C px 285 -5.275736 11 N s
131 4.836310 5 C px 102 3.556495 4 C px
161 3.562396 6 C py 39 -3.123116 2 C s
Vector 79 Occ=0.000000D+00 E= 2.230630D-01
MO Center= -5.0D-02, -2.5D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.267710 4 C s 43 -21.178299 2 C s
130 12.812926 5 C s 198 -10.403821 8 C s
161 -8.568843 6 C py 159 -7.073344 6 C s
132 -6.874187 5 C py 104 6.133044 4 C pz
131 5.811532 5 C px 285 -5.515267 11 N s
Vector 80 Occ=0.000000D+00 E= 2.329386D-01
MO Center= 7.1D-01, -1.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.322927 8 C s 130 -20.488688 5 C s
43 18.514941 2 C s 161 13.267628 6 C py
159 -11.551191 6 C s 133 -6.683078 5 C pz
344 -5.910204 16 H s 200 5.510950 8 C py
102 5.001505 4 C px 131 4.910576 5 C px
Vector 81 Occ=0.000000D+00 E= 2.391901D-01
MO Center= 8.0D-01, -1.1D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.565613 2 C s 130 -10.583472 5 C s
101 -9.761465 4 C s 162 -9.572135 6 C pz
104 -8.410427 4 C pz 178 8.131124 7 H s
131 7.431530 5 C px 102 7.331489 4 C px
126 5.216905 5 C s 159 -5.090604 6 C s
Vector 82 Occ=0.000000D+00 E= 2.424260D-01
MO Center= 4.0D-01, -9.8D-02, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.730151 2 C s 159 -10.754397 6 C s
101 8.974887 4 C s 102 8.094939 4 C px
131 8.017864 5 C px 160 7.898216 6 C px
130 -7.641264 5 C s 132 -5.272408 5 C py
162 5.285195 6 C pz 133 -4.838327 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.537814D-01
MO Center= -8.3D-01, 5.8D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.862861 2 C s 101 -19.792424 4 C s
159 11.869344 6 C s 103 7.943657 4 C py
133 -5.311475 5 C pz 104 -5.120587 4 C pz
314 -4.962351 13 H s 46 -4.928360 2 C pz
285 -4.852719 11 N s 334 4.442668 15 H s
Vector 84 Occ=0.000000D+00 E= 2.626054D-01
MO Center= 2.3D-01, 1.6D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.739246 6 C px 101 9.782736 4 C s
43 -9.511767 2 C s 131 -5.088850 5 C px
198 4.907460 8 C s 104 4.792030 4 C pz
103 3.948037 4 C py 46 3.776674 2 C pz
285 -3.751619 11 N s 199 -3.633458 8 C px
Vector 85 Occ=0.000000D+00 E= 2.656018D-01
MO Center= -3.9D-01, -5.7D-01, 1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.741739 2 C s 101 -9.261166 4 C s
198 7.112767 8 C s 130 -6.790728 5 C s
104 -6.106775 4 C pz 160 5.636152 6 C px
324 -5.299550 14 H s 126 -5.243847 5 C s
72 -4.002006 3 O s 97 3.948062 4 C s
Vector 86 Occ=0.000000D+00 E= 2.709609D-01
MO Center= 1.1D-01, -7.7D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.707192 8 C s 159 -29.499388 6 C s
130 -26.606148 5 C s 101 19.369156 4 C s
285 13.354480 11 N s 161 11.016730 6 C py
200 6.941951 8 C py 227 -5.811583 9 O s
194 5.666556 8 C s 199 5.150581 8 C px
Vector 87 Occ=0.000000D+00 E= 2.762802D-01
MO Center= 3.0D-01, -1.5D-01, 8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.475551 6 C s 101 -18.769426 4 C s
160 12.857616 6 C px 130 12.465144 5 C s
131 -11.488645 5 C px 285 -10.446861 11 N s
102 -6.142358 4 C px 178 -4.473133 7 H s
103 -3.999591 4 C py 132 3.860478 5 C py
Vector 88 Occ=0.000000D+00 E= 2.875592D-01
MO Center= 1.8D-01, -2.3D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -10.121395 11 N s 198 9.711877 8 C s
200 6.111799 8 C py 101 5.205406 4 C s
159 -3.889729 6 C s 130 -3.192346 5 C s
160 3.015076 6 C px 201 2.823030 8 C pz
131 2.712964 5 C px 161 2.626136 6 C py
Vector 89 Occ=0.000000D+00 E= 2.887938D-01
MO Center= -8.6D-01, 3.7D-01, 6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.471130 4 C s 159 -17.134085 6 C s
130 -8.911757 5 C s 131 8.894634 5 C px
198 7.341895 8 C s 162 6.357888 6 C pz
132 -5.847930 5 C py 102 5.451035 4 C px
103 4.723018 4 C py 45 -2.965264 2 C py
Vector 90 Occ=0.000000D+00 E= 2.938652D-01
MO Center= -1.6D-01, -8.0D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.655603 4 C s 159 -13.969616 6 C s
198 13.593901 8 C s 43 -9.093241 2 C s
160 8.010929 6 C px 130 -7.634393 5 C s
103 -5.731920 4 C py 161 5.375280 6 C py
131 -4.330675 5 C px 323 -3.741593 14 H s
Vector 91 Occ=0.000000D+00 E= 2.956615D-01
MO Center= 9.4D-02, -6.1D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.092538 8 C s 285 -4.617683 11 N s
43 -4.332307 2 C s 160 4.242626 6 C px
200 4.116066 8 C py 132 3.758207 5 C py
161 3.745851 6 C py 256 -3.686878 10 O s
130 -3.553641 5 C s 101 3.305786 4 C s
Vector 92 Occ=0.000000D+00 E= 3.034687D-01
MO Center= -5.2D-01, 9.9D-02, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.923014 4 C s 159 -31.561016 6 C s
43 -15.286371 2 C s 130 -9.280815 5 C s
162 8.524614 6 C pz 131 8.313535 5 C px
285 7.842010 11 N s 103 -6.105827 4 C py
198 5.821299 8 C s 39 -5.447361 2 C s
Vector 93 Occ=0.000000D+00 E= 3.048231D-01
MO Center= -1.9D-01, 3.2D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.713641 2 C s 101 -23.570140 4 C s
159 19.041907 6 C s 198 -17.077355 8 C s
285 -11.526984 11 N s 161 -9.072713 6 C py
130 8.573408 5 C s 104 -5.519778 4 C pz
103 -5.177919 4 C py 160 4.683557 6 C px
Vector 94 Occ=0.000000D+00 E= 3.150433D-01
MO Center= -1.3D+00, 8.5D-01, 5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.001328 4 C s 159 -23.539846 6 C s
198 14.950164 8 C s 43 -12.144291 2 C s
131 8.063988 5 C px 102 6.161224 4 C px
161 6.175561 6 C py 132 -5.256496 5 C py
104 5.034057 4 C pz 130 -4.687702 5 C s
Vector 95 Occ=0.000000D+00 E= 3.303052D-01
MO Center= -6.2D-01, 2.5D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.225202 4 C s 43 -15.706086 2 C s
159 -12.346474 6 C s 103 -9.444291 4 C py
131 5.702630 5 C px 160 -5.622478 6 C px
324 -5.276696 14 H s 130 4.812872 5 C s
314 4.826172 13 H s 178 4.737677 7 H s
Vector 96 Occ=0.000000D+00 E= 3.339626D-01
MO Center= -6.9D-01, -4.0D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.890338 2 C s 130 -7.098406 5 C s
159 -6.730454 6 C s 160 -5.558356 6 C px
101 -5.248008 4 C s 178 4.709521 7 H s
256 4.644012 10 O s 46 -4.494000 2 C pz
131 4.221419 5 C px 102 3.224053 4 C px
Vector 97 Occ=0.000000D+00 E= 3.362558D-01
MO Center= -6.9D-01, 4.1D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.007075 6 C s 101 10.626220 4 C s
198 9.500581 8 C s 130 -7.664094 5 C s
285 4.749436 11 N s 227 -4.386452 9 O s
102 4.115320 4 C px 126 -4.074389 5 C s
72 -3.574547 3 O s 131 3.397960 5 C px
Vector 98 Occ=0.000000D+00 E= 3.445507D-01
MO Center= 2.5D-03, -8.9D-02, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 20.970335 11 N s 101 -8.064498 4 C s
43 7.398681 2 C s 130 -7.097829 5 C s
14 -6.898984 1 O s 373 -5.694266 19 H s
303 5.099486 12 H s 353 -4.499675 17 H s
160 -4.332338 6 C px 256 3.949574 10 O s
Vector 99 Occ=0.000000D+00 E= 3.503808D-01
MO Center= -5.3D-01, 6.1D-02, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.737857 6 C s 130 25.539962 5 C s
43 -13.137939 2 C s 101 -12.679057 4 C s
198 -9.723798 8 C s 102 -9.151831 4 C px
160 -8.129384 6 C px 178 -6.980727 7 H s
227 -6.261511 9 O s 177 -5.779339 7 H s
Vector 100 Occ=0.000000D+00 E= 3.622417D-01
MO Center= -5.5D-01, -3.8D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.260728 4 C s 43 -16.342866 2 C s
130 9.790074 5 C s 103 -6.038513 4 C py
324 -5.472859 14 H s 46 4.562049 2 C pz
323 -4.472889 14 H s 72 4.399115 3 O s
162 4.119942 6 C pz 256 -3.876381 10 O s
Vector 101 Occ=0.000000D+00 E= 3.739308D-01
MO Center= -1.4D-01, -1.1D-02, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.525722 4 C s 198 -21.724589 8 C s
130 17.624710 5 C s 43 -14.268996 2 C s
256 11.314239 10 O s 132 -8.318903 5 C py
104 7.226556 4 C pz 159 -7.231009 6 C s
200 -6.548607 8 C py 353 -6.164644 17 H s
Vector 102 Occ=0.000000D+00 E= 3.851641D-01
MO Center= -5.4D-01, 6.7D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.441662 6 C s 43 8.486052 2 C s
101 -7.194614 4 C s 132 6.575879 5 C py
130 6.178640 5 C s 161 -6.198927 6 C py
133 5.619637 5 C pz 334 -5.610748 15 H s
198 -5.480720 8 C s 126 4.687332 5 C s
Vector 103 Occ=0.000000D+00 E= 3.941819D-01
MO Center= -1.6D-01, 1.7D-01, 7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.727074 4 C s 43 -16.623361 2 C s
159 -16.324138 6 C s 14 7.608090 1 O s
285 7.418505 11 N s 131 7.341254 5 C px
162 5.807578 6 C pz 198 -5.635739 8 C s
303 -5.364482 12 H s 102 5.158914 4 C px
Vector 104 Occ=0.000000D+00 E= 3.987229D-01
MO Center= 3.7D-01, -6.9D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.253122 2 C s 256 -9.172458 10 O s
14 -8.816868 1 O s 159 -6.886245 6 C s
101 6.271773 4 C s 102 5.965071 4 C px
131 5.543382 5 C px 303 5.556866 12 H s
130 -5.236154 5 C s 199 5.194081 8 C px
Vector 105 Occ=0.000000D+00 E= 4.088165D-01
MO Center= 4.3D-02, -4.1D-01, -3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.900669 2 C s 285 -13.388182 11 N s
160 8.760626 6 C px 14 -8.278824 1 O s
131 7.842881 5 C px 199 -6.872391 8 C px
104 -6.591680 4 C pz 130 -6.422922 5 C s
102 5.757981 4 C px 159 -5.540971 6 C s
Vector 106 Occ=0.000000D+00 E= 4.221468D-01
MO Center= -6.6D-01, 6.4D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.835222 2 C s 103 8.646301 4 C py
14 -8.081191 1 O s 131 8.054724 5 C px
39 7.542630 2 C s 159 -7.417732 6 C s
72 -6.384472 3 O s 102 6.218848 4 C px
227 6.162182 9 O s 132 -5.999194 5 C py
Vector 107 Occ=0.000000D+00 E= 4.327074D-01
MO Center= -2.3D-01, 6.5D-01, -2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.071626 4 C s 159 -15.877158 6 C s
285 10.151542 11 N s 43 -9.882250 2 C s
97 8.114043 4 C s 39 -4.941366 2 C s
72 3.791034 3 O s 227 3.537147 9 O s
131 3.497560 5 C px 126 -3.470917 5 C s
Vector 108 Occ=0.000000D+00 E= 4.436865D-01
MO Center= 5.0D-02, 6.8D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.561491 8 C s 43 -8.714259 2 C s
14 8.332754 1 O s 101 7.756861 4 C s
126 6.411091 5 C s 159 -5.317530 6 C s
161 5.156044 6 C py 130 -4.880625 5 C s
200 4.574500 8 C py 155 3.839469 6 C s
Vector 109 Occ=0.000000D+00 E= 4.648492D-01
MO Center= 6.5D-01, 1.1D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.372476 8 C s 101 -14.553107 4 C s
161 12.473927 6 C py 130 -12.262622 5 C s
133 -9.043486 5 C pz 155 5.852049 6 C s
344 -4.925681 16 H s 194 4.800357 8 C s
256 -4.665304 10 O s 72 4.425649 3 O s
Vector 110 Occ=0.000000D+00 E= 4.672076D-01
MO Center= -4.8D-01, 4.7D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.008501 4 C s 103 -6.792232 4 C py
227 6.225058 9 O s 72 -5.779091 3 O s
159 -5.019502 6 C s 256 -4.080358 10 O s
324 -3.853401 14 H s 43 3.821053 2 C s
323 -3.557572 14 H s 314 3.173898 13 H s
Vector 111 Occ=0.000000D+00 E= 4.775670D-01
MO Center= -7.8D-01, 5.6D-01, 2.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.887475 2 C s 14 -10.860051 1 O s
39 10.484995 2 C s 198 10.258056 8 C s
130 -8.236967 5 C s 159 -7.690834 6 C s
72 -6.741920 3 O s 155 6.177732 6 C s
227 -5.942532 9 O s 97 5.749507 4 C s
Vector 112 Occ=0.000000D+00 E= 4.865462D-01
MO Center= 6.9D-01, 6.6D-02, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.128765 4 C s 43 11.742420 2 C s
155 -10.681645 6 C s 285 5.993106 11 N s
126 5.285358 5 C s 194 4.654365 8 C s
14 -4.557706 1 O s 133 -4.521171 5 C pz
159 4.488383 6 C s 198 -4.394211 8 C s
Vector 113 Occ=0.000000D+00 E= 4.951868D-01
MO Center= 5.3D-01, 2.7D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.620748 8 C s 126 6.958011 5 C s
130 -6.044812 5 C s 227 -4.561229 9 O s
161 4.483972 6 C py 353 4.200716 17 H s
155 -3.802751 6 C s 200 3.397351 8 C py
101 -2.836257 4 C s 256 -2.811416 10 O s
Vector 114 Occ=0.000000D+00 E= 5.161870D-01
MO Center= 8.3D-01, -6.9D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.467868 4 C s 159 -15.503516 6 C s
198 14.855506 8 C s 130 -11.400819 5 C s
194 7.688366 8 C s 131 6.441652 5 C px
353 -5.826102 17 H s 227 -5.350144 9 O s
102 5.192960 4 C px 97 4.821682 4 C s
center of mass
--------------
x = -0.11136823 y = -0.09968238 z = 0.11696447
moments of inertia (a.u.)
------------------
1470.801917641555 528.921345688502 418.652795763168
528.921345688502 1583.732655677709 -307.031059672449
418.652795763168 -307.031059672449 2287.948089082480
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.077728 2.315509 2.315509 -2.553291
1 0 1 0 0.346995 2.089479 2.089479 -3.831963
1 0 0 1 -1.325569 -3.152926 -3.152926 4.980284
2 2 0 0 -41.444340 -349.702520 -349.702520 657.960700
2 1 1 0 3.882014 136.295713 136.295713 -268.709411
2 1 0 1 3.859718 108.698240 108.698240 -213.536761
2 0 2 0 -53.158749 -312.536238 -312.536238 571.913726
2 0 1 1 -6.267058 -75.133280 -75.133280 143.999501
2 0 0 2 -47.408580 -127.786116 -127.786116 208.163651
Line search:
step= 1.00 grad=-7.5D-04 hess= 1.9D-04 energy= -551.831547 mode=downhill
new step= 2.00 predicted energy= -551.831732
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.89622998 -0.08434720 1.28763078
2 C 6.0000 -1.60502131 1.14839162 0.84921815
3 O 8.0000 -1.71139433 2.11412826 1.56937277
4 C 6.0000 -1.11533466 1.24220736 -0.59112027
5 C 6.0000 0.41781184 1.11506921 -0.70848073
6 C 6.0000 1.13183182 -0.08831592 -0.05862178
7 H 1.0000 0.98224018 -0.03638866 1.02399547
8 C 6.0000 0.56192438 -1.47555793 -0.41625066
9 O 8.0000 -0.62114073 -1.71108775 -0.49623517
10 O 8.0000 1.47912697 -2.43033689 -0.56369624
11 N 7.0000 2.58076473 -0.09973659 -0.28469847
12 H 1.0000 -1.66222651 -0.74314200 0.60731098
13 H 1.0000 -1.39196801 2.23223159 -0.94107916
14 H 1.0000 -1.60677652 0.49023460 -1.20338928
15 H 1.0000 0.86207719 2.00742775 -0.26749955
16 H 1.0000 0.67745380 1.13344171 -1.76898011
17 H 1.0000 2.34102645 -1.99403668 -0.40220499
18 H 1.0000 3.05816742 0.57872456 0.28875829
19 H 1.0000 2.79682702 0.09687936 -1.25288878
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 567.7742614608
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.8868550113 -4.1104685871 5.5107793847
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.07865E-06
Largest S eigenvalue : 7.07865E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.08D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 473.2
Time prior to 1st pass: 473.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8299649046 -1.12D+03 4.77D-04 1.03D-02 478.8
d= 0,ls=0.0,diis 2 -551.8316728776 -1.71D-03 6.20D-05 2.53D-04 484.4
d= 0,ls=0.0,diis 3 -551.8316559764 1.69D-05 3.61D-05 5.58D-04 490.0
d= 0,ls=0.0,diis 4 -551.8317022029 -4.62D-05 1.09D-05 3.39D-05 495.6
d= 0,ls=0.0,diis 5 -551.8317047373 -2.53D-06 5.13D-06 5.72D-06 501.2
d= 0,ls=0.0,diis 6 -551.8317052424 -5.05D-07 1.24D-06 3.81D-07 506.8
Total DFT energy = -551.831705242382
One electron energy = -1879.212249486858
Coulomb energy = 831.483243342716
Exchange-Corr. energy = -71.876960559081
Nuclear repulsion energy = 567.774261460840
Numeric. integr. density = 78.000017428997
Total iterative time = 33.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020108D+01
MO Center= -1.1D+00, 1.2D+00, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565205 4 C s 89 0.452891 4 C s
Vector 11 Occ=2.000000D+00 E=-1.139410D+00
MO Center= 8.4D-01, -2.0D+00, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.402350 10 O s 219 0.257869 9 O s
252 0.246900 10 O s 190 0.226642 8 C s
Vector 12 Occ=2.000000D+00 E=-1.100968D+00
MO Center= -1.7D+00, 5.6D-01, 1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.415872 1 O s 10 0.251932 1 O s
64 0.240649 3 O s 35 0.225963 2 C s
Vector 13 Occ=2.000000D+00 E=-1.058862D+00
MO Center= 2.8D-01, -1.7D+00, -4.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.408470 9 O s 248 -0.314474 10 O s
223 0.293217 9 O s 252 -0.195085 10 O s
Vector 14 Occ=2.000000D+00 E=-1.017740D+00
MO Center= -1.7D+00, 1.2D+00, 1.3D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415770 3 O s 6 -0.310944 1 O s
68 0.286644 3 O s 10 -0.197647 1 O s
Vector 15 Occ=2.000000D+00 E=-9.492914D-01
MO Center= 2.2D+00, -7.6D-03, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.432674 11 N s 151 0.227166 6 C s
281 0.224234 11 N s 273 -0.150800 11 N s
Vector 16 Occ=2.000000D+00 E=-8.199192D-01
MO Center= 1.3D-01, 8.8D-01, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.311838 5 C s 93 0.270386 4 C s
277 -0.171214 11 N s
Vector 17 Occ=2.000000D+00 E=-7.438542D-01
MO Center= 4.7D-01, 1.8D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.296216 6 C s 93 -0.250792 4 C s
277 -0.165437 11 N s 190 0.161081 8 C s
Vector 18 Occ=2.000000D+00 E=-6.731420D-01
MO Center= 9.1D-02, 4.7D-01, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.293954 5 C s 190 -0.188647 8 C s
93 -0.183987 4 C s 35 -0.167188 2 C s
Vector 19 Occ=2.000000D+00 E=-6.378247D-01
MO Center= 1.0D+00, -1.7D+00, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.282996 10 O px 245 0.193846 10 O px
190 -0.189520 8 C s 253 0.184098 10 O px
Vector 20 Occ=2.000000D+00 E=-6.128998D-01
MO Center= -1.4D+00, 4.2D-02, 8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288226 1 O py 35 0.235522 2 C s
4 0.196911 1 O py 12 0.184793 1 O py
Vector 21 Occ=2.000000D+00 E=-5.841317D-01
MO Center= 1.6D+00, -2.2D-01, -2.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.186307 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.350509D-01
MO Center= 8.1D-01, -7.0D-02, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.163581 11 N px 190 0.158112 8 C s
Vector 23 Occ=2.000000D+00 E=-5.269469D-01
MO Center= 2.4D-01, 3.2D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.159958 6 C px 278 -0.157539 11 N px
Vector 24 Occ=2.000000D+00 E=-5.044984D-01
MO Center= 8.1D-02, 2.1D-01, -4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.188172 4 C s 159 -0.188764 6 C s
124 -0.160990 5 C py
Vector 25 Occ=2.000000D+00 E=-4.914367D-01
MO Center= -1.7D-01, -9.0D-01, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.243960 9 O px 223 -0.193285 9 O s
191 -0.188100 8 C px 224 0.179649 9 O px
216 0.174155 9 O px
Vector 26 Occ=2.000000D+00 E=-4.862563D-01
MO Center= 8.0D-01, -5.1D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.191254 4 C s 280 0.169171 11 N pz
Vector 27 Occ=2.000000D+00 E=-4.667166D-01
MO Center= -1.5D-01, -2.2D-01, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.160608 10 O pz
Vector 28 Occ=2.000000D+00 E=-4.564371D-01
MO Center= -8.1D-01, 7.3D-01, 5.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.157855 3 O s 64 0.154835 3 O s
Vector 29 Occ=2.000000D+00 E=-4.466947D-01
MO Center= -7.0D-01, 1.0D+00, 6.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.187906 3 O s 66 0.170930 3 O py
64 0.151077 3 O s
Vector 30 Occ=2.000000D+00 E=-4.177546D-01
MO Center= 1.3D-01, -6.2D-01, -3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.200139 10 O py 252 -0.169528 10 O s
254 0.156076 10 O py
Vector 31 Occ=2.000000D+00 E=-4.076739D-01
MO Center= 9.6D-02, 3.3D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.174747 6 C pz
Vector 32 Occ=2.000000D+00 E=-4.007055D-01
MO Center= -5.3D-01, 4.8D-01, 2.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.192219 1 O px 94 -0.171164 4 C px
11 0.169690 1 O px 123 0.166506 5 C px
130 0.160499 5 C s
Vector 33 Occ=2.000000D+00 E=-3.927260D-01
MO Center= 6.7D-03, 5.2D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -0.154682 15 H s
Vector 34 Occ=2.000000D+00 E=-3.655597D-01
MO Center= -8.4D-01, 3.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218418 1 O pz 13 0.175364 1 O pz
5 0.151395 1 O pz
Vector 35 Occ=2.000000D+00 E=-3.530788D-01
MO Center= 1.6D-01, -1.6D+00, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.288262 10 O pz 222 0.279476 9 O pz
255 -0.262124 10 O pz 226 0.244158 9 O pz
247 -0.196687 10 O pz 218 0.190505 9 O pz
130 -0.161868 5 C s
Vector 36 Occ=2.000000D+00 E=-3.250835D-01
MO Center= 1.1D+00, -5.9D-01, -3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.233083 9 O py 225 0.219165 9 O py
279 0.212448 11 N py 283 0.213278 11 N py
217 0.161811 9 O py
Vector 37 Occ=2.000000D+00 E=-3.192624D-01
MO Center= -1.6D+00, 8.8D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.279331 3 O px 7 0.268668 1 O px
11 0.256614 1 O px 69 -0.242805 3 O px
61 -0.191013 3 O px 3 0.184144 1 O px
Vector 38 Occ=2.000000D+00 E=-3.004577D-01
MO Center= 7.5D-01, -7.0D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.262138 9 O py 225 0.250782 9 O py
279 -0.217029 11 N py 283 -0.212409 11 N py
217 0.182184 9 O py 275 -0.150821 11 N py
Vector 39 Occ=2.000000D+00 E=-2.749893D-01
MO Center= -1.6D+00, 1.8D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.384854 4 C s 67 -0.312480 3 O pz
71 -0.285724 3 O pz 159 -0.280104 6 C s
63 -0.216498 3 O pz 66 0.205137 3 O py
43 -0.183694 2 C s 70 0.182490 3 O py
Vector 40 Occ=0.000000D+00 E=-4.647723D-02
MO Center= 1.6D+00, -2.7D-01, -3.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.766051 7 H s 162 -0.533022 6 C pz
344 0.529989 16 H s 101 -0.527104 4 C s
364 0.492153 18 H s 43 -0.465988 2 C s
130 -0.461339 5 C s 281 -0.457558 11 N s
159 -0.430178 6 C s 198 -0.429881 8 C s
Vector 41 Occ=0.000000D+00 E=-2.509170D-02
MO Center= 1.7D+00, -3.5D-01, -9.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.628537 6 C s 160 1.304439 6 C px
101 -0.986732 4 C s 285 -0.932558 11 N s
374 -0.899362 19 H s 198 0.882100 8 C s
43 0.827902 2 C s 162 -0.717593 6 C pz
344 -0.690542 16 H s 161 0.678961 6 C py
Vector 42 Occ=0.000000D+00 E=-1.270978D-02
MO Center= 2.5D-01, 1.1D+00, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.405762 4 C s 344 -1.542311 16 H s
159 -1.272033 6 C s 314 -0.973259 13 H s
364 0.804117 18 H s 133 -0.755622 5 C pz
178 0.631046 7 H s 324 -0.555904 14 H s
43 -0.444591 2 C s 354 0.445979 17 H s
Vector 43 Occ=0.000000D+00 E= 5.692905D-05
MO Center= 1.7D+00, 9.8D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -1.355968 19 H s 314 1.334819 13 H s
334 1.279492 15 H s 159 -1.119697 6 C s
364 1.044682 18 H s 178 0.985783 7 H s
103 -0.888015 4 C py 43 -0.773486 2 C s
130 -0.631212 5 C s 354 -0.608809 17 H s
Vector 44 Occ=0.000000D+00 E= 3.260382D-03
MO Center= 1.1D+00, -7.5D-01, -6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.879044 8 C s 178 -2.212411 7 H s
159 -1.712874 6 C s 130 -1.694665 5 C s
101 1.657342 4 C s 162 1.484983 6 C pz
324 -1.349330 14 H s 334 1.275450 15 H s
354 -1.250964 17 H s 43 0.921453 2 C s
Vector 45 Occ=0.000000D+00 E= 6.252543D-03
MO Center= -1.2D+00, 1.4D+00, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.665007 4 C s 344 -1.347961 16 H s
131 1.115655 5 C px 314 -0.858909 13 H s
285 -0.748999 11 N s 334 -0.749630 15 H s
198 0.736575 8 C s 130 0.725213 5 C s
43 0.686331 2 C s 102 0.664769 4 C px
Vector 46 Occ=0.000000D+00 E= 2.793681D-02
MO Center= 1.1D+00, 2.1D-01, -9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.468601 13 H s 101 -2.813884 4 C s
324 -2.550253 14 H s 159 2.508031 6 C s
198 -2.463043 8 C s 103 -2.406230 4 C py
354 2.236387 17 H s 130 1.708417 5 C s
344 -1.411082 16 H s 285 1.176086 11 N s
Vector 47 Occ=0.000000D+00 E= 2.866800D-02
MO Center= 2.2D-01, 5.4D-01, -5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.366273 4 C s 159 -6.964281 6 C s
198 4.272368 8 C s 130 -3.835266 5 C s
160 2.707102 6 C px 324 -2.528565 14 H s
178 2.429245 7 H s 344 1.992256 16 H s
364 -1.876502 18 H s 334 1.247017 15 H s
Vector 48 Occ=0.000000D+00 E= 3.837540D-02
MO Center= -3.4D-02, 2.9D-01, -4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.602896 2 C s 101 -4.586520 4 C s
344 3.822575 16 H s 334 -2.921162 15 H s
130 -2.592857 5 C s 374 -2.527974 19 H s
133 2.419745 5 C pz 304 -2.314455 12 H s
104 -1.972617 4 C pz 162 -1.830642 6 C pz
Vector 49 Occ=0.000000D+00 E= 4.278596D-02
MO Center= 4.2D-01, 4.1D-01, -4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -4.830303 15 H s 178 4.661565 7 H s
314 4.286182 13 H s 103 -4.073973 4 C py
43 -3.683289 2 C s 324 -3.667627 14 H s
101 3.558534 4 C s 162 -3.128749 6 C pz
132 2.853984 5 C py 133 2.679320 5 C pz
Vector 50 Occ=0.000000D+00 E= 5.049353D-02
MO Center= 1.9D-01, 4.5D-02, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.113427 8 C s 161 4.713435 6 C py
130 -4.127157 5 C s 344 -3.370347 16 H s
285 -3.151312 11 N s 101 -3.051613 4 C s
43 2.687669 2 C s 160 2.530062 6 C px
200 2.391161 8 C py 133 -2.252184 5 C pz
Vector 51 Occ=0.000000D+00 E= 6.592098D-02
MO Center= 4.7D-01, 3.2D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.452487 2 C s 285 -4.718277 11 N s
159 3.907152 6 C s 160 3.892974 6 C px
131 3.081255 5 C px 344 -2.963242 16 H s
314 2.892710 13 H s 46 -2.585858 2 C pz
102 2.575951 4 C px 101 -2.489591 4 C s
Vector 52 Occ=0.000000D+00 E= 7.292968D-02
MO Center= 3.5D-01, -3.5D-01, -9.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.097887 2 C s 324 4.667914 14 H s
101 -4.572546 4 C s 285 -4.052139 11 N s
314 -3.424206 13 H s 160 3.388540 6 C px
103 3.268356 4 C py 159 2.502860 6 C s
364 -2.380819 18 H s 344 -2.313040 16 H s
Vector 53 Occ=0.000000D+00 E= 7.779252D-02
MO Center= 2.2D-01, 5.4D-01, -8.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.334248 4 C s 285 -4.330315 11 N s
43 -4.168879 2 C s 130 3.636033 5 C s
160 3.228718 6 C px 374 -3.132684 19 H s
344 2.874631 16 H s 178 -2.843958 7 H s
198 2.639108 8 C s 324 -2.479203 14 H s
Vector 54 Occ=0.000000D+00 E= 8.640828D-02
MO Center= 7.6D-02, -3.7D-01, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.547242 8 C s 101 -7.339783 4 C s
160 7.312293 6 C px 43 6.966001 2 C s
285 -5.623213 11 N s 159 4.641205 6 C s
200 4.178469 8 C py 131 -3.930851 5 C px
161 3.687983 6 C py 130 -3.330516 5 C s
Vector 55 Occ=0.000000D+00 E= 8.918082D-02
MO Center= 1.9D-01, 8.9D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.810325 4 C s 198 -6.370990 8 C s
43 -6.332762 2 C s 161 -6.322701 6 C py
159 -4.443505 6 C s 130 3.670667 5 C s
104 3.648333 4 C pz 131 2.376886 5 C px
103 -2.122501 4 C py 46 1.748442 2 C pz
Vector 56 Occ=0.000000D+00 E= 9.575417D-02
MO Center= 9.8D-02, 5.1D-01, 7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.843338 6 C px 131 -2.325508 5 C px
334 2.102394 15 H s 46 2.080748 2 C pz
159 1.939810 6 C s 162 -1.738726 6 C pz
364 -1.697544 18 H s 103 -1.651446 4 C py
201 1.578114 8 C pz 43 -1.459513 2 C s
Vector 57 Occ=0.000000D+00 E= 9.898843D-02
MO Center= 3.0D-01, -4.9D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.845228 8 C s 101 11.175100 4 C s
159 -9.745643 6 C s 130 -7.040369 5 C s
43 5.477997 2 C s 131 4.478525 5 C px
178 -3.786380 7 H s 200 3.643777 8 C py
102 2.774940 4 C px 14 -2.257540 1 O s
Vector 58 Occ=0.000000D+00 E= 1.015879D-01
MO Center= -6.2D-02, -5.5D-02, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.630563 4 C s 43 -8.492605 2 C s
159 -8.319203 6 C s 198 6.268461 8 C s
162 4.573794 6 C pz 285 3.668177 11 N s
130 -3.429737 5 C s 46 2.911778 2 C pz
131 2.554286 5 C px 104 2.493376 4 C pz
Vector 59 Occ=0.000000D+00 E= 1.045191D-01
MO Center= 4.0D-01, 9.2D-01, -4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.296325 5 C s 159 6.428063 6 C s
198 -6.019728 8 C s 334 -4.486321 15 H s
199 -3.414406 8 C px 344 -3.274389 16 H s
101 3.037234 4 C s 131 3.046235 5 C px
161 -2.935380 6 C py 285 -2.137107 11 N s
Vector 60 Occ=0.000000D+00 E= 1.114524D-01
MO Center= 4.8D-01, 5.0D-01, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.812219 4 C s 159 -14.074573 6 C s
43 -11.266919 2 C s 178 6.432827 7 H s
198 5.097996 8 C s 130 -4.113508 5 C s
344 -4.024797 16 H s 199 3.311192 8 C px
46 2.800009 2 C pz 131 2.661965 5 C px
Vector 61 Occ=0.000000D+00 E= 1.201902D-01
MO Center= -4.6D-01, 6.1D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.399737 8 C s 130 -7.281789 5 C s
161 6.329936 6 C py 159 -6.230242 6 C s
103 -5.875432 4 C py 314 4.866340 13 H s
133 -4.636033 5 C pz 101 3.937124 4 C s
104 3.797053 4 C pz 132 3.751037 5 C py
Vector 62 Occ=0.000000D+00 E= 1.245342D-01
MO Center= -1.2D-01, 4.0D-01, -5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.932469 4 C s 159 -16.540890 6 C s
131 9.351968 5 C px 130 -6.518547 5 C s
102 3.587393 4 C px 285 3.366379 11 N s
132 -3.337024 5 C py 200 3.231380 8 C py
162 3.134800 6 C pz 354 2.743529 17 H s
Vector 63 Occ=0.000000D+00 E= 1.330736D-01
MO Center= 5.2D-01, 2.0D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.907826 8 C s 159 -12.643832 6 C s
130 -11.432962 5 C s 43 -11.104732 2 C s
161 9.346983 6 C py 101 6.401705 4 C s
334 -5.923638 15 H s 178 5.633545 7 H s
162 -4.825990 6 C pz 132 4.656310 5 C py
Vector 64 Occ=0.000000D+00 E= 1.347822D-01
MO Center= 1.3D-01, 5.0D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.144652 4 C s 159 -13.568682 6 C s
198 10.666127 8 C s 103 -8.040912 4 C py
324 -6.333097 14 H s 130 -6.190190 5 C s
314 5.511806 13 H s 43 -5.311300 2 C s
131 4.093698 5 C px 178 4.046159 7 H s
Vector 65 Occ=0.000000D+00 E= 1.381619D-01
MO Center= 9.3D-01, -1.2D-01, -5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.417969 6 C s 198 -6.488769 8 C s
160 5.754276 6 C px 130 5.687091 5 C s
161 -5.432575 6 C py 344 5.298543 16 H s
133 5.099764 5 C pz 285 -4.575642 11 N s
102 -3.792883 4 C px 314 -3.333077 13 H s
Vector 66 Occ=0.000000D+00 E= 1.425305D-01
MO Center= -6.1D-01, 2.7D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.453382 4 C s 159 -16.967380 6 C s
43 -9.411976 2 C s 324 -7.805041 14 H s
344 5.430744 16 H s 133 5.305685 5 C pz
160 4.561092 6 C px 198 3.894295 8 C s
103 -3.850614 4 C py 178 3.329348 7 H s
Vector 67 Occ=0.000000D+00 E= 1.447624D-01
MO Center= -4.6D-01, 4.4D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.636689 2 C s 130 -13.606981 5 C s
159 -13.436394 6 C s 198 7.687127 8 C s
131 6.610972 5 C px 46 -5.851473 2 C pz
102 5.671426 4 C px 199 5.390127 8 C px
104 -5.201315 4 C pz 304 4.549355 12 H s
Vector 68 Occ=0.000000D+00 E= 1.462787D-01
MO Center= 1.2D+00, 2.3D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.916941 4 C s 198 9.695999 8 C s
43 -9.445795 2 C s 178 -8.625937 7 H s
162 8.515306 6 C pz 159 -6.812546 6 C s
133 -5.962302 5 C pz 344 -4.993739 16 H s
161 4.647878 6 C py 104 4.181109 4 C pz
Vector 69 Occ=0.000000D+00 E= 1.551179D-01
MO Center= -3.5D-01, 3.6D-01, -9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.652940 5 C s 159 14.185628 6 C s
198 -13.030903 8 C s 43 -10.197725 2 C s
102 -7.913997 4 C px 161 -6.806019 6 C py
324 -6.064657 14 H s 304 4.624613 12 H s
103 -4.479915 4 C py 132 3.872640 5 C py
Vector 70 Occ=0.000000D+00 E= 1.598149D-01
MO Center= 1.7D-01, 5.7D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.644492 8 C s 161 9.123026 6 C py
101 -8.317935 4 C s 102 -7.472716 4 C px
131 -7.192535 5 C px 314 -7.166924 13 H s
159 5.687428 6 C s 200 5.325081 8 C py
103 5.224814 4 C py 133 -4.967099 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.614232D-01
MO Center= 6.8D-01, 7.8D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.031415 2 C s 130 -10.296018 5 C s
102 7.904643 4 C px 101 -6.444746 4 C s
46 -5.502592 2 C pz 159 -5.292108 6 C s
334 5.304041 15 H s 160 5.187455 6 C px
104 -4.655953 4 C pz 132 -4.488740 5 C py
Vector 72 Occ=0.000000D+00 E= 1.649924D-01
MO Center= 7.1D-01, 6.9D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.002227 2 C s 101 -17.801974 4 C s
104 -8.826503 4 C pz 132 8.752051 5 C py
334 -7.738101 15 H s 130 -6.262622 5 C s
159 5.827909 6 C s 133 5.485654 5 C pz
46 -5.132488 2 C pz 162 -5.033803 6 C pz
Vector 73 Occ=0.000000D+00 E= 1.806742D-01
MO Center= 9.1D-01, -2.2D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.471505 8 C s 101 -7.995528 4 C s
285 -6.736008 11 N s 161 5.367097 6 C py
43 4.380832 2 C s 130 -3.773975 5 C s
162 -3.716139 6 C pz 288 3.675780 11 N pz
159 3.252165 6 C s 364 -3.241655 18 H s
Vector 74 Occ=0.000000D+00 E= 1.917639D-01
MO Center= 4.1D-01, 1.1D+00, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.722927 4 C s 159 -24.376480 6 C s
131 15.570334 5 C px 102 9.821024 4 C px
130 -8.385305 5 C s 132 -6.881524 5 C py
43 6.068800 2 C s 103 4.656753 4 C py
198 3.235355 8 C s 324 3.184325 14 H s
Vector 75 Occ=0.000000D+00 E= 1.982959D-01
MO Center= -2.7D-01, 3.0D-01, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.178479 4 C s 198 21.257335 8 C s
43 -17.570157 2 C s 159 -13.984111 6 C s
104 9.316703 4 C pz 161 7.377989 6 C py
130 -6.404195 5 C s 162 6.353012 6 C pz
200 5.158565 8 C py 178 -4.748328 7 H s
Vector 76 Occ=0.000000D+00 E= 2.082757D-01
MO Center= 4.4D-01, 2.0D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.016740 8 C s 161 13.024926 6 C py
133 -10.971292 5 C pz 43 -7.430873 2 C s
104 5.719425 4 C pz 199 5.296734 8 C px
344 -5.221136 16 H s 131 -4.908115 5 C px
334 4.760579 15 H s 130 -4.388604 5 C s
Vector 77 Occ=0.000000D+00 E= 2.133612D-01
MO Center= 5.1D-01, 2.3D-01, -9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.757422 4 C s 159 -21.865787 6 C s
198 18.274220 8 C s 43 -16.772712 2 C s
131 10.669311 5 C px 162 8.930086 6 C pz
130 -5.932479 5 C s 102 5.057921 4 C px
132 -4.757111 5 C py 178 -4.597900 7 H s
Vector 78 Occ=0.000000D+00 E= 2.168390D-01
MO Center= 1.1D-01, -3.6D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.176754 4 C s 159 -7.258802 6 C s
198 6.159631 8 C s 160 5.496345 6 C px
285 -5.149620 11 N s 131 4.549672 5 C px
132 -3.427451 5 C py 102 3.090616 4 C px
39 -3.028771 2 C s 14 2.564951 1 O s
Vector 79 Occ=0.000000D+00 E= 2.226434D-01
MO Center= -1.2D-01, -2.9D-01, -6.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.944091 4 C s 43 -21.875151 2 C s
130 14.308804 5 C s 198 -12.111477 8 C s
161 -9.303064 6 C py 132 -6.640483 5 C py
104 6.410027 4 C pz 46 5.602342 2 C pz
159 -5.566679 6 C s 131 4.964546 5 C px
Vector 80 Occ=0.000000D+00 E= 2.331897D-01
MO Center= 7.9D-01, -2.2D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.871850 8 C s 130 -19.333450 5 C s
43 15.989747 2 C s 161 13.141581 6 C py
159 -11.157953 6 C s 133 -6.118509 5 C pz
344 -5.563489 16 H s 200 5.512029 8 C py
102 4.336543 4 C px 131 4.208697 5 C px
Vector 81 Occ=0.000000D+00 E= 2.392225D-01
MO Center= 7.4D-01, -1.1D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.212771 2 C s 130 -9.585276 5 C s
162 -9.532428 6 C pz 101 -8.465304 4 C s
104 -8.288913 4 C pz 178 8.244566 7 H s
131 7.776326 5 C px 102 7.056956 4 C px
159 -5.195895 6 C s 126 5.087565 5 C s
Vector 82 Occ=0.000000D+00 E= 2.419872D-01
MO Center= 3.1D-01, 5.6D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.459818 2 C s 159 -10.581718 6 C s
130 -9.599771 5 C s 102 8.956361 4 C px
131 8.712677 5 C px 160 8.500021 6 C px
101 6.264388 4 C s 46 -5.033458 2 C pz
133 -5.029414 5 C pz 132 -4.759642 5 C py
Vector 83 Occ=0.000000D+00 E= 2.546923D-01
MO Center= -7.8D-01, 5.1D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.705539 2 C s 101 -21.008405 4 C s
159 12.274362 6 C s 103 7.636028 4 C py
133 -5.378349 5 C pz 104 -5.191929 4 C pz
46 -5.049868 2 C pz 285 -4.958236 11 N s
314 -4.816074 13 H s 160 4.474784 6 C px
Vector 84 Occ=0.000000D+00 E= 2.636207D-01
MO Center= 2.5D-01, 1.3D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.347270 6 C px 43 -9.081747 2 C s
101 7.812370 4 C s 131 -4.927052 5 C px
104 4.779726 4 C pz 162 -4.548263 6 C pz
103 4.468341 4 C py 198 4.482500 8 C s
46 3.612919 2 C pz 285 -3.568626 11 N s
Vector 85 Occ=0.000000D+00 E= 2.667718D-01
MO Center= -3.5D-01, -5.7D-01, 2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.250262 2 C s 101 -8.468630 4 C s
160 7.224340 6 C px 104 -5.757899 4 C pz
285 -5.382572 11 N s 324 -5.005078 14 H s
199 -4.852149 8 C px 126 -4.727106 5 C s
159 4.370536 6 C s 72 -4.074711 3 O s
Vector 86 Occ=0.000000D+00 E= 2.710921D-01
MO Center= 3.3D-02, -7.4D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -32.462571 8 C s 159 30.051323 6 C s
130 27.002738 5 C s 101 -18.285517 4 C s
285 -13.084484 11 N s 161 -9.875483 6 C py
200 -7.031538 8 C py 194 -6.224117 8 C s
227 6.209857 9 O s 102 -4.839599 4 C px
Vector 87 Occ=0.000000D+00 E= 2.763661D-01
MO Center= 2.7D-01, -2.2D-01, 3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.119274 6 C s 101 -18.815451 4 C s
160 12.388544 6 C px 130 11.745119 5 C s
131 -11.188609 5 C px 285 -10.155604 11 N s
102 -5.838559 4 C px 103 -4.357551 4 C py
132 4.125779 5 C py 178 -4.016303 7 H s
Vector 88 Occ=0.000000D+00 E= 2.869597D-01
MO Center= -2.3D-02, -1.4D+00, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.354803 4 C s 198 13.749881 8 C s
159 -13.414662 6 C s 285 -8.748546 11 N s
130 -7.338087 5 C s 200 6.384187 8 C py
131 5.818131 5 C px 102 4.312239 4 C px
132 -3.594347 5 C py 161 3.515367 6 C py
Vector 89 Occ=0.000000D+00 E= 2.885866D-01
MO Center= -6.8D-01, -6.8D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.010927 4 C s 159 -13.961126 6 C s
131 6.964686 5 C px 130 -5.986776 5 C s
162 5.660974 6 C pz 132 -5.421046 5 C py
285 4.440305 11 N s 103 4.186508 4 C py
102 3.881694 4 C px 160 -3.156851 6 C px
Vector 90 Occ=0.000000D+00 E= 2.927560D-01
MO Center= 7.3D-02, -8.7D-01, 8.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.218098 8 C s 101 10.527158 4 C s
159 -10.064627 6 C s 43 -7.404886 2 C s
160 7.203891 6 C px 130 -5.799731 5 C s
131 -5.676152 5 C px 103 -5.388209 4 C py
161 5.172772 6 C py 162 -4.550192 6 C pz
Vector 91 Occ=0.000000D+00 E= 2.960840D-01
MO Center= -9.7D-02, -5.2D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.113826 8 C s 43 -5.898562 2 C s
101 5.365499 4 C s 159 -5.189244 6 C s
130 -4.811554 5 C s 160 4.655924 6 C px
200 4.366483 8 C py 161 4.016739 6 C py
132 3.977445 5 C py 304 3.641078 12 H s
Vector 92 Occ=0.000000D+00 E= 3.036082D-01
MO Center= -6.5D-01, 2.1D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.849820 4 C s 159 -23.481295 6 C s
103 -7.573197 4 C py 131 7.385242 5 C px
162 7.092296 6 C pz 43 -6.698830 2 C s
39 -5.514072 2 C s 130 -5.169789 5 C s
161 -5.171641 6 C py 324 -4.545201 14 H s
Vector 93 Occ=0.000000D+00 E= 3.050659D-01
MO Center= -1.1D-01, 3.0D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.852286 4 C s 159 -29.970259 6 C s
43 -27.207323 2 C s 198 18.849615 8 C s
285 13.762900 11 N s 130 -11.608000 5 C s
161 7.991015 6 C py 104 6.788935 4 C pz
46 5.797801 2 C pz 162 4.982840 6 C pz
Vector 94 Occ=0.000000D+00 E= 3.162881D-01
MO Center= -1.2D+00, 8.4D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.494195 4 C s 159 -23.645493 6 C s
198 15.005829 8 C s 43 -13.017677 2 C s
131 7.986651 5 C px 161 5.979586 6 C py
102 5.879328 4 C px 132 -5.409206 5 C py
104 5.150356 4 C pz 285 -4.473001 11 N s
Vector 95 Occ=0.000000D+00 E= 3.305780D-01
MO Center= -9.0D-01, 2.6D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.296287 4 C s 159 -15.666772 6 C s
43 -13.461874 2 C s 103 -9.163922 4 C py
131 6.997736 5 C px 160 -6.551612 6 C px
178 5.601432 7 H s 324 -5.045569 14 H s
314 4.909855 13 H s 334 -4.740072 15 H s
Vector 96 Occ=0.000000D+00 E= 3.353414D-01
MO Center= -5.5D-01, -4.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.865908 4 C s 43 -13.234085 2 C s
130 7.245865 5 C s 256 -5.434145 10 O s
198 4.793968 8 C s 46 4.310111 2 C pz
160 4.199781 6 C px 178 -3.572251 7 H s
39 -3.103910 2 C s 104 2.908534 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.370083D-01
MO Center= -7.2D-01, 5.2D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.198945 6 C s 130 9.557220 5 C s
198 -9.095261 8 C s 101 -6.937957 4 C s
43 -6.799561 2 C s 102 -4.741791 4 C px
285 -4.411092 11 N s 72 4.387524 3 O s
126 4.280981 5 C s 227 4.225470 9 O s
Vector 98 Occ=0.000000D+00 E= 3.451892D-01
MO Center= 1.5D-01, -1.6D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 20.489852 11 N s 101 -7.482155 4 C s
14 -6.246526 1 O s 373 -5.476032 19 H s
160 -5.392122 6 C px 303 5.194769 12 H s
353 -4.167606 17 H s 130 -3.950586 5 C s
43 3.820594 2 C s 363 -3.718850 18 H s
Vector 99 Occ=0.000000D+00 E= 3.504274D-01
MO Center= -6.6D-01, 1.7D-01, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.444938 6 C s 130 25.793954 5 C s
43 -14.046897 2 C s 101 -11.575669 4 C s
198 -9.514743 8 C s 102 -9.214736 4 C px
160 -7.613988 6 C px 178 -6.882062 7 H s
285 -6.561998 11 N s 227 -5.987762 9 O s
Vector 100 Occ=0.000000D+00 E= 3.639707D-01
MO Center= -6.0D-01, -3.3D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.426811 4 C s 43 -14.488896 2 C s
130 10.934320 5 C s 103 -6.190863 4 C py
324 -5.364474 14 H s 323 -4.321007 14 H s
46 4.228047 2 C pz 314 4.027882 13 H s
72 3.849831 3 O s 162 3.653004 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.737207D-01
MO Center= -3.9D-02, -1.5D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.758876 4 C s 198 -21.943190 8 C s
130 17.400973 5 C s 43 -15.234082 2 C s
256 11.927161 10 O s 132 -8.657471 5 C py
159 -7.855873 6 C s 104 7.369252 4 C pz
200 -6.606687 8 C py 353 -6.587976 17 H s
Vector 102 Occ=0.000000D+00 E= 3.845467D-01
MO Center= -4.5D-01, 5.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.305535 6 C s 198 -6.417673 8 C s
43 6.324654 2 C s 130 6.347512 5 C s
132 6.063387 5 C py 161 -6.049330 6 C py
133 5.433008 5 C pz 334 -5.448832 15 H s
101 -5.158954 4 C s 126 4.907489 5 C s
Vector 103 Occ=0.000000D+00 E= 3.934452D-01
MO Center= -2.8D-01, 1.1D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.901083 4 C s 43 -18.686473 2 C s
159 -16.238566 6 C s 14 8.357175 1 O s
285 6.838496 11 N s 131 6.514036 5 C px
303 -5.938699 12 H s 162 5.448618 6 C pz
132 -5.342822 5 C py 198 -5.224353 8 C s
Vector 104 Occ=0.000000D+00 E= 3.992254D-01
MO Center= 3.3D-01, -5.4D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.796345 2 C s 101 9.398633 4 C s
14 -8.538705 1 O s 256 -8.492957 10 O s
159 -8.297095 6 C s 102 6.688291 4 C px
131 6.529600 5 C px 303 5.381712 12 H s
199 5.190402 8 C px 130 -4.475600 5 C s
Vector 105 Occ=0.000000D+00 E= 4.093123D-01
MO Center= 6.3D-02, -4.9D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.727925 2 C s 285 -13.270856 11 N s
160 8.814066 6 C px 14 -8.169252 1 O s
131 7.725732 5 C px 199 -7.104758 8 C px
104 -6.464852 4 C pz 130 -6.126234 5 C s
102 5.701508 4 C px 46 -5.322226 2 C pz
Vector 106 Occ=0.000000D+00 E= 4.225885D-01
MO Center= -7.1D-01, 6.3D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.316861 2 C s 103 8.849748 4 C py
14 -8.483154 1 O s 39 7.634774 2 C s
131 7.599885 5 C px 159 -6.521858 6 C s
72 -6.412893 3 O s 102 6.216006 4 C px
132 -6.166257 5 C py 130 -5.979336 5 C s
Vector 107 Occ=0.000000D+00 E= 4.323736D-01
MO Center= -2.5D-01, 6.8D-01, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.577898 4 C s 159 -17.343821 6 C s
285 9.927385 11 N s 43 -9.380863 2 C s
97 8.266511 4 C s 39 -5.158009 2 C s
131 4.648934 5 C px 72 3.674055 3 O s
227 3.507676 9 O s 313 -3.447061 13 H s
Vector 108 Occ=0.000000D+00 E= 4.436913D-01
MO Center= 4.5D-02, 6.6D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.262922 8 C s 14 8.476583 1 O s
43 -8.025971 2 C s 101 7.583908 4 C s
126 6.359837 5 C s 159 -5.205572 6 C s
161 4.928091 6 C py 130 -4.455062 5 C s
200 4.433069 8 C py 155 4.329595 6 C s
Vector 109 Occ=0.000000D+00 E= 4.649406D-01
MO Center= 7.7D-01, 2.6D-02, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.041189 8 C s 101 -14.160358 4 C s
161 12.831773 6 C py 130 -12.383965 5 C s
133 -9.211418 5 C pz 155 6.323244 6 C s
256 -5.187999 10 O s 344 -4.945230 16 H s
194 4.432969 8 C s 199 4.394602 8 C px
Vector 110 Occ=0.000000D+00 E= 4.677668D-01
MO Center= -5.7D-01, 5.5D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.749450 4 C s 103 -7.323808 4 C py
72 -6.048984 3 O s 227 6.076152 9 O s
159 -4.863351 6 C s 198 -4.474409 8 C s
324 -4.250880 14 H s 43 4.180236 2 C s
256 -3.813088 10 O s 323 -3.804052 14 H s
Vector 111 Occ=0.000000D+00 E= 4.777152D-01
MO Center= -7.4D-01, 5.8D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.660690 2 C s 14 -10.771308 1 O s
39 10.325195 2 C s 159 -8.401208 6 C s
198 8.429582 8 C s 130 -7.198316 5 C s
101 6.926727 4 C s 72 -6.868019 3 O s
227 -5.832686 9 O s 97 5.759002 4 C s
Vector 112 Occ=0.000000D+00 E= 4.854474D-01
MO Center= 6.5D-01, 9.9D-02, -4.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.845984 2 C s 101 -11.474011 4 C s
155 -10.295422 6 C s 285 6.028843 11 N s
126 4.920561 5 C s 133 -4.628683 5 C pz
194 4.520850 8 C s 14 -4.465659 1 O s
130 -4.374742 5 C s 198 -4.296218 8 C s
Vector 113 Occ=0.000000D+00 E= 4.951207D-01
MO Center= 5.5D-01, 2.9D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.791537 8 C s 126 7.419358 5 C s
130 -5.648727 5 C s 155 -4.984282 6 C s
227 -4.337622 9 O s 161 4.134833 6 C py
353 4.100282 17 H s 200 3.179863 8 C py
122 -2.803877 5 C s 256 -2.771405 10 O s
Vector 114 Occ=0.000000D+00 E= 5.172928D-01
MO Center= 1.0D+00, -6.6D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.357630 4 C s 159 -14.886790 6 C s
198 12.339928 8 C s 130 -9.511237 5 C s
155 -6.924879 6 C s 353 -6.373231 17 H s
131 6.109822 5 C px 194 5.500581 8 C s
126 4.899807 5 C s 102 4.656623 4 C px
center of mass
--------------
x = -0.11620602 y = -0.10377914 z = 0.12474973
moments of inertia (a.u.)
------------------
1460.122632717676 525.165615347871 419.515097315192
525.165615347871 1581.774934624162 -298.856592119703
419.515097315192 -298.856592119703 2290.149165384416
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.126807 2.506831 2.506831 -2.886855
1 0 1 0 0.329371 2.219920 2.219920 -4.110469
1 0 0 1 -1.361057 -3.435918 -3.435918 5.510779
2 2 0 0 -41.531265 -351.197662 -351.197662 660.864059
2 1 1 0 3.802919 135.277689 135.277689 -266.752460
2 1 0 1 4.090900 109.032528 109.032528 -213.974157
2 0 2 0 -53.091911 -311.715863 -311.715863 570.339815
2 0 1 1 -6.145702 -73.018779 -73.018779 139.891856
2 0 0 2 -47.296000 -125.975289 -125.975289 204.654577
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.583355 -0.159393 2.433269 0.001488 -0.000448 -0.003798
2 C -3.033050 2.170145 1.604790 0.000130 -0.009036 -0.003030
3 O -3.234066 3.995123 2.965685 -0.000611 0.006816 0.004420
4 C -2.107677 2.347432 -1.117055 -0.001892 0.001939 -0.003292
5 C 0.789550 2.107175 -1.338834 -0.000011 0.000031 0.002330
6 C 2.138852 -0.166893 -0.110779 0.003342 0.001251 -0.003685
7 H 1.856165 -0.068765 1.935071 -0.000146 -0.001068 -0.000285
8 C 1.061883 -2.788400 -0.786600 -0.004398 -0.001008 -0.000739
9 O -1.173786 -3.233487 -0.937748 0.002036 0.002517 0.001715
10 O 2.795145 -4.592671 -1.065231 0.004071 -0.001024 0.000507
11 N 4.876938 -0.188475 -0.538002 0.001210 0.004074 0.000628
12 H -3.141153 -1.404335 1.147651 -0.000454 0.001976 0.001229
13 H -2.630438 4.218306 -1.778382 0.000735 -0.000311 0.001910
14 H -3.036367 0.926409 -2.274076 0.000226 -0.000735 0.000885
15 H 1.629090 3.793488 -0.505501 -0.000935 -0.000341 -0.000343
16 H 1.280202 2.141894 -3.342888 0.000093 0.000176 0.001025
17 H 4.423899 -3.768183 -0.760057 -0.002573 -0.001046 0.000352
18 H 5.779098 1.093631 0.545674 -0.001214 -0.000799 -0.001357
19 H 5.285237 0.183075 -2.367616 -0.001098 -0.002962 0.001527
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.96 |
----------------------------------------
| WALL | 0.01 | 10.97 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -551.83170524 -7.2D-04 0.00813 0.00126 0.05054 0.22417 524.3
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 1.34039 -0.00247
2 Stretch 1 12 0.97550 -0.00230
3 Stretch 2 3 1.20937 0.00813
4 Stretch 2 4 1.52419 -0.00126
5 Stretch 4 5 1.54288 0.00027
6 Stretch 4 13 1.08588 -0.00109
7 Stretch 4 14 1.08713 -0.00009
8 Stretch 5 6 1.54281 0.00007
9 Stretch 5 15 1.09002 -0.00080
10 Stretch 5 16 1.09198 -0.00097
11 Stretch 6 7 1.09414 -0.00031
12 Stretch 6 8 1.54180 0.00040
13 Stretch 6 11 1.46651 -0.00121
14 Stretch 8 9 1.20893 -0.00260
15 Stretch 8 10 1.33214 0.00242
16 Stretch 10 17 0.97944 -0.00267
17 Stretch 11 18 1.00850 -0.00188
18 Stretch 11 19 1.01130 -0.00228
19 Bend 1 2 3 121.36787 0.00129
20 Bend 1 2 4 115.81645 -0.00192
21 Bend 2 1 12 109.93040 -0.00055
22 Bend 2 4 5 112.70944 -0.00034
23 Bend 2 4 13 106.18981 0.00031
24 Bend 2 4 14 110.14537 -0.00054
25 Bend 3 2 4 122.80785 0.00063
26 Bend 4 5 6 119.47988 -0.00015
27 Bend 4 5 15 107.86475 0.00032
28 Bend 4 5 16 107.98450 -0.00038
29 Bend 5 4 13 107.68365 0.00014
30 Bend 5 4 14 110.44842 0.00012
31 Bend 5 6 7 108.45071 -0.00027
32 Bend 5 6 8 115.66007 -0.00006
33 Bend 5 6 11 113.47798 0.00020
34 Bend 6 5 15 106.23132 -0.00024
35 Bend 6 5 16 108.18923 0.00050
36 Bend 6 8 9 123.52987 -0.00183
37 Bend 6 8 10 114.58540 0.00081
38 Bend 6 11 18 112.01239 -0.00005
39 Bend 6 11 19 110.92593 -0.00026
40 Bend 7 6 8 102.80765 -0.00061
41 Bend 7 6 11 106.73760 0.00007
42 Bend 8 6 11 108.81076 0.00058
43 Bend 8 10 17 105.56717 -0.00035
44 Bend 9 8 10 121.79130 0.00099
45 Bend 13 4 14 109.51003 0.00037
46 Bend 15 5 16 106.39257 -0.00004
47 Bend 18 11 19 108.20708 0.00048
48 Torsion 1 2 4 5 -89.78307 0.00023
49 Torsion 1 2 4 13 152.54599 0.00006
50 Torsion 1 2 4 14 34.06071 -0.00027
51 Torsion 2 4 5 6 52.63564 -0.00096
52 Torsion 2 4 5 15 -68.66709 -0.00080
53 Torsion 2 4 5 16 176.72698 -0.00072
54 Torsion 3 2 1 12 -173.95317 -0.00004
55 Torsion 3 2 4 5 89.21111 0.00023
56 Torsion 3 2 4 13 -28.45983 0.00006
57 Torsion 3 2 4 14 -146.94511 -0.00027
58 Torsion 4 2 1 12 5.05674 -0.00005
59 Torsion 4 5 6 7 -63.31975 -0.00028
60 Torsion 4 5 6 8 51.48599 -0.00127
61 Torsion 4 5 6 11 178.26130 -0.00031
62 Torsion 5 6 8 9 -40.89271 0.00037
63 Torsion 5 6 8 10 142.57160 0.00094
64 Torsion 5 6 11 18 75.32241 -0.00055
65 Torsion 5 6 11 19 -45.70226 -0.00095
66 Torsion 6 5 4 13 169.42248 -0.00069
67 Torsion 6 5 4 14 -71.04046 -0.00009
68 Torsion 6 8 10 17 -0.14407 0.00003
69 Torsion 7 6 5 15 58.79376 -0.00016
70 Torsion 7 6 5 16 172.68788 -0.00009
71 Torsion 7 6 8 9 77.09542 -0.00040
72 Torsion 7 6 8 10 -99.44027 0.00017
73 Torsion 7 6 11 18 -44.08022 -0.00038
74 Torsion 7 6 11 19 -165.10489 -0.00078
75 Torsion 8 6 5 15 173.59950 -0.00115
76 Torsion 8 6 5 16 -72.50637 -0.00108
77 Torsion 8 6 11 18 -154.38338 0.00003
78 Torsion 8 6 11 19 84.59195 -0.00037
79 Torsion 9 8 6 11 -169.98490 -0.00038
80 Torsion 9 8 10 17 -176.74659 0.00069
81 Torsion 10 8 6 11 13.47940 0.00019
82 Torsion 11 6 5 15 -59.62519 -0.00019
83 Torsion 11 6 5 16 54.26894 -0.00012
84 Torsion 13 4 5 15 48.11976 -0.00053
85 Torsion 13 4 5 16 -66.48618 -0.00045
86 Torsion 14 4 5 15 167.65681 0.00007
87 Torsion 14 4 5 16 53.05088 0.00015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.98894E-06
Largest S eigenvalue : 6.98894E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.99D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 518.7
Time prior to 1st pass: 518.7
Grid integrated density: 78.000101329111
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8304708390 -1.12D+03 5.22D-04 1.06D-02 524.3
Grid integrated density: 78.000101680165
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8321522934 -1.68D-03 7.94D-05 3.50D-04 529.9
Grid integrated density: 78.000101583543
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8321011230 5.12D-05 4.83D-05 1.05D-03 535.5
Grid integrated density: 78.000101677720
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8321903295 -8.92D-05 1.45D-05 2.46D-05 541.1
Grid integrated density: 78.000101657348
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8321919474 -1.62D-06 6.30D-06 9.53D-06 546.7
Grid integrated density: 78.000101662822
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -551.8321927928 -8.45D-07 1.40D-06 3.13D-07 552.3
Total DFT energy = -551.832192792811
One electron energy = -1877.635085667907
Coulomb energy = 830.701949904199
Exchange-Corr. energy = -71.871608313163
Nuclear repulsion energy = 566.972551284060
Numeric. integr. density = 78.000101662822
Total iterative time = 33.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020086D+01
MO Center= -1.1D+00, 1.2D+00, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565205 4 C s 89 0.452887 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138905D+00
MO Center= 8.7D-01, -2.0D+00, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.407791 10 O s 219 0.251045 9 O s
252 0.249792 10 O s 190 0.225738 8 C s
Vector 12 Occ=2.000000D+00 E=-1.100377D+00
MO Center= -1.7D+00, 6.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.407146 1 O s 64 0.254643 3 O s
10 0.246945 1 O s 35 0.228567 2 C s
68 0.151824 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056816D+00
MO Center= 2.6D-01, -1.8D+00, -4.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.412603 9 O s 248 -0.308863 10 O s
223 0.296919 9 O s 252 -0.191400 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019350D+00
MO Center= -1.7D+00, 1.2D+00, 1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.407127 3 O s 6 -0.324679 1 O s
68 0.281151 3 O s 10 -0.206382 1 O s
Vector 15 Occ=2.000000D+00 E=-9.482939D-01
MO Center= 2.2D+00, -5.2D-03, -2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.432505 11 N s 151 0.227286 6 C s
281 0.223343 11 N s 273 -0.150597 11 N s
Vector 16 Occ=2.000000D+00 E=-8.200908D-01
MO Center= 1.3D-01, 8.8D-01, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.312142 5 C s 93 0.270950 4 C s
277 -0.172385 11 N s
Vector 17 Occ=2.000000D+00 E=-7.432488D-01
MO Center= 4.7D-01, 1.8D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.297156 6 C s 93 -0.250743 4 C s
277 -0.166456 11 N s 190 0.160241 8 C s
Vector 18 Occ=2.000000D+00 E=-6.723193D-01
MO Center= 9.6D-02, 4.8D-01, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.294414 5 C s 190 -0.186160 8 C s
93 -0.184200 4 C s 35 -0.166467 2 C s
Vector 19 Occ=2.000000D+00 E=-6.372523D-01
MO Center= 1.1D+00, -1.7D+00, -4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.288244 10 O px 245 0.197393 10 O px
190 -0.193374 8 C s 253 0.187059 10 O px
Vector 20 Occ=2.000000D+00 E=-6.112701D-01
MO Center= -1.5D+00, 1.1D-01, 8.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.292106 1 O py 35 0.238366 2 C s
4 0.199467 1 O py 12 0.187881 1 O py
Vector 21 Occ=2.000000D+00 E=-5.835492D-01
MO Center= 1.5D+00, -2.3D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.185105 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.348026D-01
MO Center= 7.2D-01, 3.2D-02, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.151183 8 C s 278 0.151469 11 N px
Vector 23 Occ=2.000000D+00 E=-5.266024D-01
MO Center= 3.3D-01, 2.4D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.169441 11 N px 152 0.166518 6 C px
Vector 24 Occ=2.000000D+00 E=-5.043575D-01
MO Center= 9.5D-02, 1.9D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.184598 6 C s 101 0.182251 4 C s
124 -0.161748 5 C py
Vector 25 Occ=2.000000D+00 E=-4.900662D-01
MO Center= -9.3D-02, -8.4D-01, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.234530 9 O px 223 -0.185635 9 O s
191 -0.182946 8 C px 224 0.173972 9 O px
216 0.167402 9 O px
Vector 26 Occ=2.000000D+00 E=-4.854120D-01
MO Center= 7.3D-01, -5.8D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.207530 4 C s 280 0.165441 11 N pz
Vector 27 Occ=2.000000D+00 E=-4.661649D-01
MO Center= -1.7D-01, -1.6D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.157715 10 O pz
Vector 28 Occ=2.000000D+00 E=-4.563235D-01
MO Center= -8.2D-01, 7.3D-01, 6.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.161644 3 O s 64 0.157969 3 O s
Vector 29 Occ=2.000000D+00 E=-4.471877D-01
MO Center= -7.0D-01, 1.0D+00, 5.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.186735 3 O s 66 0.175000 3 O py
Vector 30 Occ=2.000000D+00 E=-4.168116D-01
MO Center= 1.7D-01, -6.2D-01, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.194654 10 O py 252 -0.167575 10 O s
254 0.151432 10 O py
Vector 31 Occ=2.000000D+00 E=-4.073104D-01
MO Center= 1.2D-01, 2.6D-01, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.182201 6 C pz 176 0.153391 7 H s
Vector 32 Occ=2.000000D+00 E=-4.018621D-01
MO Center= -6.1D-01, 5.7D-01, 3.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.193835 1 O px 94 -0.176727 4 C px
123 0.175407 5 C px 11 0.170949 1 O px
130 0.166852 5 C s 159 0.160451 6 C s
Vector 33 Occ=2.000000D+00 E=-3.923629D-01
MO Center= 3.5D-02, 4.8D-01, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -0.153455 15 H s
Vector 34 Occ=2.000000D+00 E=-3.653928D-01
MO Center= -9.0D-01, 4.6D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.219572 1 O pz 13 0.176222 1 O pz
5 0.152145 1 O pz
Vector 35 Occ=2.000000D+00 E=-3.519222D-01
MO Center= 2.1D-01, -1.7D+00, -3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.288813 10 O pz 222 0.285752 9 O pz
255 -0.262779 10 O pz 226 0.250052 9 O pz
247 -0.197027 10 O pz 218 0.194858 9 O pz
Vector 36 Occ=2.000000D+00 E=-3.259164D-01
MO Center= 1.1D+00, -5.8D-01, -3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.225924 9 O py 279 0.222804 11 N py
283 0.222529 11 N py 225 0.212561 9 O py
217 0.156927 9 O py 275 0.154316 11 N py
Vector 37 Occ=2.000000D+00 E=-3.201693D-01
MO Center= -1.7D+00, 8.9D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.276943 3 O px 7 0.267495 1 O px
11 0.255334 1 O px 69 -0.240254 3 O px
61 -0.189330 3 O px 3 0.183410 1 O px
Vector 38 Occ=2.000000D+00 E=-2.993267D-01
MO Center= 7.4D-01, -7.6D-01, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.268176 9 O py 225 0.256700 9 O py
279 -0.215805 11 N py 283 -0.211481 11 N py
217 0.186442 9 O py
Vector 39 Occ=2.000000D+00 E=-2.760117D-01
MO Center= -1.6D+00, 1.8D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.394597 4 C s 67 -0.315241 3 O pz
71 -0.288106 3 O pz 159 -0.278981 6 C s
63 -0.218365 3 O pz 66 0.196657 3 O py
43 -0.193163 2 C s 70 0.174715 3 O py
Vector 40 Occ=0.000000D+00 E=-4.585509D-02
MO Center= 1.6D+00, -2.2D-01, -3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.765638 7 H s 344 0.524042 16 H s
162 -0.516181 6 C pz 364 0.511945 18 H s
43 -0.504520 2 C s 101 -0.494344 4 C s
130 -0.476770 5 C s 159 -0.472261 6 C s
281 -0.457880 11 N s 198 -0.442728 8 C s
Vector 41 Occ=0.000000D+00 E=-2.494959D-02
MO Center= 1.7D+00, -3.8D-01, -9.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.595747 6 C s 160 1.260158 6 C px
101 -0.998660 4 C s 285 -0.896228 11 N s
374 -0.893851 19 H s 43 0.817676 2 C s
198 0.801731 8 C s 162 -0.726722 6 C pz
344 -0.685558 16 H s 130 0.676868 5 C s
Vector 42 Occ=0.000000D+00 E=-1.300143D-02
MO Center= 2.6D-01, 1.1D+00, -6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.460400 4 C s 344 -1.511232 16 H s
159 -1.281029 6 C s 314 -0.972616 13 H s
364 0.808008 18 H s 133 -0.730443 5 C pz
178 0.631794 7 H s 324 -0.551851 14 H s
43 -0.452312 2 C s 97 0.423941 4 C s
Vector 43 Occ=0.000000D+00 E= 2.065207D-04
MO Center= 1.6D+00, 8.7D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 1.407984 19 H s 178 -1.230798 7 H s
314 -1.224364 13 H s 334 -1.082200 15 H s
364 -0.990674 18 H s 159 0.983949 6 C s
43 0.827725 2 C s 103 0.746679 4 C py
198 0.717808 8 C s 344 0.618773 16 H s
Vector 44 Occ=0.000000D+00 E= 3.148324D-03
MO Center= 1.3D+00, -6.4D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.864643 8 C s 178 -2.035554 7 H s
130 -1.875791 5 C s 159 -1.853988 6 C s
101 1.568181 4 C s 334 1.503676 15 H s
162 1.438536 6 C pz 324 -1.319664 14 H s
354 -1.314941 17 H s 103 -0.978111 4 C py
Vector 45 Occ=0.000000D+00 E= 6.347591D-03
MO Center= -1.2D+00, 1.4D+00, -3.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.772675 4 C s 344 -1.327328 16 H s
131 1.145723 5 C px 198 0.875884 8 C s
314 -0.852321 13 H s 334 -0.771290 15 H s
43 0.760506 2 C s 285 -0.746325 11 N s
159 -0.702589 6 C s 102 0.688773 4 C px
Vector 46 Occ=0.000000D+00 E= 2.799135D-02
MO Center= 1.2D+00, 1.7D-01, -9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.363476 13 H s 101 -2.932415 4 C s
159 2.738226 6 C s 198 -2.682088 8 C s
324 -2.418934 14 H s 103 -2.285096 4 C py
354 2.255027 17 H s 130 1.922739 5 C s
344 -1.608046 16 H s 178 -1.247313 7 H s
Vector 47 Occ=0.000000D+00 E= 2.857575D-02
MO Center= 2.1D-01, 5.3D-01, -5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.450693 4 C s 159 -6.915685 6 C s
198 4.043431 8 C s 130 -3.732117 5 C s
160 2.590657 6 C px 324 -2.573384 14 H s
178 2.454033 7 H s 344 1.967203 16 H s
364 -1.861540 18 H s 334 1.206729 15 H s
Vector 48 Occ=0.000000D+00 E= 3.784037D-02
MO Center= -1.2D-01, 1.9D-01, -3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.529837 2 C s 101 -4.453594 4 C s
344 3.701620 16 H s 130 -2.751741 5 C s
334 -2.701099 15 H s 374 -2.512478 19 H s
304 -2.326988 12 H s 133 2.289955 5 C pz
104 -1.902275 4 C pz 162 -1.735964 6 C pz
Vector 49 Occ=0.000000D+00 E= 4.271570D-02
MO Center= 4.1D-01, 4.6D-01, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -4.956748 15 H s 178 4.636417 7 H s
314 4.355592 13 H s 103 -4.071821 4 C py
324 -3.691439 14 H s 162 -3.238308 6 C pz
43 -3.216092 2 C s 132 3.033741 5 C py
101 2.871398 4 C s 133 2.704903 5 C pz
Vector 50 Occ=0.000000D+00 E= 5.070654D-02
MO Center= 2.5D-01, 1.1D-01, -6.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.880407 8 C s 161 4.677994 6 C py
130 -3.804765 5 C s 344 -3.285669 16 H s
285 -2.941741 11 N s 101 -2.777166 4 C s
200 2.384949 8 C py 160 2.327625 6 C px
133 -2.170382 5 C pz 364 -2.006636 18 H s
Vector 51 Occ=0.000000D+00 E= 6.543577D-02
MO Center= 5.2D-01, 3.7D-01, 1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.904016 2 C s 285 -4.945526 11 N s
160 4.067858 6 C px 159 3.915914 6 C s
344 -3.314922 16 H s 131 3.136726 5 C px
101 -2.929795 4 C s 46 -2.689313 2 C pz
102 2.656266 4 C px 314 2.540235 13 H s
Vector 52 Occ=0.000000D+00 E= 7.296227D-02
MO Center= 2.0D-01, -3.3D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.527793 2 C s 324 4.799576 14 H s
101 -4.279290 4 C s 314 -3.710514 13 H s
103 3.378520 4 C py 285 -3.285318 11 N s
160 2.698623 6 C px 364 -2.253186 18 H s
344 -2.215785 16 H s 200 1.988246 8 C py
Vector 53 Occ=0.000000D+00 E= 7.775881D-02
MO Center= 3.3D-01, 4.7D-01, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.253918 4 C s 285 -4.742356 11 N s
43 -3.742364 2 C s 130 3.650481 5 C s
160 3.656291 6 C px 374 -3.250506 19 H s
178 -2.951162 7 H s 344 2.759381 16 H s
198 2.631603 8 C s 324 -2.230287 14 H s
Vector 54 Occ=0.000000D+00 E= 8.609403D-02
MO Center= 4.0D-02, -3.2D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.434331 8 C s 101 -8.627893 4 C s
43 8.308922 2 C s 160 6.915210 6 C px
285 -5.352800 11 N s 159 4.604419 6 C s
200 4.372384 8 C py 161 4.180727 6 C py
130 -4.145268 5 C s 131 -3.902224 5 C px
Vector 55 Occ=0.000000D+00 E= 8.917709D-02
MO Center= 2.2D-01, 8.4D-01, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.809637 4 C s 161 -5.816727 6 C py
43 -5.549641 2 C s 198 -5.525192 8 C s
159 -3.928799 6 C s 104 3.430227 4 C pz
130 3.107886 5 C s 103 -1.995271 4 C py
160 1.973546 6 C px 131 1.836997 5 C px
Vector 56 Occ=0.000000D+00 E= 9.537139D-02
MO Center= 1.3D-01, 5.1D-01, 4.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.847765 6 C px 131 -2.524889 5 C px
159 2.470259 6 C s 101 -2.151260 4 C s
334 1.994721 15 H s 46 1.973509 2 C pz
364 -1.784703 18 H s 162 -1.770879 6 C pz
103 -1.618455 4 C py 201 1.504862 8 C pz
Vector 57 Occ=0.000000D+00 E= 9.874394D-02
MO Center= 2.3D-01, -4.0D-01, -5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.885534 8 C s 101 9.875679 4 C s
159 -8.987151 6 C s 130 -6.861846 5 C s
43 6.610165 2 C s 131 4.233005 5 C px
200 3.369734 8 C py 178 -3.291214 7 H s
102 2.662373 4 C px 344 -2.357898 16 H s
Vector 58 Occ=0.000000D+00 E= 1.016248D-01
MO Center= -2.1D-02, -2.1D-01, -8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.419968 4 C s 159 -9.839951 6 C s
43 -7.790170 2 C s 198 7.781806 8 C s
162 4.916493 6 C pz 130 -4.601128 5 C s
285 3.952293 11 N s 131 3.300545 5 C px
46 2.781625 2 C pz 199 2.715526 8 C px
Vector 59 Occ=0.000000D+00 E= 1.041988D-01
MO Center= 3.6D-01, 9.3D-01, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.923425 5 C s 159 5.686262 6 C s
198 -5.386378 8 C s 334 -4.486944 15 H s
101 3.910181 4 C s 199 -3.296111 8 C px
344 -3.265120 16 H s 131 3.181734 5 C px
161 -2.883453 6 C py 304 -2.041620 12 H s
Vector 60 Occ=0.000000D+00 E= 1.117776D-01
MO Center= 4.4D-01, 4.6D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.378992 4 C s 159 -14.549300 6 C s
43 -11.260756 2 C s 178 6.235442 7 H s
198 5.161033 8 C s 130 -4.596790 5 C s
344 -3.865218 16 H s 199 3.386588 8 C px
131 2.984761 5 C px 46 2.726309 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.202433D-01
MO Center= -4.4D-01, 6.3D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.401216 8 C s 130 -7.208135 5 C s
159 -6.262461 6 C s 161 6.209318 6 C py
103 -5.769788 4 C py 314 4.946606 13 H s
133 -4.722329 5 C pz 101 4.100396 4 C s
104 3.966999 4 C pz 132 3.613763 5 C py
Vector 62 Occ=0.000000D+00 E= 1.244724D-01
MO Center= -9.8D-02, 4.4D-01, -6.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.676254 4 C s 159 -15.435144 6 C s
131 9.384525 5 C px 130 -6.354085 5 C s
102 3.554801 4 C px 132 -3.328120 5 C py
285 3.279166 11 N s 162 3.199121 6 C pz
200 2.932646 8 C py 161 -2.782801 6 C py
Vector 63 Occ=0.000000D+00 E= 1.327828D-01
MO Center= 5.5D-01, 1.2D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.474759 8 C s 159 -14.005412 6 C s
130 -12.004376 5 C s 43 -11.199476 2 C s
161 9.026208 6 C py 101 8.034930 4 C s
334 -6.367563 15 H s 178 6.224101 7 H s
132 5.037692 5 C py 162 -4.773590 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.346570D-01
MO Center= 2.8D-02, 5.5D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.827551 4 C s 159 -11.358545 6 C s
103 -7.846707 4 C py 198 7.527282 8 C s
324 -6.935056 14 H s 314 5.495400 13 H s
130 -4.547270 5 C s 131 4.481906 5 C px
102 3.241350 4 C px 43 -3.133968 2 C s
Vector 65 Occ=0.000000D+00 E= 1.381750D-01
MO Center= 8.8D-01, -9.4D-02, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.123626 6 C s 198 -7.202774 8 C s
130 6.453960 5 C s 160 6.038600 6 C px
161 -5.655747 6 C py 133 5.192072 5 C pz
344 5.194215 16 H s 285 -4.773453 11 N s
102 -4.054800 4 C px 131 -3.310424 5 C px
Vector 66 Occ=0.000000D+00 E= 1.424117D-01
MO Center= -4.1D-01, 2.4D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.069452 4 C s 159 -19.296914 6 C s
324 -7.532120 14 H s 43 -6.242002 2 C s
130 -5.658192 5 C s 198 5.617642 8 C s
344 5.453002 16 H s 133 5.124081 5 C pz
178 4.274702 7 H s 103 -3.718785 4 C py
Vector 67 Occ=0.000000D+00 E= 1.444125D-01
MO Center= 1.4D-01, 1.9D-01, 6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.979453 2 C s 101 -10.370903 4 C s
130 -9.651052 5 C s 46 -7.187626 2 C pz
104 -6.801326 4 C pz 178 5.491735 7 H s
131 4.666295 5 C px 159 -3.784524 6 C s
102 3.698864 4 C px 285 3.467014 11 N s
Vector 68 Occ=0.000000D+00 E= 1.457125D-01
MO Center= 5.0D-01, 4.4D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.491376 4 C s 198 12.380708 8 C s
159 -11.345419 6 C s 162 8.859697 6 C pz
130 -7.255452 5 C s 178 -6.599310 7 H s
133 -6.251463 5 C pz 199 6.120525 8 C px
344 -4.999372 16 H s 161 4.916203 6 C py
Vector 69 Occ=0.000000D+00 E= 1.547701D-01
MO Center= -4.4D-01, 3.9D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.500296 5 C s 159 15.065984 6 C s
198 -12.891681 8 C s 43 -12.420801 2 C s
102 -8.918966 4 C px 161 -6.310851 6 C py
324 -5.925849 14 H s 304 4.422781 12 H s
103 -3.950360 4 C py 132 3.891617 5 C py
Vector 70 Occ=0.000000D+00 E= 1.595525D-01
MO Center= 4.3D-01, 6.7D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.321148 8 C s 101 -8.043299 4 C s
161 7.687739 6 C py 314 -7.115129 13 H s
130 -6.300693 5 C s 103 5.966350 4 C py
334 5.782427 15 H s 131 -5.355174 5 C px
133 -5.337682 5 C pz 102 -4.720169 4 C px
Vector 71 Occ=0.000000D+00 E= 1.609534D-01
MO Center= 5.0D-01, 7.9D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.198459 2 C s 102 8.987873 4 C px
130 -7.406122 5 C s 198 -6.818623 8 C s
159 -5.707155 6 C s 46 -5.627731 2 C pz
161 -5.314231 6 C py 131 4.959236 5 C px
104 -4.853665 4 C pz 132 -4.821169 5 C py
Vector 72 Occ=0.000000D+00 E= 1.653118D-01
MO Center= 6.9D-01, 6.2D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.837777 2 C s 101 -19.613845 4 C s
132 9.328946 5 C py 104 -8.720376 4 C pz
159 7.448300 6 C s 334 -7.363067 15 H s
130 -5.269874 5 C s 162 -5.160214 6 C pz
133 4.928776 5 C pz 46 -4.740483 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.806953D-01
MO Center= 9.4D-01, -2.2D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.132266 8 C s 101 -8.911182 4 C s
285 -6.624196 11 N s 161 5.557285 6 C py
159 4.047230 6 C s 162 -3.798040 6 C pz
288 3.687726 11 N pz 43 3.587076 2 C s
131 -3.457431 5 C px 344 -3.359708 16 H s
Vector 74 Occ=0.000000D+00 E= 1.915225D-01
MO Center= 1.9D-01, 1.0D+00, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.528354 4 C s 159 -26.952684 6 C s
131 15.381889 5 C px 130 -10.165754 5 C s
102 9.887642 4 C px 198 7.288769 8 C s
132 -6.569882 5 C py 103 4.331758 4 C py
324 3.376998 14 H s 43 3.207038 2 C s
Vector 75 Occ=0.000000D+00 E= 1.972620D-01
MO Center= -8.1D-02, 1.7D-01, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.056239 8 C s 43 -14.393117 2 C s
101 12.250683 4 C s 104 8.112214 4 C pz
161 7.718797 6 C py 159 -7.203336 6 C s
130 -5.825230 5 C s 162 5.230314 6 C pz
200 5.152550 8 C py 178 -4.774210 7 H s
Vector 76 Occ=0.000000D+00 E= 2.087504D-01
MO Center= 4.0D-01, 2.2D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.923795 8 C s 161 12.742327 6 C py
133 -11.112558 5 C pz 43 -8.349709 2 C s
104 6.069636 4 C pz 344 -5.310938 16 H s
199 5.012519 8 C px 131 -4.891009 5 C px
334 4.767132 15 H s 102 -4.100090 4 C px
Vector 77 Occ=0.000000D+00 E= 2.127245D-01
MO Center= 4.0D-01, 1.6D-01, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.005052 4 C s 159 -21.487324 6 C s
43 -20.439455 2 C s 198 19.155094 8 C s
131 9.647299 5 C px 162 9.528770 6 C pz
130 -5.536858 5 C s 178 -4.771539 7 H s
46 4.679489 2 C pz 161 4.609692 6 C py
Vector 78 Occ=0.000000D+00 E= 2.160564D-01
MO Center= 3.7D-01, -2.0D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.508152 4 C s 159 -10.584957 6 C s
131 7.206275 5 C px 198 6.448379 8 C s
160 5.911320 6 C px 285 -5.907063 11 N s
132 -4.870191 5 C py 102 4.466454 4 C px
39 -3.018736 2 C s 178 -2.835989 7 H s
Vector 79 Occ=0.000000D+00 E= 2.216577D-01
MO Center= -9.8D-02, -2.6D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.849790 4 C s 43 -23.431576 2 C s
130 15.934446 5 C s 198 -14.481155 8 C s
161 -10.093777 6 C py 104 7.221249 4 C pz
132 -6.656026 5 C py 46 5.945489 2 C pz
162 4.301993 6 C pz 160 4.098332 6 C px
Vector 80 Occ=0.000000D+00 E= 2.318836D-01
MO Center= 7.4D-01, -1.5D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.078488 8 C s 130 -18.877376 5 C s
43 15.482880 2 C s 161 12.372908 6 C py
159 -12.080794 6 C s 344 -5.670867 16 H s
133 -5.596859 5 C pz 200 5.314132 8 C py
131 5.149445 5 C px 102 4.938394 4 C px
Vector 81 Occ=0.000000D+00 E= 2.391459D-01
MO Center= 7.3D-01, -2.3D-01, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.818334 2 C s 162 -9.457748 6 C pz
178 8.385690 7 H s 104 -7.515349 4 C pz
130 -7.296464 5 C s 131 7.071304 5 C px
101 -6.755271 4 C s 102 6.154349 4 C px
159 -4.967076 6 C s 126 4.658172 5 C s
Vector 82 Occ=0.000000D+00 E= 2.424811D-01
MO Center= 2.1D-01, 1.8D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.805173 2 C s 130 -10.962530 5 C s
159 -10.402068 6 C s 102 9.486916 4 C px
131 9.169413 5 C px 160 8.550491 6 C px
46 -5.722297 2 C pz 133 -4.508482 5 C pz
344 -4.399741 16 H s 44 4.070351 2 C px
Vector 83 Occ=0.000000D+00 E= 2.540606D-01
MO Center= -7.3D-01, 5.3D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.560372 2 C s 101 -19.283934 4 C s
159 11.170145 6 C s 103 7.892987 4 C py
133 -5.517935 5 C pz 160 5.006004 6 C px
314 -4.989842 13 H s 285 -4.633051 11 N s
46 -4.474827 2 C pz 334 4.397182 15 H s
Vector 84 Occ=0.000000D+00 E= 2.644749D-01
MO Center= 1.1D-01, 3.6D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.628567 2 C s 101 -10.415819 4 C s
160 -6.945930 6 C px 104 -5.692758 4 C pz
103 -5.254656 4 C py 162 4.842238 6 C pz
324 -4.635669 14 H s 126 -4.455473 5 C s
178 -4.435394 7 H s 46 -4.317398 2 C pz
Vector 85 Occ=0.000000D+00 E= 2.663395D-01
MO Center= -3.7D-01, -5.8D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.557391 2 C s 160 8.056931 6 C px
198 7.074123 8 C s 101 -6.156668 4 C s
285 -5.248264 11 N s 130 -4.750323 5 C s
104 -4.717917 4 C pz 199 -4.686168 8 C px
72 -4.074687 3 O s 126 -4.005376 5 C s
Vector 86 Occ=0.000000D+00 E= 2.712017D-01
MO Center= 1.0D-01, -7.5D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -32.169224 8 C s 159 31.107650 6 C s
130 26.589780 5 C s 101 -20.864642 4 C s
285 -13.395472 11 N s 161 -10.085950 6 C py
200 -6.735090 8 C py 227 5.988616 9 O s
194 -5.926268 8 C s 102 -5.031733 4 C px
Vector 87 Occ=0.000000D+00 E= 2.766921D-01
MO Center= 3.7D-01, -2.5D-01, 5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.588204 6 C s 101 -18.341386 4 C s
160 12.934362 6 C px 130 11.704892 5 C s
131 -10.903282 5 C px 285 -10.628693 11 N s
102 -5.462255 4 C px 199 -3.910576 8 C px
132 3.823449 5 C py 103 -3.750360 4 C py
Vector 88 Occ=0.000000D+00 E= 2.856071D-01
MO Center= -4.2D-01, -2.8D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.154874 4 C s 159 -20.145464 6 C s
198 12.634302 8 C s 130 -9.335111 5 C s
131 9.326068 5 C px 132 -6.158119 5 C py
102 6.010382 4 C px 162 6.000396 6 C pz
285 -5.233191 11 N s 43 -5.018590 2 C s
Vector 89 Occ=0.000000D+00 E= 2.889336D-01
MO Center= -2.8D-01, -1.9D+00, -7.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.669307 11 N s 159 -7.414131 6 C s
101 6.897531 4 C s 198 -4.258378 8 C s
131 4.154038 5 C px 200 -4.127796 8 C py
162 4.065421 6 C pz 160 -3.873254 6 C px
132 -3.395335 5 C py 201 -2.897999 8 C pz
Vector 90 Occ=0.000000D+00 E= 2.934047D-01
MO Center= 2.1D-01, -8.8D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.493265 4 C s 198 9.239217 8 C s
159 -8.881600 6 C s 160 6.581771 6 C px
43 -5.680159 2 C s 103 -5.600582 4 C py
131 -5.120322 5 C px 130 -4.752433 5 C s
162 -4.565327 6 C pz 161 4.092907 6 C py
Vector 91 Occ=0.000000D+00 E= 2.959968D-01
MO Center= -2.7D-01, -4.2D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.530761 8 C s 101 7.085739 4 C s
159 -6.925830 6 C s 160 5.794537 6 C px
130 -5.590885 5 C s 43 -5.504364 2 C s
200 4.497998 8 C py 132 4.117601 5 C py
161 3.764055 6 C py 304 3.564821 12 H s
Vector 92 Occ=0.000000D+00 E= 3.033734D-01
MO Center= -5.7D-01, 2.8D-01, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.418897 4 C s 198 -9.340665 8 C s
159 -8.328367 6 C s 161 -8.220473 6 C py
103 -7.593031 4 C py 131 5.216611 5 C px
162 4.964248 6 C pz 39 -4.763014 2 C s
314 4.602536 13 H s 160 4.407377 6 C px
Vector 93 Occ=0.000000D+00 E= 3.055119D-01
MO Center= -3.0D-01, 2.5D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.533229 4 C s 159 -35.964830 6 C s
43 -27.820932 2 C s 198 17.146182 8 C s
285 14.023275 11 N s 130 -12.822229 5 C s
162 7.573147 6 C pz 104 7.015374 4 C pz
46 6.462754 2 C pz 131 5.701125 5 C px
Vector 94 Occ=0.000000D+00 E= 3.167226D-01
MO Center= -1.2D+00, 8.6D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.694182 4 C s 159 -24.223886 6 C s
198 14.457436 8 C s 43 -13.168953 2 C s
131 8.606395 5 C px 102 6.131418 4 C px
161 5.458030 6 C py 132 -5.417985 5 C py
104 5.083337 4 C pz 162 5.045992 6 C pz
Vector 95 Occ=0.000000D+00 E= 3.299321D-01
MO Center= -1.1D+00, 2.8D-01, 7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.576851 4 C s 159 -15.588087 6 C s
103 -8.885514 4 C py 43 -8.314189 2 C s
131 7.278171 5 C px 160 -6.648878 6 C px
178 5.962093 7 H s 314 4.890884 13 H s
334 -4.599758 15 H s 324 -4.442194 14 H s
Vector 96 Occ=0.000000D+00 E= 3.336519D-01
MO Center= -5.5D-01, -3.2D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.413572 4 C s 43 -12.944130 2 C s
198 7.967378 8 C s 256 -5.756983 10 O s
159 -4.933990 6 C s 160 4.019681 6 C px
130 3.698645 5 C s 46 3.426749 2 C pz
323 -3.290044 14 H s 104 3.111775 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.380239D-01
MO Center= -6.0D-01, 4.9D-01, 7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.915589 6 C s 130 10.326369 5 C s
198 -8.692066 8 C s 43 -8.508253 2 C s
101 -5.526762 4 C s 72 5.025849 3 O s
102 -4.886495 4 C px 103 -4.117783 4 C py
126 4.074643 5 C s 285 -3.876953 11 N s
Vector 98 Occ=0.000000D+00 E= 3.455947D-01
MO Center= 2.6D-01, -1.3D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 21.310943 11 N s 101 -8.270837 4 C s
14 -6.041843 1 O s 160 -5.527091 6 C px
373 -5.489517 19 H s 130 -5.392404 5 C s
43 5.062131 2 C s 303 4.997811 12 H s
353 -4.219764 17 H s 363 -3.969502 18 H s
Vector 99 Occ=0.000000D+00 E= 3.505081D-01
MO Center= -5.8D-01, 1.3D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.079852 6 C s 130 26.964358 5 C s
43 -14.579834 2 C s 101 -12.427352 4 C s
198 -10.160126 8 C s 102 -9.558819 4 C px
160 -7.818062 6 C px 178 -6.805537 7 H s
227 -6.098722 9 O s 285 -6.063048 11 N s
Vector 100 Occ=0.000000D+00 E= 3.635777D-01
MO Center= -6.0D-01, -3.1D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.648683 4 C s 43 -15.088559 2 C s
130 10.607020 5 C s 103 -6.040378 4 C py
324 -5.371048 14 H s 323 -4.385025 14 H s
72 4.116420 3 O s 46 4.072312 2 C pz
314 3.948015 13 H s 104 3.682972 4 C pz
Vector 101 Occ=0.000000D+00 E= 3.718359D-01
MO Center= 4.0D-02, -2.2D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.821010 4 C s 198 -22.003272 8 C s
130 18.253100 5 C s 43 -16.653716 2 C s
256 11.809882 10 O s 132 -8.024138 5 C py
104 7.617974 4 C pz 353 -6.543652 17 H s
200 -6.381799 8 C py 161 -5.814819 6 C py
Vector 102 Occ=0.000000D+00 E= 3.837736D-01
MO Center= -5.7D-01, 6.7D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.897694 6 C s 101 13.287653 4 C s
43 -10.535172 2 C s 132 -7.970026 5 C py
161 5.392959 6 C py 334 5.413926 15 H s
133 -5.068247 5 C pz 130 -4.802845 5 C s
256 4.665771 10 O s 126 -4.607200 5 C s
Vector 103 Occ=0.000000D+00 E= 3.937445D-01
MO Center= -1.6D-01, 2.6D-02, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.582320 4 C s 43 -19.247731 2 C s
159 -16.219349 6 C s 14 9.099360 1 O s
285 7.585378 11 N s 131 6.680045 5 C px
303 -6.295114 12 H s 198 -6.069464 8 C s
162 4.923298 6 C pz 132 -4.517691 5 C py
Vector 104 Occ=0.000000D+00 E= 4.007480D-01
MO Center= 2.3D-01, -4.4D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.404766 2 C s 101 10.822345 4 C s
14 -9.112933 1 O s 159 -8.841575 6 C s
256 -7.979185 10 O s 102 7.334635 4 C px
131 7.034209 5 C px 303 5.330379 12 H s
199 5.201026 8 C px 285 4.961506 11 N s
Vector 105 Occ=0.000000D+00 E= 4.097992D-01
MO Center= 7.3D-02, -5.0D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.986959 2 C s 285 -13.050064 11 N s
160 8.568222 6 C px 14 -7.741722 1 O s
131 7.457598 5 C px 199 -7.148819 8 C px
104 -6.288701 4 C pz 133 5.533963 5 C pz
102 5.427080 4 C px 161 -5.268421 6 C py
Vector 106 Occ=0.000000D+00 E= 4.230578D-01
MO Center= -7.0D-01, 6.5D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.907989 2 C s 103 8.989005 4 C py
14 -8.582024 1 O s 39 7.981101 2 C s
131 7.139788 5 C px 72 -6.576445 3 O s
102 6.182440 4 C px 130 -6.178409 5 C s
132 -6.172197 5 C py 159 -5.650685 6 C s
Vector 107 Occ=0.000000D+00 E= 4.313720D-01
MO Center= -2.8D-01, 6.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.633247 4 C s 159 -18.375517 6 C s
285 9.646323 11 N s 97 8.351540 4 C s
43 -8.293188 2 C s 131 6.049022 5 C px
39 -4.775643 2 C s 313 -3.821938 13 H s
227 3.556790 9 O s 130 -3.371875 5 C s
Vector 108 Occ=0.000000D+00 E= 4.438869D-01
MO Center= 7.4D-02, 6.0D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.435443 8 C s 14 8.163285 1 O s
126 6.298777 5 C s 43 -6.214341 2 C s
101 4.730774 4 C s 155 4.461245 6 C s
200 4.073757 8 C py 161 3.892909 6 C py
45 3.524431 2 C py 130 -3.131249 5 C s
Vector 109 Occ=0.000000D+00 E= 4.644653D-01
MO Center= 7.6D-01, 8.6D-02, -1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.250685 8 C s 101 -13.484497 4 C s
161 13.240831 6 C py 130 -12.905883 5 C s
133 -9.557667 5 C pz 155 6.811188 6 C s
256 -5.283848 10 O s 344 -5.189907 16 H s
43 5.120886 2 C s 194 4.583743 8 C s
Vector 110 Occ=0.000000D+00 E= 4.680918D-01
MO Center= -5.2D-01, 4.5D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.837986 4 C s 103 -7.240271 4 C py
227 6.460944 9 O s 198 -5.938402 8 C s
72 -5.567130 3 O s 159 -4.922231 6 C s
324 -4.209393 14 H s 323 -3.692729 14 H s
256 -3.673772 10 O s 161 -3.565415 6 C py
Vector 111 Occ=0.000000D+00 E= 4.782764D-01
MO Center= -7.9D-01, 6.5D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.974859 2 C s 14 -10.585636 1 O s
39 10.464392 2 C s 159 -8.439614 6 C s
101 8.026378 4 C s 72 -7.456449 3 O s
130 -5.827942 5 C s 102 5.795476 4 C px
97 5.592424 4 C s 227 -5.617364 9 O s
Vector 112 Occ=0.000000D+00 E= 4.846618D-01
MO Center= 6.1D-01, 1.2D-01, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.890997 4 C s 43 11.201017 2 C s
155 -9.591742 6 C s 285 6.005206 11 N s
133 -4.436975 5 C pz 194 4.376608 8 C s
198 -4.383719 8 C s 126 4.296318 5 C s
130 -4.130200 5 C s 159 3.961133 6 C s
Vector 113 Occ=0.000000D+00 E= 4.945517D-01
MO Center= 6.0D-01, 2.6D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.249022 8 C s 126 7.587032 5 C s
130 -5.635979 5 C s 155 -5.390563 6 C s
353 4.269583 17 H s 227 -4.221409 9 O s
161 3.659404 6 C py 200 3.048432 8 C py
256 -2.998053 10 O s 122 -2.840198 5 C s
Vector 114 Occ=0.000000D+00 E= 5.173427D-01
MO Center= 4.4D-01, 1.6D-01, -3.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.736917 6 C s 126 10.176035 5 C s
101 8.923380 4 C s 198 -5.574493 8 C s
43 -5.292203 2 C s 194 -3.986744 8 C s
353 -3.572765 17 H s 177 3.133321 7 H s
151 3.013718 6 C s 122 -2.702011 5 C s
center of mass
--------------
x = -0.11858729 y = -0.09901964 z = 0.11759465
moments of inertia (a.u.)
------------------
1465.706093966327 529.370900658209 424.029747334282
529.370900658209 1591.527019664903 -306.227078202573
424.029747334282 -306.227078202573 2300.932555774890
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.131629 2.592177 2.592177 -3.052725
1 0 1 0 0.336952 2.057333 2.057333 -3.777713
1 0 0 1 -1.305395 -3.161503 -3.161503 5.017610
2 2 0 0 -41.570162 -353.213835 -353.213835 664.857508
2 1 1 0 3.857507 136.295305 136.295305 -268.733103
2 1 0 1 4.141493 110.179006 110.179006 -216.216518
2 0 2 0 -53.223082 -312.414470 -312.414470 571.605858
2 0 1 1 -6.259881 -74.984639 -74.984639 143.709398
2 0 0 2 -47.177453 -126.534832 -126.534832 205.892211
Line search:
step= 1.00 grad=-7.9D-04 hess= 3.0D-04 energy= -551.832193 mode=downhill
new step= 1.32 predicted energy= -551.832223
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.93076555 -0.05734956 1.31762908
2 C 6.0000 -1.60844405 1.16242163 0.84671003
3 O 8.0000 -1.71122893 2.14409217 1.53607738
4 C 6.0000 -1.10937162 1.22380810 -0.59510899
5 C 6.0000 0.42044553 1.09970648 -0.70417681
6 C 6.0000 1.13330587 -0.09558579 -0.04129112
7 H 1.0000 0.99349755 -0.03926662 1.04044520
8 C 6.0000 0.56541868 -1.47902920 -0.42526746
9 O 8.0000 -0.61821607 -1.72475378 -0.49985611
10 O 8.0000 1.48389247 -2.41848829 -0.61524547
11 N 7.0000 2.58436002 -0.09993891 -0.27923978
12 H 1.0000 -1.67728886 -0.74231680 0.66351836
13 H 1.0000 -1.38138077 2.21245273 -0.95418239
14 H 1.0000 -1.61529404 0.48481005 -1.21126484
15 H 1.0000 0.85548680 2.00156078 -0.27554387
16 H 1.0000 0.68203980 1.10644207 -1.76432845
17 H 1.0000 2.34934008 -1.98433909 -0.45373733
18 H 1.0000 3.07157947 0.54798050 0.32516101
19 H 1.0000 2.79178337 0.15357994 -1.23915717
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 566.7270494396
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.1031846065 -3.6712409297 4.8570967165
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.96066E-06
Largest S eigenvalue : 6.96066E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.96D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 552.5
Time prior to 1st pass: 552.5
Grid integrated density: 78.000116101156
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8320410348 -1.12D+03 1.65D-04 1.07D-03 558.0
Grid integrated density: 78.000116227181
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8322113110 -1.70D-04 2.45D-05 3.32D-05 563.6
Grid integrated density: 78.000116202832
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8322065962 4.71D-06 1.48D-05 9.85D-05 569.2
Grid integrated density: 78.000116228535
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8322149850 -8.39D-06 4.66D-06 2.51D-06 574.8
Grid integrated density: 78.000116223132
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8322151603 -1.75D-07 1.99D-06 8.62D-07 580.4
Total DFT energy = -551.832215160314
One electron energy = -1877.151769815446
Coulomb energy = 830.462141700994
Exchange-Corr. energy = -71.869636485439
Nuclear repulsion energy = 566.727049439578
Numeric. integr. density = 78.000116223132
Total iterative time = 28.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020078D+01
MO Center= -1.1D+00, 1.2D+00, -6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565205 4 C s 89 0.452886 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138743D+00
MO Center= 8.8D-01, -2.0D+00, -5.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.409410 10 O s 252 0.250621 10 O s
219 0.248955 9 O s 190 0.225470 8 C s
Vector 12 Occ=2.000000D+00 E=-1.100229D+00
MO Center= -1.7D+00, 6.7D-01, 1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.404120 1 O s 64 0.259143 3 O s
10 0.245223 1 O s 35 0.229354 2 C s
68 0.154749 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056144D+00
MO Center= 2.6D-01, -1.8D+00, -4.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413846 9 O s 248 -0.307093 10 O s
223 0.298017 9 O s 252 -0.190234 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019830D+00
MO Center= -1.7D+00, 1.2D+00, 1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404213 3 O s 6 -0.329100 1 O s
68 0.279311 3 O s 10 -0.209206 1 O s
Vector 15 Occ=2.000000D+00 E=-9.479708D-01
MO Center= 2.2D+00, -4.5D-03, -2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.432434 11 N s 151 0.227329 6 C s
281 0.223052 11 N s 273 -0.150527 11 N s
Vector 16 Occ=2.000000D+00 E=-8.201454D-01
MO Center= 1.3D-01, 8.8D-01, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.312244 5 C s 93 0.271123 4 C s
277 -0.172774 11 N s
Vector 17 Occ=2.000000D+00 E=-7.430534D-01
MO Center= 4.7D-01, 1.8D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.297457 6 C s 93 -0.250741 4 C s
277 -0.166791 11 N s 190 0.159962 8 C s
Vector 18 Occ=2.000000D+00 E=-6.720584D-01
MO Center= 9.8D-02, 4.8D-01, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.294521 5 C s 190 -0.185379 8 C s
93 -0.184262 4 C s 35 -0.166261 2 C s
Vector 19 Occ=2.000000D+00 E=-6.370825D-01
MO Center= 1.1D+00, -1.8D+00, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.289630 10 O px 245 0.198328 10 O px
190 -0.194459 8 C s 253 0.187822 10 O px
Vector 20 Occ=2.000000D+00 E=-6.107482D-01
MO Center= -1.5D+00, 1.3D-01, 9.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.293081 1 O py 35 0.239172 2 C s
4 0.200101 1 O py 12 0.188709 1 O py
Vector 21 Occ=2.000000D+00 E=-5.833590D-01
MO Center= 1.5D+00, -2.3D-01, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.184612 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.347444D-01
MO Center= 6.9D-01, 6.4D-02, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.148680 8 C s 278 -0.147575 11 N px
35 0.138032 2 C s
Vector 23 Occ=2.000000D+00 E=-5.264643D-01
MO Center= 3.6D-01, 2.1D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.172879 11 N px 152 0.168257 6 C px
Vector 24 Occ=2.000000D+00 E=-5.043272D-01
MO Center= 1.0D-01, 1.9D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.183059 6 C s 101 0.180130 4 C s
124 -0.161878 5 C py
Vector 25 Occ=2.000000D+00 E=-4.896459D-01
MO Center= -5.8D-02, -8.1D-01, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.230347 9 O px 223 -0.182132 9 O s
191 -0.180282 8 C px 224 0.171299 9 O px
216 0.164407 9 O px
Vector 26 Occ=2.000000D+00 E=-4.850982D-01
MO Center= 7.0D-01, -6.0D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.212801 4 C s 280 0.163158 11 N pz
Vector 27 Occ=2.000000D+00 E=-4.659773D-01
MO Center= -1.8D-01, -1.4D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.156774 10 O pz
Vector 28 Occ=2.000000D+00 E=-4.562931D-01
MO Center= -8.2D-01, 7.3D-01, 6.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163064 3 O s 64 0.159128 3 O s
Vector 29 Occ=2.000000D+00 E=-4.473495D-01
MO Center= -6.9D-01, 1.0D+00, 5.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.185971 3 O s 66 0.175937 3 O py
Vector 30 Occ=2.000000D+00 E=-4.165132D-01
MO Center= 1.8D-01, -6.2D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.192193 10 O py 252 -0.166537 10 O s
Vector 31 Occ=2.000000D+00 E=-4.072616D-01
MO Center= 1.2D-01, 2.3D-01, 9.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.183665 6 C pz 176 0.155161 7 H s
Vector 32 Occ=2.000000D+00 E=-4.021578D-01
MO Center= -6.2D-01, 6.0D-01, 4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.193099 1 O px 94 -0.177993 4 C px
123 0.178002 5 C px 11 0.170322 1 O px
130 0.166727 5 C s 159 0.163128 6 C s
Vector 33 Occ=2.000000D+00 E=-3.922335D-01
MO Center= 4.1D-02, 4.7D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -0.153006 15 H s
Vector 34 Occ=2.000000D+00 E=-3.653442D-01
MO Center= -9.1D-01, 4.9D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.219427 1 O pz 13 0.176132 1 O pz
5 0.152028 1 O pz
Vector 35 Occ=2.000000D+00 E=-3.515236D-01
MO Center= 2.3D-01, -1.7D+00, -4.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.287443 9 O pz 251 -0.288637 10 O pz
255 -0.262670 10 O pz 226 0.251676 9 O pz
218 0.196038 9 O pz 247 -0.196896 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.261605D-01
MO Center= 1.1D+00, -5.8D-01, -3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.225656 11 N py 283 0.225051 11 N py
221 0.223756 9 O py 225 0.210549 9 O py
275 0.156298 11 N py 217 0.155448 9 O py
Vector 37 Occ=2.000000D+00 E=-3.204535D-01
MO Center= -1.7D+00, 8.9D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.275844 3 O px 7 0.266850 1 O px
11 0.254656 1 O px 69 -0.239150 3 O px
61 -0.188563 3 O px 3 0.182990 1 O px
Vector 38 Occ=2.000000D+00 E=-2.989512D-01
MO Center= 7.4D-01, -7.8D-01, -3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.269821 9 O py 225 0.258328 9 O py
279 -0.215266 11 N py 283 -0.211038 11 N py
217 0.187607 9 O py
Vector 39 Occ=2.000000D+00 E=-2.763363D-01
MO Center= -1.6D+00, 1.8D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.397381 4 C s 67 -0.316065 3 O pz
71 -0.288813 3 O pz 159 -0.278457 6 C s
63 -0.218921 3 O pz 43 -0.195784 2 C s
66 0.193940 3 O py 70 0.172235 3 O py
Vector 40 Occ=0.000000D+00 E=-4.564485D-02
MO Center= 1.7D+00, -2.1D-01, -3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.765428 7 H s 344 0.522112 16 H s
43 -0.516964 2 C s 364 0.518709 18 H s
162 -0.510236 6 C pz 159 -0.487136 6 C s
101 -0.482575 4 C s 130 -0.482744 5 C s
281 -0.457983 11 N s 198 -0.446810 8 C s
Vector 41 Occ=0.000000D+00 E=-2.489078D-02
MO Center= 1.7D+00, -3.9D-01, -8.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.584215 6 C s 160 1.245429 6 C px
101 -1.001772 4 C s 374 -0.892004 19 H s
285 -0.884232 11 N s 43 0.812781 2 C s
198 0.776242 8 C s 162 -0.729696 6 C pz
130 0.686915 5 C s 344 -0.684117 16 H s
Vector 42 Occ=0.000000D+00 E=-1.309220D-02
MO Center= 2.6D-01, 1.1D+00, -6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.477528 4 C s 344 -1.500929 16 H s
159 -1.283549 6 C s 314 -0.973183 13 H s
364 0.808657 18 H s 133 -0.721974 5 C pz
178 0.632192 7 H s 324 -0.550548 14 H s
43 -0.453464 2 C s 97 0.427444 4 C s
Vector 43 Occ=0.000000D+00 E= 2.343529D-04
MO Center= 1.5D+00, 8.2D-01, -9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -1.423860 19 H s 178 1.315249 7 H s
314 1.178637 13 H s 334 1.003277 15 H s
364 0.968189 18 H s 159 -0.924280 6 C s
43 -0.843480 2 C s 198 -0.819385 8 C s
103 -0.693969 4 C py 344 -0.616330 16 H s
Vector 44 Occ=0.000000D+00 E= 3.134079D-03
MO Center= 1.3D+00, -5.9D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.852633 8 C s 178 -1.966816 7 H s
130 -1.930229 5 C s 159 -1.902464 6 C s
334 1.574465 15 H s 101 1.546901 4 C s
162 1.419129 6 C pz 354 -1.335211 17 H s
324 -1.305381 14 H s 103 -1.011022 4 C py
Vector 45 Occ=0.000000D+00 E= 6.378559D-03
MO Center= -1.2D+00, 1.3D+00, -2.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.802286 4 C s 344 -1.319978 16 H s
131 1.153680 5 C px 198 0.914374 8 C s
314 -0.850298 13 H s 43 0.780628 2 C s
334 -0.780040 15 H s 285 -0.745705 11 N s
159 -0.725435 6 C s 102 0.696024 4 C px
Vector 46 Occ=0.000000D+00 E= 2.801270D-02
MO Center= 1.2D+00, 1.6D-01, -9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.330184 13 H s 101 -2.950637 4 C s
159 2.797241 6 C s 198 -2.743893 8 C s
324 -2.381390 14 H s 354 2.260223 17 H s
103 -2.248879 4 C py 130 1.985617 5 C s
344 -1.668555 16 H s 178 -1.270715 7 H s
Vector 47 Occ=0.000000D+00 E= 2.854635D-02
MO Center= 2.1D-01, 5.3D-01, -5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.480504 4 C s 159 -6.899305 6 C s
198 3.970604 8 C s 130 -3.699943 5 C s
324 -2.582371 14 H s 160 2.551703 6 C px
178 2.462407 7 H s 344 1.957884 16 H s
364 -1.857157 18 H s 43 -1.208306 2 C s
Vector 48 Occ=0.000000D+00 E= 3.765444D-02
MO Center= -1.4D-01, 1.6D-01, -3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.489456 2 C s 101 -4.397019 4 C s
344 3.664441 16 H s 130 -2.795110 5 C s
334 -2.627591 15 H s 374 -2.507897 19 H s
304 -2.327122 12 H s 133 2.249339 5 C pz
104 -1.876693 4 C pz 162 -1.702583 6 C pz
Vector 49 Occ=0.000000D+00 E= 4.270174D-02
MO Center= 4.0D-01, 4.8D-01, -4.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -4.995311 15 H s 178 4.628521 7 H s
314 4.377951 13 H s 103 -4.070749 4 C py
324 -3.698655 14 H s 162 -3.274249 6 C pz
132 3.089504 5 C py 43 -3.063377 2 C s
133 2.711588 5 C pz 101 2.645043 4 C s
Vector 50 Occ=0.000000D+00 E= 5.077001D-02
MO Center= 2.6D-01, 1.3D-01, -5.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.787854 8 C s 161 4.660337 6 C py
130 -3.696465 5 C s 344 -3.251496 16 H s
285 -2.872980 11 N s 101 -2.705201 4 C s
200 2.379661 8 C py 160 2.259302 6 C px
133 -2.139737 5 C pz 364 -2.028731 18 H s
Vector 51 Occ=0.000000D+00 E= 6.526319D-02
MO Center= 5.3D-01, 3.8D-01, 1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.008756 2 C s 285 -4.995461 11 N s
160 4.103599 6 C px 159 3.896587 6 C s
344 -3.418796 16 H s 131 3.151692 5 C px
101 -3.041850 4 C s 46 -2.709961 2 C pz
102 2.677522 4 C px 314 2.428799 13 H s
Vector 52 Occ=0.000000D+00 E= 7.298712D-02
MO Center= 1.5D-01, -3.2D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.343329 2 C s 324 4.830579 14 H s
101 -4.176922 4 C s 314 -3.786748 13 H s
103 3.403064 4 C py 285 -3.035140 11 N s
160 2.474894 6 C px 364 -2.208461 18 H s
344 -2.183989 16 H s 200 1.952138 8 C py
Vector 53 Occ=0.000000D+00 E= 7.774017D-02
MO Center= 3.7D-01, 4.4D-01, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.233072 4 C s 285 -4.858809 11 N s
160 3.777756 6 C px 130 3.638042 5 C s
43 -3.602414 2 C s 374 -3.282362 19 H s
178 -2.976667 7 H s 344 2.714690 16 H s
198 2.632768 8 C s 324 -2.135625 14 H s
Vector 54 Occ=0.000000D+00 E= 8.598083D-02
MO Center= 2.9D-02, -3.0D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.699793 8 C s 101 -9.001105 4 C s
43 8.708349 2 C s 160 6.779982 6 C px
285 -5.259545 11 N s 159 4.568827 6 C s
200 4.425120 8 C py 130 -4.384762 5 C s
161 4.323912 6 C py 131 -3.876759 5 C px
Vector 55 Occ=0.000000D+00 E= 8.919012D-02
MO Center= 2.3D-01, 8.1D-01, 8.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.467094 4 C s 161 -5.646880 6 C py
43 -5.256951 2 C s 198 -5.218598 8 C s
159 -3.780269 6 C s 104 3.348991 4 C pz
130 2.896392 5 C s 160 2.135146 6 C px
103 -1.951141 4 C py 199 -1.737672 8 C px
Vector 56 Occ=0.000000D+00 E= 9.524202D-02
MO Center= 1.5D-01, 5.1D-01, 3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.851721 6 C px 159 2.648514 6 C s
131 -2.597567 5 C px 101 -2.414608 4 C s
334 1.960963 15 H s 46 1.937551 2 C pz
364 -1.814461 18 H s 162 -1.782363 6 C pz
103 -1.611618 4 C py 201 1.478640 8 C pz
Vector 57 Occ=0.000000D+00 E= 9.863998D-02
MO Center= 2.1D-01, -3.8D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.594093 8 C s 101 9.447106 4 C s
159 -8.726918 6 C s 43 6.918511 2 C s
130 -6.787906 5 C s 131 4.139612 5 C px
200 3.280836 8 C py 178 -3.141801 7 H s
102 2.615323 4 C px 344 -2.375594 16 H s
Vector 58 Occ=0.000000D+00 E= 1.016592D-01
MO Center= -9.9D-03, -2.5D-01, -3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.885416 4 C s 159 -10.269006 6 C s
198 8.171839 8 C s 43 -7.571144 2 C s
162 4.996499 6 C pz 130 -4.964810 5 C s
285 4.025197 11 N s 131 3.499939 5 C px
199 2.798736 8 C px 46 2.726835 2 C pz
Vector 59 Occ=0.000000D+00 E= 1.040973D-01
MO Center= 3.4D-01, 9.3D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.789907 5 C s 159 5.430365 6 C s
198 -5.181636 8 C s 334 -4.486148 15 H s
101 4.209105 4 C s 131 3.236626 5 C px
199 -3.252554 8 C px 344 -3.251974 16 H s
161 -2.875811 6 C py 304 -2.037386 12 H s
Vector 60 Occ=0.000000D+00 E= 1.118752D-01
MO Center= 4.3D-01, 4.5D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.567279 4 C s 159 -14.700971 6 C s
43 -11.239034 2 C s 178 6.173888 7 H s
198 5.173544 8 C s 130 -4.754000 5 C s
344 -3.812343 16 H s 199 3.406471 8 C px
131 3.100946 5 C px 46 2.695839 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.202633D-01
MO Center= -4.3D-01, 6.3D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.398894 8 C s 130 -7.177014 5 C s
159 -6.245768 6 C s 161 6.178925 6 C py
103 -5.728172 4 C py 314 4.965437 13 H s
133 -4.759121 5 C pz 101 4.129411 4 C s
104 4.020160 4 C pz 132 3.566658 5 C py
Vector 62 Occ=0.000000D+00 E= 1.244410D-01
MO Center= -9.1D-02, 4.6D-01, -6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.249184 4 C s 159 -15.087512 6 C s
131 9.372742 5 C px 130 -6.324260 5 C s
102 3.538816 4 C px 132 -3.312081 5 C py
285 3.249343 11 N s 162 3.208734 6 C pz
161 -2.907725 6 C py 344 2.892028 16 H s
Vector 63 Occ=0.000000D+00 E= 1.326536D-01
MO Center= 5.6D-01, 9.6D-02, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.482620 8 C s 159 -14.231585 6 C s
130 -12.091348 5 C s 43 -11.109696 2 C s
161 8.875874 6 C py 101 8.338291 4 C s
334 -6.447777 15 H s 178 6.363737 7 H s
132 5.122618 5 C py 162 -4.752276 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.346301D-01
MO Center= -4.8D-03, 5.6D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.465903 4 C s 159 -10.801775 6 C s
103 -7.789252 4 C py 324 -7.061516 14 H s
198 6.755294 8 C s 314 5.500503 13 H s
131 4.580065 5 C px 130 -4.160428 5 C s
102 3.218588 4 C px 45 2.937595 2 C py
Vector 65 Occ=0.000000D+00 E= 1.381952D-01
MO Center= 8.6D-01, -8.4D-02, -5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.218761 6 C s 198 -7.302749 8 C s
130 6.635658 5 C s 160 6.126147 6 C px
161 -5.663355 6 C py 133 5.215444 5 C pz
344 5.158084 16 H s 285 -4.823643 11 N s
102 -4.122548 4 C px 131 -3.422129 5 C px
Vector 66 Occ=0.000000D+00 E= 1.423427D-01
MO Center= -3.4D-01, 2.4D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.213232 4 C s 159 -19.626554 6 C s
324 -7.410311 14 H s 130 -6.602725 5 C s
198 5.818780 8 C s 344 5.516683 16 H s
133 5.147446 5 C pz 43 -4.750824 2 C s
178 4.705653 7 H s 131 3.904546 5 C px
Vector 67 Occ=0.000000D+00 E= 1.442059D-01
MO Center= 3.7D-01, 1.3D-01, 6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.812281 2 C s 101 -14.531278 4 C s
130 -7.691500 5 C s 46 -7.222322 2 C pz
104 -6.949821 4 C pz 178 5.961661 7 H s
131 3.750738 5 C px 162 -3.178333 6 C pz
160 -3.033928 6 C px 285 2.908525 11 N s
Vector 68 Occ=0.000000D+00 E= 1.456749D-01
MO Center= 2.5D-01, 4.8D-01, -1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.231431 8 C s 101 11.586196 4 C s
159 -11.449655 6 C s 162 8.518101 6 C pz
130 -8.454163 5 C s 199 6.510369 8 C px
133 -6.112337 5 C pz 178 -5.830300 7 H s
344 -4.864379 16 H s 161 4.682591 6 C py
Vector 69 Occ=0.000000D+00 E= 1.546311D-01
MO Center= -4.7D-01, 4.0D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.708164 5 C s 159 15.265009 6 C s
43 -12.988807 2 C s 198 -12.895927 8 C s
102 -9.163858 4 C px 161 -6.205550 6 C py
324 -5.882004 14 H s 304 4.353249 12 H s
132 3.862814 5 C py 103 -3.785067 4 C py
Vector 70 Occ=0.000000D+00 E= 1.594027D-01
MO Center= 5.3D-01, 7.0D-01, -8.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.173813 8 C s 101 -7.982997 4 C s
161 6.976560 6 C py 314 -6.942614 13 H s
130 -6.805361 5 C s 334 6.287176 15 H s
103 6.036656 4 C py 133 -5.286030 5 C pz
131 -4.664427 5 C px 200 4.302644 8 C py
Vector 71 Occ=0.000000D+00 E= 1.608463D-01
MO Center= 4.2D-01, 7.8D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.674726 2 C s 102 9.194738 4 C px
198 -8.172890 8 C s 130 -6.362119 5 C s
161 -6.083516 6 C py 159 -5.676510 6 C s
46 -5.591623 2 C pz 131 5.306649 5 C px
104 -4.850739 4 C pz 132 -4.747930 5 C py
Vector 72 Occ=0.000000D+00 E= 1.654462D-01
MO Center= 6.8D-01, 6.1D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.448641 2 C s 101 -20.132824 4 C s
132 9.472578 5 C py 104 -8.700228 4 C pz
159 7.954223 6 C s 334 -7.260463 15 H s
162 -5.191610 6 C pz 130 -4.864292 5 C s
133 4.789818 5 C pz 103 -4.756637 4 C py
Vector 73 Occ=0.000000D+00 E= 1.807001D-01
MO Center= 9.5D-01, -2.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.972729 8 C s 101 -9.223273 4 C s
285 -6.591968 11 N s 161 5.584512 6 C py
159 4.324064 6 C s 162 -3.834354 6 C pz
288 3.687784 11 N pz 131 -3.616762 5 C px
344 -3.413488 16 H s 43 3.368649 2 C s
Vector 74 Occ=0.000000D+00 E= 1.913249D-01
MO Center= 1.1D-01, 1.0D+00, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.302526 4 C s 159 -27.506327 6 C s
131 15.103447 5 C px 130 -10.822576 5 C s
102 9.798902 4 C px 198 8.736446 8 C s
132 -6.351031 5 C py 103 4.182113 4 C py
324 3.397583 14 H s 45 -2.772081 2 C py
Vector 75 Occ=0.000000D+00 E= 1.969531D-01
MO Center= 2.0D-03, 1.5D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.428733 8 C s 43 -13.212811 2 C s
101 8.641323 4 C s 161 7.768633 6 C py
104 7.608099 4 C pz 130 -5.461669 5 C s
131 -5.350316 5 C px 200 5.078489 8 C py
162 4.815517 6 C pz 133 -4.788961 5 C pz
Vector 76 Occ=0.000000D+00 E= 2.089109D-01
MO Center= 3.9D-01, 2.4D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.464642 8 C s 161 12.634605 6 C py
133 -11.152717 5 C pz 43 -8.424614 2 C s
104 6.113045 4 C pz 344 -5.346409 16 H s
131 -4.964094 5 C px 199 4.899987 8 C px
334 4.774897 15 H s 102 -4.162877 4 C px
Vector 77 Occ=0.000000D+00 E= 2.125420D-01
MO Center= 3.9D-01, 1.5D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.166636 4 C s 43 -21.479962 2 C s
159 -21.274618 6 C s 198 19.636358 8 C s
162 9.682449 6 C pz 131 9.225337 5 C px
130 -5.543424 5 C s 161 4.978232 6 C py
46 4.900046 2 C pz 178 -4.849635 7 H s
Vector 78 Occ=0.000000D+00 E= 2.158774D-01
MO Center= 4.4D-01, -1.6D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.271931 4 C s 159 -11.444807 6 C s
131 7.933567 5 C px 198 6.222409 8 C s
285 -6.091262 11 N s 160 6.016196 6 C px
132 -5.327872 5 C py 102 4.796776 4 C px
162 3.050959 6 C pz 178 -3.028109 7 H s
Vector 79 Occ=0.000000D+00 E= 2.213321D-01
MO Center= -9.1D-02, -2.5D-01, 5.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.599264 4 C s 43 -23.932431 2 C s
130 16.462234 5 C s 198 -15.265346 8 C s
161 -10.316630 6 C py 104 7.483072 4 C pz
132 -6.598694 5 C py 46 6.053559 2 C pz
162 4.384164 6 C pz 160 4.013210 6 C px
Vector 80 Occ=0.000000D+00 E= 2.314778D-01
MO Center= 7.2D-01, -1.3D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.727285 8 C s 130 -18.615618 5 C s
43 15.169002 2 C s 159 -12.348055 6 C s
161 12.057435 6 C py 344 -5.682397 16 H s
131 5.422282 5 C px 133 -5.438317 5 C pz
200 5.230705 8 C py 102 5.095706 4 C px
Vector 81 Occ=0.000000D+00 E= 2.391082D-01
MO Center= 7.1D-01, -2.7D-01, 6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.481468 2 C s 162 -9.369392 6 C pz
178 8.373848 7 H s 104 -7.241699 4 C pz
131 6.860181 5 C px 130 -6.689317 5 C s
101 -6.132205 4 C s 102 5.892283 4 C px
159 -4.976131 6 C s 133 4.804874 5 C pz
Vector 82 Occ=0.000000D+00 E= 2.426460D-01
MO Center= 1.8D-01, 2.2D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.682452 2 C s 130 -11.294110 5 C s
159 -10.343005 6 C s 102 9.610754 4 C px
131 9.282196 5 C px 160 8.525563 6 C px
46 -5.898374 2 C pz 344 -4.405641 16 H s
133 -4.326358 5 C pz 44 4.111620 2 C px
Vector 83 Occ=0.000000D+00 E= 2.538360D-01
MO Center= -7.1D-01, 5.4D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.898287 2 C s 101 -18.751037 4 C s
159 10.832844 6 C s 103 7.965242 4 C py
133 -5.552050 5 C pz 160 5.102467 6 C px
314 -5.030319 13 H s 285 -4.524589 11 N s
334 4.434183 15 H s 46 -4.310002 2 C pz
Vector 84 Occ=0.000000D+00 E= 2.646703D-01
MO Center= 8.4D-02, -5.4D-02, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.798846 2 C s 101 -11.442108 4 C s
104 -6.190600 4 C pz 103 -5.507284 4 C py
160 -5.305678 6 C px 324 -5.197189 14 H s
126 -5.009984 5 C s 178 -4.626217 7 H s
46 -4.577519 2 C pz 162 4.593076 6 C pz
Vector 85 Occ=0.000000D+00 E= 2.662881D-01
MO Center= -3.9D-01, -5.2D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.315937 2 C s 160 8.474559 6 C px
198 7.829984 8 C s 285 -5.267113 11 N s
130 -4.686713 5 C s 199 -4.698297 8 C px
101 -4.430318 4 C s 72 -3.995625 3 O s
104 -3.903843 4 C pz 200 3.681689 8 C py
Vector 86 Occ=0.000000D+00 E= 2.712949D-01
MO Center= 1.3D-01, -7.5D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -32.045491 8 C s 159 31.420250 6 C s
130 26.498196 5 C s 101 -21.644138 4 C s
285 -13.488146 11 N s 161 -10.114393 6 C py
200 -6.644841 8 C py 227 5.919182 9 O s
194 -5.822573 8 C s 102 -5.114237 4 C px
Vector 87 Occ=0.000000D+00 E= 2.767970D-01
MO Center= 4.0D-01, -2.6D-01, 6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.185155 6 C s 101 -17.945746 4 C s
160 13.075614 6 C px 130 11.602014 5 C s
285 -10.792094 11 N s 131 -10.686466 5 C px
102 -5.270423 4 C px 199 -4.026517 8 C px
132 3.655753 5 C py 178 -3.630314 7 H s
Vector 88 Occ=0.000000D+00 E= 2.851449D-01
MO Center= -4.5D-01, -1.6D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.622429 4 C s 159 -21.299122 6 C s
198 12.243202 8 C s 131 9.968640 5 C px
130 -9.618760 5 C s 132 -6.535428 5 C py
162 6.461947 6 C pz 102 6.274336 4 C px
43 -5.342463 2 C s 200 4.750246 8 C py
Vector 89 Occ=0.000000D+00 E= 2.891384D-01
MO Center= -2.4D-01, -2.0D+00, -8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.909771 11 N s 159 -6.445799 6 C s
101 5.844404 4 C s 198 -4.897338 8 C s
200 -4.346382 8 C py 160 -3.831963 6 C px
162 3.823166 6 C pz 131 3.737298 5 C px
132 -3.050810 5 C py 201 -2.978536 8 C pz
Vector 90 Occ=0.000000D+00 E= 2.935872D-01
MO Center= 2.6D-01, -8.9D-01, -8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.034737 4 C s 198 8.439682 8 C s
159 -8.382150 6 C s 160 6.268731 6 C px
103 -5.611659 4 C py 43 -5.090190 2 C s
131 -4.891789 5 C px 162 -4.475120 6 C pz
130 -4.326162 5 C s 161 3.713746 6 C py
Vector 91 Occ=0.000000D+00 E= 2.959766D-01
MO Center= -3.3D-01, -3.8D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.605179 8 C s 101 7.626546 4 C s
159 -7.426326 6 C s 160 6.258762 6 C px
130 -5.771310 5 C s 43 -5.347825 2 C s
200 4.517251 8 C py 132 4.201373 5 C py
161 3.649415 6 C py 304 3.521482 12 H s
Vector 92 Occ=0.000000D+00 E= 3.032407D-01
MO Center= -5.5D-01, 2.9D-01, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.972258 8 C s 161 8.676956 6 C py
101 -7.451167 4 C s 103 7.329310 4 C py
43 -6.292590 2 C s 159 4.943296 6 C s
131 -4.638905 5 C px 39 4.523983 2 C s
314 -4.534040 13 H s 160 -4.457393 6 C px
Vector 93 Occ=0.000000D+00 E= 3.057090D-01
MO Center= -3.7D-01, 2.4D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.207088 4 C s 159 -36.123672 6 C s
43 -27.386378 2 C s 198 16.377413 8 C s
285 13.805350 11 N s 130 -12.751659 5 C s
162 7.990471 6 C pz 104 6.927095 4 C pz
46 6.464262 2 C pz 131 6.050023 5 C px
Vector 94 Occ=0.000000D+00 E= 3.168421D-01
MO Center= -1.2D+00, 8.7D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.972786 4 C s 159 -24.336995 6 C s
198 14.254223 8 C s 43 -13.184412 2 C s
131 8.787022 5 C px 102 6.198550 4 C px
132 -5.419924 5 C py 161 5.303315 6 C py
162 5.305116 6 C pz 104 5.054186 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.296864D-01
MO Center= -1.1D+00, 2.7D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.245282 4 C s 159 -15.340121 6 C s
103 -8.785810 4 C py 131 7.307517 5 C px
43 -6.771200 2 C s 160 -6.663058 6 C px
178 6.005100 7 H s 314 4.902900 13 H s
334 -4.512649 15 H s 102 4.285950 4 C px
Vector 96 Occ=0.000000D+00 E= 3.331320D-01
MO Center= -5.4D-01, -2.8D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.866522 4 C s 43 -12.886406 2 C s
198 8.897568 8 C s 159 -6.676438 6 C s
256 -5.846432 10 O s 160 3.927636 6 C px
323 -3.406152 14 H s 104 3.191417 4 C pz
46 3.170357 2 C pz 130 2.639328 5 C s
Vector 97 Occ=0.000000D+00 E= 3.384154D-01
MO Center= -5.7D-01, 4.8D-01, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.838895 6 C s 130 10.313111 5 C s
43 -8.614766 2 C s 198 -8.531258 8 C s
101 -5.507877 4 C s 72 5.167595 3 O s
102 -4.888053 4 C px 103 -4.375611 4 C py
126 3.999508 5 C s 285 -3.857856 11 N s
Vector 98 Occ=0.000000D+00 E= 3.457361D-01
MO Center= 2.9D-01, -1.2D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 21.540124 11 N s 101 -8.521120 4 C s
14 -5.990968 1 O s 130 -5.961632 5 C s
160 -5.554058 6 C px 43 5.525485 2 C s
373 -5.475213 19 H s 303 4.941907 12 H s
353 -4.255497 17 H s 363 -4.038584 18 H s
Vector 99 Occ=0.000000D+00 E= 3.505766D-01
MO Center= -5.5D-01, 1.1D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.611179 6 C s 130 27.226129 5 C s
43 -14.556541 2 C s 101 -12.931812 4 C s
198 -10.376675 8 C s 102 -9.649076 4 C px
160 -7.900121 6 C px 178 -6.717176 7 H s
227 -6.112771 9 O s 285 -5.871973 11 N s
Vector 100 Occ=0.000000D+00 E= 3.634658D-01
MO Center= -5.9D-01, -3.0D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.036134 4 C s 43 -15.340768 2 C s
130 10.570434 5 C s 103 -5.962216 4 C py
324 -5.359303 14 H s 323 -4.400228 14 H s
72 4.189946 3 O s 46 4.038735 2 C pz
314 3.902885 13 H s 104 3.740160 4 C pz
Vector 101 Occ=0.000000D+00 E= 3.712126D-01
MO Center= 5.5D-02, -2.3D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.435185 4 C s 198 -21.975507 8 C s
130 18.461872 5 C s 43 -17.055871 2 C s
256 11.730465 10 O s 132 -7.805880 5 C py
104 7.680708 4 C pz 353 -6.514660 17 H s
200 -6.299725 8 C py 161 -5.853937 6 C py
Vector 102 Occ=0.000000D+00 E= 3.835215D-01
MO Center= -5.9D-01, 6.9D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.590806 4 C s 159 -14.829597 6 C s
43 -11.845609 2 C s 132 -8.475207 5 C py
334 5.407258 15 H s 161 5.209477 6 C py
256 5.145855 10 O s 133 -4.958324 5 C pz
104 4.674276 4 C pz 162 4.549890 6 C pz
Vector 103 Occ=0.000000D+00 E= 3.939007D-01
MO Center= -1.3D-01, 5.5D-03, 3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.883188 4 C s 43 -19.410712 2 C s
159 -16.145284 6 C s 14 9.321234 1 O s
285 7.829184 11 N s 131 6.663580 5 C px
303 -6.396021 12 H s 198 -6.209885 8 C s
162 4.712224 6 C pz 102 4.351286 4 C px
Vector 104 Occ=0.000000D+00 E= 4.012328D-01
MO Center= 2.0D-01, -4.2D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.467138 2 C s 101 11.327607 4 C s
14 -9.252746 1 O s 159 -9.066764 6 C s
256 -7.843675 10 O s 102 7.524535 4 C px
131 7.159201 5 C px 303 5.281259 12 H s
199 5.247183 8 C px 285 5.195085 11 N s
Vector 105 Occ=0.000000D+00 E= 4.099815D-01
MO Center= 7.0D-02, -5.0D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.723367 2 C s 285 -12.926780 11 N s
160 8.459206 6 C px 14 -7.639172 1 O s
131 7.422256 5 C px 199 -7.117172 8 C px
104 -6.208669 4 C pz 133 5.609227 5 C pz
102 5.384781 4 C px 161 -5.307279 6 C py
Vector 106 Occ=0.000000D+00 E= 4.231900D-01
MO Center= -6.9D-01, 6.5D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.059215 2 C s 103 9.007848 4 C py
14 -8.576183 1 O s 39 8.110567 2 C s
131 6.895431 5 C px 72 -6.624106 3 O s
130 -6.211632 5 C s 102 6.118261 4 C px
132 -6.143373 5 C py 46 -5.376520 2 C pz
Vector 107 Occ=0.000000D+00 E= 4.310588D-01
MO Center= -2.8D-01, 6.2D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.104768 4 C s 159 -18.626458 6 C s
285 9.493755 11 N s 97 8.325284 4 C s
43 -7.627696 2 C s 131 6.517619 5 C px
39 -4.564983 2 C s 313 -3.932232 13 H s
227 3.616202 9 O s 130 -3.529531 5 C s
Vector 108 Occ=0.000000D+00 E= 4.440257D-01
MO Center= 7.5D-02, 5.8D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.869002 8 C s 14 8.058907 1 O s
126 6.255377 5 C s 43 -5.703154 2 C s
155 4.456549 6 C s 200 3.954662 8 C py
101 3.896023 4 C s 45 3.580665 2 C py
161 3.583472 6 C py 314 -3.045129 13 H s
Vector 109 Occ=0.000000D+00 E= 4.643322D-01
MO Center= 7.4D-01, 1.1D-01, -1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.527499 8 C s 101 -13.365497 4 C s
161 13.318061 6 C py 130 -12.981942 5 C s
133 -9.639946 5 C pz 155 6.953831 6 C s
43 5.311089 2 C s 256 -5.293197 10 O s
344 -5.256341 16 H s 194 4.620919 8 C s
Vector 110 Occ=0.000000D+00 E= 4.682199D-01
MO Center= -4.9D-01, 4.1D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.103970 4 C s 103 -7.178697 4 C py
227 6.583750 9 O s 198 -6.219269 8 C s
72 -5.385038 3 O s 159 -4.943673 6 C s
324 -4.168674 14 H s 256 -3.657958 10 O s
323 -3.634728 14 H s 161 -3.607459 6 C py
Vector 111 Occ=0.000000D+00 E= 4.785097D-01
MO Center= -8.0D-01, 6.7D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.145276 2 C s 14 -10.548665 1 O s
39 10.490453 2 C s 159 -8.416644 6 C s
101 8.243027 4 C s 72 -7.605801 3 O s
102 5.821857 4 C px 227 -5.525309 9 O s
97 5.476202 4 C s 130 -5.452266 5 C s
Vector 112 Occ=0.000000D+00 E= 4.844248D-01
MO Center= 5.9D-01, 1.2D-01, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.079363 4 C s 43 -10.841180 2 C s
155 9.359848 6 C s 285 -5.990972 11 N s
133 4.382623 5 C pz 194 -4.335435 8 C s
198 4.351768 8 C s 126 -4.097844 5 C s
130 4.049360 5 C s 159 -3.982391 6 C s
Vector 113 Occ=0.000000D+00 E= 4.943940D-01
MO Center= 6.2D-01, 2.5D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.104997 8 C s 126 7.618792 5 C s
130 -5.661286 5 C s 155 -5.502623 6 C s
353 4.319157 17 H s 227 -4.203069 9 O s
161 3.503146 6 C py 256 -3.074858 10 O s
200 3.012883 8 C py 122 -2.845753 5 C s
Vector 114 Occ=0.000000D+00 E= 5.170904D-01
MO Center= 3.3D-01, 2.2D-01, -3.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.670769 6 C s 126 10.259340 5 C s
198 -8.054670 8 C s 101 6.790188 4 C s
43 -5.194675 2 C s 194 -4.986557 8 C s
130 4.327973 5 C s 227 3.398673 9 O s
177 3.225588 7 H s 151 2.999037 6 C s
center of mass
--------------
x = -0.11931134 y = -0.09749705 z = 0.11526552
moments of inertia (a.u.)
------------------
1467.447213491330 530.696665899430 425.452273482949
530.696665899430 1594.629258302657 -308.547778909016
425.452273482949 -308.547778909016 2304.254380487978
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.133102 2.618143 2.618143 -3.103185
1 0 1 0 0.339461 2.005351 2.005351 -3.671241
1 0 0 1 -1.287783 -3.072440 -3.072440 4.857097
2 2 0 0 -41.582036 -353.845348 -353.845348 666.108660
2 1 1 0 3.873051 136.616008 136.616008 -269.358965
2 1 0 1 4.157433 110.539779 110.539779 -216.922125
2 0 2 0 -53.265130 -312.618309 -312.618309 571.971487
2 0 1 1 -6.297026 -75.604056 -75.604056 144.911086
2 0 0 2 -47.141206 -126.723663 -126.723663 206.306120
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.648618 -0.108375 2.489958 -0.002764 0.001441 0.002094
2 C -3.039519 2.196658 1.600050 0.001475 -0.001517 0.001445
3 O -3.233754 4.051747 2.902765 -0.000222 0.001352 -0.000672
4 C -2.096408 2.312662 -1.124593 0.001193 -0.000130 -0.003505
5 C 0.794527 2.078144 -1.330701 0.000382 0.000253 0.002409
6 C 2.141638 -0.180631 -0.078029 0.001177 0.000567 -0.000091
7 H 1.877438 -0.074203 1.966156 0.001070 -0.000259 -0.000700
8 C 1.068486 -2.794960 -0.803639 -0.000437 -0.001083 -0.001991
9 O -1.168259 -3.259312 -0.944591 0.000025 -0.000565 -0.000444
10 O 2.804150 -4.570280 -1.162645 0.000122 0.001146 0.000601
11 N 4.883732 -0.188857 -0.527687 0.000294 0.002076 0.001365
12 H -3.169616 -1.402775 1.253868 0.001438 -0.001682 -0.001132
13 H -2.610431 4.180929 -1.803143 0.000379 -0.000675 0.001470
14 H -3.052463 0.916158 -2.288959 -0.001064 0.001229 -0.000491
15 H 1.616636 3.782401 -0.520702 -0.001629 -0.000364 -0.000899
16 H 1.288868 2.090872 -3.334097 -0.000231 0.000333 0.001062
17 H 4.439609 -3.749857 -0.857439 -0.000934 -0.000981 0.000642
18 H 5.804444 1.035533 0.614465 0.000308 0.000670 -0.000281
19 H 5.275706 0.290224 -2.341668 -0.000582 -0.001811 -0.000882
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.94 |
----------------------------------------
| WALL | 0.01 | 10.96 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -551.83221516 -5.1D-04 0.00230 0.00065 0.03842 0.10707 598.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34666 0.00087
2 Stretch 1 12 0.98045 0.00230
3 Stretch 2 3 1.20394 0.00074
4 Stretch 2 4 1.52699 0.00167
5 Stretch 4 5 1.53871 -0.00049
6 Stretch 4 13 1.08643 -0.00119
7 Stretch 4 14 1.08707 -0.00006
8 Stretch 5 6 1.54153 -0.00008
9 Stretch 5 15 1.08919 -0.00131
10 Stretch 5 16 1.09197 -0.00108
11 Stretch 6 7 1.09219 -0.00084
12 Stretch 6 8 1.54397 0.00208
13 Stretch 6 11 1.47044 -0.00002
14 Stretch 8 9 1.21117 0.00012
15 Stretch 8 10 1.32750 -0.00086
16 Stretch 10 17 0.98162 -0.00115
17 Stretch 11 18 1.01118 0.00041
18 Stretch 11 19 1.01427 0.00026
19 Bend 1 2 3 121.19054 -0.00001
20 Bend 1 2 4 116.41249 0.00148
21 Bend 2 1 12 109.73174 0.00000
22 Bend 2 4 5 112.86943 0.00021
23 Bend 2 4 13 105.47547 -0.00056
24 Bend 2 4 14 110.83959 0.00003
25 Bend 3 2 4 122.39691 -0.00146
26 Bend 4 5 6 119.46032 0.00144
27 Bend 4 5 15 107.60381 -0.00095
28 Bend 4 5 16 107.84821 -0.00041
29 Bend 5 4 13 107.39078 -0.00021
30 Bend 5 4 14 111.57409 0.00052
31 Bend 5 6 7 109.07010 -0.00012
32 Bend 5 6 8 114.69223 -0.00011
33 Bend 5 6 11 112.89538 -0.00010
34 Bend 6 5 15 106.74415 0.00013
35 Bend 6 5 16 108.14898 -0.00045
36 Bend 6 8 9 123.81758 0.00035
37 Bend 6 8 10 114.53313 0.00011
38 Bend 6 11 18 112.13931 0.00035
39 Bend 6 11 19 110.74562 -0.00041
40 Bend 7 6 8 104.20760 0.00022
41 Bend 7 6 11 106.66322 -0.00004
42 Bend 8 6 11 108.66676 0.00018
43 Bend 8 10 17 105.87012 0.00028
44 Bend 9 8 10 121.58477 -0.00047
45 Bend 13 4 14 108.34653 -0.00009
46 Bend 15 5 16 106.33632 0.00014
47 Bend 18 11 19 107.87815 0.00027
48 Torsion 1 2 4 5 -91.16814 -0.00067
49 Torsion 1 2 4 13 151.87194 -0.00019
50 Torsion 1 2 4 14 34.81625 0.00022
51 Torsion 2 4 5 6 53.49962 0.00054
52 Torsion 2 4 5 15 -68.26051 0.00014
53 Torsion 2 4 5 16 177.39761 0.00066
54 Torsion 3 2 1 12 -172.80177 0.00020
55 Torsion 3 2 4 5 88.74850 -0.00019
56 Torsion 3 2 4 13 -28.21142 0.00029
57 Torsion 3 2 4 14 -145.26710 0.00070
58 Torsion 4 2 1 12 7.11595 0.00067
59 Torsion 4 5 6 7 -63.87755 -0.00005
60 Torsion 4 5 6 8 52.53094 0.00008
61 Torsion 4 5 6 11 177.74109 0.00014
62 Torsion 5 6 8 9 -42.82978 0.00027
63 Torsion 5 6 8 10 140.05677 0.00050
64 Torsion 5 6 11 18 78.94584 -0.00032
65 Torsion 5 6 11 19 -41.61932 -0.00061
66 Torsion 6 5 4 13 169.32101 -0.00015
67 Torsion 6 5 4 14 -72.08941 -0.00009
68 Torsion 6 8 10 17 0.21816 0.00034
69 Torsion 7 6 5 15 58.30822 -0.00019
70 Torsion 7 6 5 16 172.37029 -0.00018
71 Torsion 7 6 8 9 76.33743 0.00021
72 Torsion 7 6 8 10 -100.77603 0.00044
73 Torsion 7 6 11 18 -40.83080 -0.00009
74 Torsion 7 6 11 19 -161.39595 -0.00038
75 Torsion 8 6 5 15 174.71671 -0.00006
76 Torsion 8 6 5 16 -71.22121 -0.00006
77 Torsion 8 6 11 18 -152.64133 -0.00040
78 Torsion 8 6 11 19 86.79351 -0.00069
79 Torsion 9 8 6 11 -170.22498 0.00034
80 Torsion 9 8 10 17 -176.96669 0.00054
81 Torsion 10 8 6 11 12.66157 0.00057
82 Torsion 11 6 5 15 -60.07314 0.00000
83 Torsion 11 6 5 16 53.98894 0.00001
84 Torsion 13 4 5 15 47.56087 -0.00056
85 Torsion 13 4 5 16 -66.78101 -0.00004
86 Torsion 14 4 5 15 166.15045 -0.00049
87 Torsion 14 4 5 16 51.80857 0.00003
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.86353E-06
Largest S eigenvalue : 6.86353E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.86D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 592.3
Time prior to 1st pass: 592.3
Grid integrated density: 78.000107914033
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8318089142 -1.12D+03 2.89D-04 3.95D-03 597.9
Grid integrated density: 78.000107755784
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8324686611 -6.60D-04 4.38D-05 1.15D-04 603.5
Grid integrated density: 78.000107710250
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8324542168 1.44D-05 2.56D-05 3.30D-04 609.1
Grid integrated density: 78.000107692988
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8324824293 -2.82D-05 5.87D-06 8.67D-06 614.7
Grid integrated density: 78.000107727460
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8324830128 -5.84D-07 2.62D-06 2.49D-06 620.3
Total DFT energy = -551.832483012844
One electron energy = -1878.789442247510
Coulomb energy = 831.285520125714
Exchange-Corr. energy = -71.873051671999
Nuclear repulsion energy = 567.544490780951
Numeric. integr. density = 78.000107727460
Total iterative time = 28.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020106D+01
MO Center= -1.1D+00, 1.2D+00, -6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565207 4 C s 89 0.452886 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138571D+00
MO Center= 8.7D-01, -2.0D+00, -5.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408579 10 O s 219 0.249196 9 O s
252 0.249923 10 O s 190 0.225682 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099919D+00
MO Center= -1.7D+00, 6.9D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.398548 1 O s 64 0.264842 3 O s
10 0.241830 1 O s 35 0.230794 2 C s
68 0.158472 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055900D+00
MO Center= 2.4D-01, -1.7D+00, -4.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413533 9 O s 248 -0.306392 10 O s
223 0.297800 9 O s 252 -0.190210 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019873D+00
MO Center= -1.7D+00, 1.1D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.399529 3 O s 6 -0.334870 1 O s
68 0.276202 3 O s 10 -0.212659 1 O s
Vector 15 Occ=2.000000D+00 E=-9.486703D-01
MO Center= 2.2D+00, -1.2D-02, -2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.432936 11 N s 151 0.226458 6 C s
281 0.222220 11 N s 273 -0.150547 11 N s
Vector 16 Occ=2.000000D+00 E=-8.205674D-01
MO Center= 1.4D-01, 8.7D-01, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.312215 5 C s 93 0.270121 4 C s
277 -0.173357 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434265D-01
MO Center= 4.7D-01, 1.8D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.297533 6 C s 93 -0.251363 4 C s
277 -0.166181 11 N s 190 0.160264 8 C s
Vector 18 Occ=2.000000D+00 E=-6.722720D-01
MO Center= 9.6D-02, 4.9D-01, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.295767 5 C s 93 -0.185676 4 C s
190 -0.183907 8 C s 35 -0.165540 2 C s
Vector 19 Occ=2.000000D+00 E=-6.367692D-01
MO Center= 1.1D+00, -1.7D+00, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.288680 10 O px 245 0.197629 10 O px
190 -0.195284 8 C s 253 0.187781 10 O px
Vector 20 Occ=2.000000D+00 E=-6.094505D-01
MO Center= -1.5D+00, 1.1D-01, 8.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.290922 1 O py 35 0.240073 2 C s
4 0.198657 1 O py 12 0.187415 1 O py
Vector 21 Occ=2.000000D+00 E=-5.836789D-01
MO Center= 1.5D+00, -2.3D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.185521 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.354143D-01
MO Center= 6.7D-01, 7.1D-02, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.147573 8 C s 278 -0.146309 11 N px
35 0.138549 2 C s
Vector 23 Occ=2.000000D+00 E=-5.269849D-01
MO Center= 4.0D-01, 1.9D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.175514 11 N px 152 0.170188 6 C px
Vector 24 Occ=2.000000D+00 E=-5.045793D-01
MO Center= 9.2D-02, 1.9D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.181309 6 C s 101 0.178483 4 C s
124 -0.161097 5 C py
Vector 25 Occ=2.000000D+00 E=-4.900160D-01
MO Center= 2.5D-02, -7.5D-01, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.221690 9 O px 191 -0.174094 8 C px
223 -0.172378 9 O s 224 0.165486 9 O px
216 0.158119 9 O px
Vector 26 Occ=2.000000D+00 E=-4.849439D-01
MO Center= 5.9D-01, -6.4D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.215836 4 C s 280 0.155898 11 N pz
Vector 27 Occ=2.000000D+00 E=-4.657585D-01
MO Center= -1.7D-01, -1.3D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.153944 10 O pz
Vector 28 Occ=2.000000D+00 E=-4.562444D-01
MO Center= -8.2D-01, 7.4D-01, 6.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163100 3 O s 64 0.158967 3 O s
Vector 29 Occ=2.000000D+00 E=-4.474299D-01
MO Center= -7.0D-01, 1.0D+00, 5.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.187422 3 O s 66 0.176654 3 O py
Vector 30 Occ=2.000000D+00 E=-4.163883D-01
MO Center= 1.7D-01, -5.9D-01, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.188422 10 O py 252 -0.164632 10 O s
Vector 31 Occ=2.000000D+00 E=-4.069702D-01
MO Center= 1.3D-01, 1.8D-01, 7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.185055 6 C pz 176 0.157111 7 H s
Vector 32 Occ=2.000000D+00 E=-4.020260D-01
MO Center= -6.1D-01, 6.4D-01, 4.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.186455 1 O px 123 0.180759 5 C px
94 -0.178280 4 C px 11 0.165042 1 O px
159 0.163594 6 C s 130 0.159300 5 C s
Vector 33 Occ=2.000000D+00 E=-3.926231D-01
MO Center= 5.2D-02, 4.5D-01, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -0.151244 15 H s
Vector 34 Occ=2.000000D+00 E=-3.648126D-01
MO Center= -9.0D-01, 4.4D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217410 1 O pz 13 0.174588 1 O pz
5 0.150686 1 O pz
Vector 35 Occ=2.000000D+00 E=-3.510750D-01
MO Center= 2.0D-01, -1.7D+00, -3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.287300 10 O pz 222 0.285530 9 O pz
255 -0.261472 10 O pz 226 0.249887 9 O pz
247 -0.195981 10 O pz 218 0.194698 9 O pz
Vector 36 Occ=2.000000D+00 E=-3.274443D-01
MO Center= 1.2D+00, -5.7D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.231136 11 N py 283 0.229612 11 N py
221 0.219122 9 O py 225 0.205747 9 O py
275 0.160004 11 N py 217 0.152187 9 O py
Vector 37 Occ=2.000000D+00 E=-3.199058D-01
MO Center= -1.7D+00, 8.6D-01, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.273230 3 O px 7 0.267952 1 O px
11 0.255936 1 O px 69 -0.236779 3 O px
61 -0.186781 3 O px 3 0.183709 1 O px
9 0.153440 1 O pz
Vector 38 Occ=2.000000D+00 E=-2.990799D-01
MO Center= 6.8D-01, -8.0D-01, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.272800 9 O py 225 0.261101 9 O py
279 -0.212327 11 N py 283 -0.207640 11 N py
217 0.189627 9 O py
Vector 39 Occ=2.000000D+00 E=-2.763780D-01
MO Center= -1.6D+00, 1.8D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.396966 4 C s 67 -0.314369 3 O pz
71 -0.287213 3 O pz 159 -0.276466 6 C s
63 -0.217706 3 O pz 66 0.197180 3 O py
43 -0.195001 2 C s 70 0.174904 3 O py
Vector 40 Occ=0.000000D+00 E=-4.549465D-02
MO Center= 1.7D+00, -1.6D-01, -3.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.753723 7 H s 43 -0.552744 2 C s
159 -0.553449 6 C s 364 0.535797 18 H s
130 -0.516252 5 C s 344 0.516701 16 H s
162 -0.484384 6 C pz 281 -0.462641 11 N s
101 -0.420464 4 C s 198 -0.418437 8 C s
Vector 41 Occ=0.000000D+00 E=-2.534519D-02
MO Center= 1.7D+00, -4.2D-01, -8.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.577965 6 C s 160 1.225690 6 C px
101 -1.020037 4 C s 374 -0.892182 19 H s
285 -0.862102 11 N s 43 0.823549 2 C s
162 -0.732764 6 C pz 130 0.706524 5 C s
198 0.689352 8 C s 344 -0.669898 16 H s
Vector 42 Occ=0.000000D+00 E=-1.327655D-02
MO Center= 3.1D-01, 1.1D+00, -6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.548051 4 C s 344 -1.535447 16 H s
159 -1.306256 6 C s 314 -0.975186 13 H s
364 0.824235 18 H s 133 -0.725690 5 C pz
178 0.643496 7 H s 324 -0.537901 14 H s
43 -0.467160 2 C s 97 0.427952 4 C s
Vector 43 Occ=0.000000D+00 E= 1.778549D-04
MO Center= 1.4D+00, 8.1D-01, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -1.425973 19 H s 178 1.341689 7 H s
314 1.184933 13 H s 334 0.969173 15 H s
364 0.940107 18 H s 159 -0.925130 6 C s
43 -0.850268 2 C s 198 -0.821175 8 C s
103 -0.672400 4 C py 344 -0.559223 16 H s
Vector 44 Occ=0.000000D+00 E= 3.357475D-03
MO Center= 1.4D+00, -5.0D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.912092 8 C s 130 -2.008607 5 C s
159 -1.994971 6 C s 178 -1.937723 7 H s
334 1.648854 15 H s 101 1.604099 4 C s
162 1.422714 6 C pz 324 -1.337607 14 H s
354 -1.341726 17 H s 103 -1.045677 4 C py
Vector 45 Occ=0.000000D+00 E= 6.888812D-03
MO Center= -1.2D+00, 1.3D+00, 2.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.791924 4 C s 344 -1.285159 16 H s
131 1.182324 5 C px 198 0.907938 8 C s
314 -0.822211 13 H s 43 0.781000 2 C s
334 -0.780704 15 H s 159 -0.738599 6 C s
285 -0.739668 11 N s 102 0.718988 4 C px
Vector 46 Occ=0.000000D+00 E= 2.790387D-02
MO Center= 1.3D+00, 2.0D-01, -9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.380540 4 C s 159 -4.219427 6 C s
198 3.702804 8 C s 314 -3.282403 13 H s
130 -2.875051 5 C s 354 -2.192917 17 H s
344 2.134250 16 H s 103 1.950423 4 C py
178 1.768016 7 H s 160 1.685005 6 C px
Vector 47 Occ=0.000000D+00 E= 2.846249D-02
MO Center= 2.1D-01, 4.9D-01, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.689811 4 C s 159 -5.948372 6 C s
198 3.046267 8 C s 324 -3.017813 14 H s
130 -2.957671 5 C s 160 2.226233 6 C px
178 2.073699 7 H s 364 -1.901240 18 H s
334 1.501871 15 H s 43 -1.364808 2 C s
Vector 48 Occ=0.000000D+00 E= 3.777979D-02
MO Center= -1.4D-01, 1.8D-01, -3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.466826 2 C s 101 -3.965533 4 C s
344 3.782736 16 H s 130 -2.936721 5 C s
334 -2.560783 15 H s 374 -2.556183 19 H s
304 -2.336493 12 H s 133 2.252660 5 C pz
104 -1.872763 4 C pz 46 -1.641067 2 C pz
Vector 49 Occ=0.000000D+00 E= 4.245986D-02
MO Center= 4.1D-01, 5.0D-01, -4.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -5.021696 15 H s 178 4.625039 7 H s
314 4.387815 13 H s 103 -4.078098 4 C py
324 -3.726070 14 H s 162 -3.288611 6 C pz
132 3.101467 5 C py 43 -3.006186 2 C s
133 2.715895 5 C pz 101 2.628143 4 C s
Vector 50 Occ=0.000000D+00 E= 5.113525D-02
MO Center= 2.2D-01, 6.1D-02, -1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.827990 8 C s 161 4.580626 6 C py
130 -3.693142 5 C s 285 -3.022138 11 N s
344 -3.008809 16 H s 101 -2.923842 4 C s
160 2.501880 6 C px 200 2.489736 8 C py
364 -2.028567 18 H s 133 -1.959426 5 C pz
Vector 51 Occ=0.000000D+00 E= 6.494749D-02
MO Center= 5.4D-01, 4.0D-01, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.264482 2 C s 285 -5.074556 11 N s
159 4.172820 6 C s 160 4.154620 6 C px
344 -3.478893 16 H s 101 -3.348468 4 C s
131 3.134283 5 C px 46 -2.740346 2 C pz
102 2.649086 4 C px 314 2.269043 13 H s
Vector 52 Occ=0.000000D+00 E= 7.318157D-02
MO Center= 6.2D-02, -2.8D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.425707 2 C s 324 4.940789 14 H s
101 -4.541071 4 C s 314 -3.833879 13 H s
103 3.440505 4 C py 285 -2.673745 11 N s
344 -2.284514 16 H s 364 -2.168226 18 H s
160 2.077641 6 C px 334 1.970769 15 H s
Vector 53 Occ=0.000000D+00 E= 7.774570D-02
MO Center= 4.3D-01, 4.1D-01, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -5.013188 11 N s 101 4.886548 4 C s
160 3.867291 6 C px 130 3.838131 5 C s
43 -3.327821 2 C s 374 -3.319170 19 H s
178 -2.966968 7 H s 344 2.546640 16 H s
198 2.201177 8 C s 324 -1.853711 14 H s
Vector 54 Occ=0.000000D+00 E= 8.600814D-02
MO Center= 4.5D-02, -2.8D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.435565 8 C s 101 -9.657085 4 C s
43 8.847329 2 C s 160 6.827456 6 C px
285 -5.273890 11 N s 159 5.102108 6 C s
161 4.311761 6 C py 200 4.318292 8 C py
130 -4.171885 5 C s 131 -4.044687 5 C px
Vector 55 Occ=0.000000D+00 E= 8.908131D-02
MO Center= 2.8D-01, 7.9D-01, 5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.126122 4 C s 161 -5.430983 6 C py
198 -4.758184 8 C s 43 -4.680398 2 C s
159 -3.788816 6 C s 104 3.199422 4 C pz
130 2.546500 5 C s 160 2.162895 6 C px
103 -1.822103 4 C py 102 1.701184 4 C px
Vector 56 Occ=0.000000D+00 E= 9.506623D-02
MO Center= 1.8D-01, 5.1D-01, 4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.650070 6 C px 131 -2.217855 5 C px
46 1.932169 2 C pz 159 1.940656 6 C s
334 1.896925 15 H s 364 -1.718326 18 H s
103 -1.650884 4 C py 162 -1.618995 6 C pz
101 -1.567834 4 C s 201 1.497459 8 C pz
Vector 57 Occ=0.000000D+00 E= 9.880003D-02
MO Center= 1.6D-01, -2.3D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.129886 8 C s 101 8.305859 4 C s
159 -7.907615 6 C s 43 7.528872 2 C s
130 -6.514841 5 C s 131 3.832090 5 C px
200 3.160603 8 C py 178 -2.814999 7 H s
344 -2.586642 16 H s 102 2.384455 4 C px
Vector 58 Occ=0.000000D+00 E= 1.018087D-01
MO Center= 1.8D-02, -3.4D-01, 7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.679230 4 C s 159 -11.117640 6 C s
198 9.391079 8 C s 43 -7.074361 2 C s
130 -5.731215 5 C s 162 5.139288 6 C pz
285 4.185319 11 N s 131 3.799125 5 C px
199 3.007746 8 C px 178 -2.862377 7 H s
Vector 59 Occ=0.000000D+00 E= 1.039603D-01
MO Center= 3.0D-01, 9.3D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.265652 5 C s 101 5.110092 4 C s
198 -4.594421 8 C s 159 4.476594 6 C s
334 -4.486018 15 H s 131 3.507309 5 C px
344 -3.267129 16 H s 199 -3.072513 8 C px
161 -2.863418 6 C py 304 -2.108755 12 H s
Vector 60 Occ=0.000000D+00 E= 1.120127D-01
MO Center= 4.1D-01, 4.2D-01, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.728019 4 C s 159 -15.250185 6 C s
43 -11.364253 2 C s 178 6.168408 7 H s
198 5.617844 8 C s 130 -5.380508 5 C s
344 -3.504671 16 H s 199 3.446635 8 C px
131 3.128570 5 C px 46 2.691837 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.205114D-01
MO Center= -3.2D-01, 6.1D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.363074 8 C s 130 -6.607470 5 C s
161 6.332355 6 C py 103 -5.728153 4 C py
133 -5.161994 5 C pz 159 -5.064251 6 C s
314 4.853197 13 H s 104 4.074270 4 C pz
132 3.720043 5 C py 101 3.062330 4 C s
Vector 62 Occ=0.000000D+00 E= 1.244801D-01
MO Center= -1.3D-01, 5.1D-01, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.144349 6 C s 101 14.848277 4 C s
131 9.128830 5 C px 130 -7.143811 5 C s
285 3.465288 11 N s 102 3.370081 4 C px
162 3.353879 6 C pz 200 3.093300 8 C py
132 -2.816112 5 C py 344 2.789845 16 H s
Vector 63 Occ=0.000000D+00 E= 1.323945D-01
MO Center= 5.7D-01, 3.9D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.567805 8 C s 159 -14.200464 6 C s
130 -12.166423 5 C s 43 -10.902543 2 C s
161 8.765589 6 C py 101 8.203149 4 C s
334 -6.468077 15 H s 178 6.431883 7 H s
132 5.230429 5 C py 162 -4.825738 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.344464D-01
MO Center= -9.2D-02, 5.9D-01, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.151451 4 C s 159 -10.367240 6 C s
103 -7.682720 4 C py 324 -7.144161 14 H s
198 6.038660 8 C s 314 5.415648 13 H s
131 4.646991 5 C px 130 -3.859215 5 C s
102 3.369376 4 C px 45 2.962062 2 C py
Vector 65 Occ=0.000000D+00 E= 1.386603D-01
MO Center= 8.5D-01, -1.2D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.881891 6 C s 198 -7.389210 8 C s
130 6.957331 5 C s 160 6.299447 6 C px
161 -5.748998 6 C py 133 5.175438 5 C pz
285 -5.030045 11 N s 344 5.015897 16 H s
102 -4.339189 4 C px 131 -3.497028 5 C px
Vector 66 Occ=0.000000D+00 E= 1.424468D-01
MO Center= -2.8D-01, 3.0D-01, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.799887 4 C s 159 -19.826868 6 C s
130 -7.799643 5 C s 324 -7.155277 14 H s
198 6.266950 8 C s 344 5.864629 16 H s
178 5.250252 7 H s 133 5.220135 5 C pz
131 4.145341 5 C px 103 -3.511241 4 C py
Vector 67 Occ=0.000000D+00 E= 1.439433D-01
MO Center= 6.6D-01, 9.3D-02, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.029257 2 C s 101 -19.664958 4 C s
46 -6.969962 2 C pz 104 -6.817908 4 C pz
178 6.418076 7 H s 198 -5.786039 8 C s
130 -5.024672 5 C s 162 -4.822851 6 C pz
159 4.615143 6 C s 161 -3.151588 6 C py
Vector 68 Occ=0.000000D+00 E= 1.457424D-01
MO Center= -1.0D-01, 5.3D-01, -1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.970853 8 C s 159 -10.703603 6 C s
130 -10.612799 5 C s 162 7.518834 6 C pz
199 6.817823 8 C px 101 6.682054 4 C s
43 5.930820 2 C s 133 -5.826958 5 C pz
102 4.658433 4 C px 178 -4.607803 7 H s
Vector 69 Occ=0.000000D+00 E= 1.547372D-01
MO Center= -3.2D-01, 4.3D-01, -6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.342049 5 C s 159 14.857511 6 C s
198 -12.054914 8 C s 43 -11.225038 2 C s
102 -8.949527 4 C px 161 -5.808554 6 C py
324 -5.423644 14 H s 101 -4.680705 4 C s
304 4.196196 12 H s 45 3.804221 2 C py
Vector 70 Occ=0.000000D+00 E= 1.590559D-01
MO Center= 6.9D-01, 7.2D-01, -6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.025158 8 C s 130 9.466668 5 C s
334 -7.550203 15 H s 103 -6.426742 4 C py
314 6.219959 13 H s 161 -6.138826 6 C py
101 5.613440 4 C s 133 5.441788 5 C pz
43 -5.273601 2 C s 199 4.364957 8 C px
Vector 71 Occ=0.000000D+00 E= 1.603828D-01
MO Center= 1.7D-01, 7.9D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.843841 2 C s 198 -10.089107 8 C s
102 9.881355 4 C px 161 -7.524309 6 C py
131 6.200344 5 C px 159 -6.086327 6 C s
46 -5.842397 2 C pz 130 -5.355697 5 C s
104 -5.163352 4 C pz 314 4.521510 13 H s
Vector 72 Occ=0.000000D+00 E= 1.657489D-01
MO Center= 7.3D-01, 5.1D-01, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.662601 2 C s 101 -20.218963 4 C s
132 9.383905 5 C py 104 -8.557633 4 C pz
159 7.115377 6 C s 334 -6.632204 15 H s
130 -6.451900 5 C s 162 -4.966512 6 C pz
198 4.878221 8 C s 46 -4.641275 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.808447D-01
MO Center= 8.8D-01, -2.8D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.363980 8 C s 101 -11.028444 4 C s
285 -6.772411 11 N s 161 6.169014 6 C py
159 4.841834 6 C s 43 4.703896 2 C s
131 -4.226509 5 C px 162 -4.235574 6 C pz
132 3.815781 5 C py 130 -3.777413 5 C s
Vector 74 Occ=0.000000D+00 E= 1.915709D-01
MO Center= 2.8D-01, 1.1D+00, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.802791 4 C s 159 -26.918740 6 C s
131 15.948346 5 C px 102 10.235438 4 C px
130 -9.903503 5 C s 132 -6.849586 5 C py
198 6.010996 8 C s 103 4.595053 4 C py
43 3.543190 2 C s 324 3.464803 14 H s
Vector 75 Occ=0.000000D+00 E= 1.982018D-01
MO Center= -1.0D-01, 1.9D-01, -4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.063993 8 C s 43 -15.655208 2 C s
101 15.210232 4 C s 159 -9.111592 6 C s
104 8.723458 4 C pz 161 8.295877 6 C py
130 -6.322428 5 C s 162 5.812990 6 C pz
133 -5.287067 5 C pz 200 5.178320 8 C py
Vector 76 Occ=0.000000D+00 E= 2.092684D-01
MO Center= 2.2D-01, 3.2D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -11.120522 6 C py 133 10.759917 5 C pz
198 -8.793394 8 C s 101 7.746919 4 C s
131 5.756801 5 C px 344 5.710680 16 H s
334 -4.854988 15 H s 104 -4.618319 4 C pz
102 4.199137 4 C px 199 -4.181393 8 C px
Vector 77 Occ=0.000000D+00 E= 2.131196D-01
MO Center= 5.2D-01, 3.8D-02, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.279707 4 C s 198 22.088828 8 C s
43 -21.327245 2 C s 159 -20.059008 6 C s
162 9.578167 6 C pz 131 7.987898 5 C px
161 7.580829 6 C py 130 -6.384877 5 C s
104 4.947844 4 C pz 178 -4.945295 7 H s
Vector 78 Occ=0.000000D+00 E= 2.158796D-01
MO Center= 4.6D-01, -2.0D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.735568 4 C s 159 -10.976243 6 C s
131 8.173483 5 C px 160 6.242011 6 C px
285 -6.213722 11 N s 132 -5.528922 5 C py
102 4.773417 4 C px 198 3.994236 8 C s
162 3.338930 6 C pz 178 -3.143133 7 H s
Vector 79 Occ=0.000000D+00 E= 2.212113D-01
MO Center= -1.2D-01, -2.6D-01, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.169538 4 C s 43 -23.180647 2 C s
130 16.383698 5 C s 198 -15.645125 8 C s
161 -10.378352 6 C py 104 7.462332 4 C pz
132 -6.305244 5 C py 46 5.930697 2 C pz
162 4.525018 6 C pz 200 -3.916131 8 C py
Vector 80 Occ=0.000000D+00 E= 2.320955D-01
MO Center= 6.4D-01, -7.7D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.651468 8 C s 130 -19.260275 5 C s
43 16.893613 2 C s 159 -12.767005 6 C s
161 11.551915 6 C py 131 6.041089 5 C px
102 5.788873 4 C px 344 -5.669603 16 H s
200 5.000458 8 C py 285 -4.783092 11 N s
Vector 81 Occ=0.000000D+00 E= 2.391079D-01
MO Center= 6.9D-01, -2.9D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.342181 6 C pz 178 -8.480923 7 H s
43 -7.783800 2 C s 104 6.277118 4 C pz
131 -5.884697 5 C px 133 -5.727274 5 C pz
101 4.985792 4 C s 102 -4.736985 4 C px
126 -4.209147 5 C s 198 4.190157 8 C s
Vector 82 Occ=0.000000D+00 E= 2.430997D-01
MO Center= 1.6D-01, 2.7D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.322289 2 C s 130 -11.666487 5 C s
102 9.786870 4 C px 159 -9.672225 6 C s
131 9.389961 5 C px 160 8.511641 6 C px
46 -6.312313 2 C pz 104 -4.346844 4 C pz
344 -4.368323 16 H s 44 4.242596 2 C px
Vector 83 Occ=0.000000D+00 E= 2.542616D-01
MO Center= -6.8D-01, 4.7D-01, 8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.424940 2 C s 101 -19.592694 4 C s
159 11.540850 6 C s 103 7.994189 4 C py
133 -5.354425 5 C pz 160 5.176762 6 C px
314 -5.042283 13 H s 285 -4.955474 11 N s
334 4.280995 15 H s 46 -4.161052 2 C pz
Vector 84 Occ=0.000000D+00 E= 2.650332D-01
MO Center= 6.8D-02, -1.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.005385 2 C s 101 -11.464005 4 C s
104 -6.235672 4 C pz 324 -5.478968 14 H s
103 -5.406571 4 C py 126 -5.162293 5 C s
178 -4.861714 7 H s 162 4.681971 6 C pz
46 -4.570912 2 C pz 130 -4.501931 5 C s
Vector 85 Occ=0.000000D+00 E= 2.676430D-01
MO Center= -4.0D-01, -4.9D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.529783 2 C s 198 9.364829 8 C s
160 8.499434 6 C px 130 -6.009175 5 C s
285 -4.875399 11 N s 199 -4.529394 8 C px
72 -4.109724 3 O s 200 4.042518 8 C py
162 -3.789196 6 C pz 97 3.523722 4 C s
Vector 86 Occ=0.000000D+00 E= 2.717451D-01
MO Center= 1.5D-01, -7.1D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -31.865207 8 C s 159 30.431808 6 C s
130 26.306225 5 C s 101 -20.558233 4 C s
285 -13.325309 11 N s 161 -10.154906 6 C py
200 -6.410142 8 C py 227 5.791899 9 O s
194 -5.595989 8 C s 199 -5.083760 8 C px
Vector 87 Occ=0.000000D+00 E= 2.766652D-01
MO Center= 4.2D-01, -2.9D-01, 7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.722315 6 C s 101 -18.986629 4 C s
130 13.277580 5 C s 160 13.102838 6 C px
285 -11.884527 11 N s 131 -10.263939 5 C px
102 -5.327726 4 C px 198 -4.569455 8 C s
199 -4.409050 8 C px 178 -3.619958 7 H s
Vector 88 Occ=0.000000D+00 E= 2.852284D-01
MO Center= -4.7D-01, -1.4D-01, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.885256 4 C s 159 -21.599050 6 C s
198 12.020116 8 C s 131 10.062260 5 C px
130 -9.763565 5 C s 132 -6.781176 5 C py
162 6.538712 6 C pz 102 6.309384 4 C px
43 -5.699896 2 C s 200 4.627061 8 C py
Vector 89 Occ=0.000000D+00 E= 2.897651D-01
MO Center= -2.3D-01, -2.0D+00, -8.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.068810 11 N s 198 -6.438858 8 C s
159 -4.976410 6 C s 200 -4.837860 8 C py
160 -4.240419 6 C px 101 4.066400 4 C s
162 3.827664 6 C pz 131 3.577890 5 C px
132 -3.153013 5 C py 161 -3.031080 6 C py
Vector 90 Occ=0.000000D+00 E= 2.931876D-01
MO Center= 2.5D-01, -8.2D-01, -1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.422403 8 C s 101 7.544101 4 C s
159 -7.016278 6 C s 160 6.868023 6 C px
103 -5.735452 4 C py 131 -5.396290 5 C px
162 -5.269281 6 C pz 43 -4.390825 2 C s
130 -3.827483 5 C s 161 3.736400 6 C py
Vector 91 Occ=0.000000D+00 E= 2.964145D-01
MO Center= -3.3D-01, -3.9D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.485634 8 C s 159 -8.709242 6 C s
101 8.639163 4 C s 130 -6.454799 5 C s
43 -6.146657 2 C s 160 5.596063 6 C px
200 4.399795 8 C py 132 3.816078 5 C py
161 3.638289 6 C py 304 3.641779 12 H s
Vector 92 Occ=0.000000D+00 E= 3.035587D-01
MO Center= -5.3D-01, 2.3D-01, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.812410 8 C s 161 8.886409 6 C py
43 -7.399853 2 C s 103 7.316518 4 C py
101 -5.128909 4 C s 160 -4.718908 6 C px
314 -4.539357 13 H s 39 4.497849 2 C s
303 4.311833 12 H s 162 -4.175707 6 C pz
Vector 93 Occ=0.000000D+00 E= 3.059351D-01
MO Center= -4.5D-01, 3.2D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.216425 4 C s 159 -37.128654 6 C s
43 -27.802231 2 C s 198 16.377034 8 C s
285 13.509696 11 N s 130 -12.761980 5 C s
162 8.357284 6 C pz 104 7.281438 4 C pz
46 6.653444 2 C pz 131 6.391418 5 C px
Vector 94 Occ=0.000000D+00 E= 3.173045D-01
MO Center= -1.2D+00, 7.9D-01, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.213907 4 C s 159 -24.137640 6 C s
198 14.436400 8 C s 43 -13.478767 2 C s
131 8.664101 5 C px 102 6.198736 4 C px
162 5.450327 6 C pz 132 -5.397317 5 C py
161 5.228786 6 C py 104 5.073197 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.298602D-01
MO Center= -1.1D+00, 2.6D-01, 7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.021531 4 C s 159 -15.240941 6 C s
103 -8.674289 4 C py 131 7.190138 5 C px
43 -6.673664 2 C s 160 -6.642018 6 C px
178 5.897365 7 H s 314 4.844064 13 H s
334 -4.440155 15 H s 102 4.253325 4 C px
Vector 96 Occ=0.000000D+00 E= 3.339898D-01
MO Center= -6.2D-01, -2.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.503760 4 C s 43 -12.435426 2 C s
198 9.174673 8 C s 159 -6.426498 6 C s
256 -6.053648 10 O s 160 4.404765 6 C px
323 -3.430176 14 H s 46 3.110241 2 C pz
104 3.028000 4 C pz 130 2.737424 5 C s
Vector 97 Occ=0.000000D+00 E= 3.392306D-01
MO Center= -6.1D-01, 5.5D-01, 5.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.905079 5 C s 159 -10.397151 6 C s
43 10.116126 2 C s 198 7.817050 8 C s
72 -5.453062 3 O s 102 5.172075 4 C px
103 4.473418 4 C py 285 4.334366 11 N s
126 -3.924372 5 C s 46 -3.848383 2 C pz
Vector 98 Occ=0.000000D+00 E= 3.461348D-01
MO Center= 4.3D-01, -2.0D-01, 4.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 21.201913 11 N s 160 -6.384739 6 C px
101 -5.766067 4 C s 14 -5.600264 1 O s
373 -5.368648 19 H s 303 5.051315 12 H s
353 -3.998806 17 H s 363 -3.869266 18 H s
199 -3.507381 8 C px 286 -3.412524 11 N px
Vector 99 Occ=0.000000D+00 E= 3.510011D-01
MO Center= -6.2D-01, 2.2D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.337777 6 C s 130 28.243686 5 C s
43 -15.018496 2 C s 101 -11.710044 4 C s
198 -10.744793 8 C s 102 -9.680878 4 C px
285 -8.164830 11 N s 160 -7.292538 6 C px
178 -6.832464 7 H s 227 -5.794226 9 O s
Vector 100 Occ=0.000000D+00 E= 3.638514D-01
MO Center= -6.1D-01, -2.3D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.499328 4 C s 43 -15.633232 2 C s
130 11.452411 5 C s 103 -5.885942 4 C py
324 -5.233460 14 H s 323 -4.462995 14 H s
104 4.107993 4 C pz 46 4.038175 2 C pz
314 3.965798 13 H s 72 3.917727 3 O s
Vector 101 Occ=0.000000D+00 E= 3.710503D-01
MO Center= 6.9D-02, -3.4D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.059252 4 C s 198 -21.518015 8 C s
43 -17.567106 2 C s 130 17.081598 5 C s
256 12.060863 10 O s 132 -8.343254 5 C py
104 7.876821 4 C pz 159 -7.017688 6 C s
353 -6.777888 17 H s 200 -6.273566 8 C py
Vector 102 Occ=0.000000D+00 E= 3.839973D-01
MO Center= -5.8D-01, 6.9D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.742867 6 C s 101 13.125105 4 C s
43 -10.290689 2 C s 132 -8.057526 5 C py
161 5.424347 6 C py 334 5.392330 15 H s
130 -5.149951 5 C s 133 -5.033822 5 C pz
256 4.584029 10 O s 162 4.475846 6 C pz
Vector 103 Occ=0.000000D+00 E= 3.938354D-01
MO Center= -1.3D-01, 3.2D-02, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.301073 4 C s 43 -18.013820 2 C s
159 -16.489083 6 C s 14 8.758378 1 O s
285 7.600966 11 N s 131 6.979359 5 C px
303 -6.100574 12 H s 198 -5.874004 8 C s
102 4.751724 4 C px 162 4.692777 6 C pz
Vector 104 Occ=0.000000D+00 E= 4.017955D-01
MO Center= 1.4D-01, -4.0D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.799102 2 C s 14 -10.038484 1 O s
101 9.268992 4 C s 159 -8.030424 6 C s
256 -7.914043 10 O s 102 7.470751 4 C px
131 7.049283 5 C px 303 5.678005 12 H s
199 5.163380 8 C px 285 4.780154 11 N s
Vector 105 Occ=0.000000D+00 E= 4.109316D-01
MO Center= 6.2D-02, -4.9D-01, -9.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.310042 2 C s 285 -13.067784 11 N s
160 8.539584 6 C px 14 -8.253043 1 O s
199 -7.257962 8 C px 131 7.219720 5 C px
104 -6.439188 4 C pz 133 5.327535 5 C pz
161 -5.326883 6 C py 102 5.263218 4 C px
Vector 106 Occ=0.000000D+00 E= 4.230726D-01
MO Center= -6.3D-01, 6.2D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.040997 2 C s 103 9.040325 4 C py
39 8.338164 2 C s 14 -8.086113 1 O s
72 -6.585393 3 O s 132 -5.970388 5 C py
131 5.911695 5 C px 130 -5.680614 5 C s
102 5.498898 4 C px 227 5.413109 9 O s
Vector 107 Occ=0.000000D+00 E= 4.317399D-01
MO Center= -2.5D-01, 5.7D-01, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.194054 4 C s 159 -19.375261 6 C s
285 9.711171 11 N s 97 8.145464 4 C s
131 7.207774 5 C px 43 -6.935623 2 C s
39 -4.164590 2 C s 227 4.114485 9 O s
313 -4.054672 13 H s 130 -3.783027 5 C s
Vector 108 Occ=0.000000D+00 E= 4.441029D-01
MO Center= 6.8D-02, 6.2D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.688828 8 C s 14 7.796806 1 O s
126 6.524719 5 C s 43 -4.791067 2 C s
155 4.660033 6 C s 200 4.093583 8 C py
161 4.055132 6 C py 45 3.539411 2 C py
130 -3.204047 5 C s 133 -3.098496 5 C pz
Vector 109 Occ=0.000000D+00 E= 4.649833D-01
MO Center= 7.7D-01, 2.6D-02, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.977943 8 C s 161 12.979140 6 C py
101 -12.716957 4 C s 130 -12.687703 5 C s
133 -9.212455 5 C pz 155 6.837706 6 C s
256 -5.656005 10 O s 43 5.416180 2 C s
344 -4.938172 16 H s 194 4.482648 8 C s
Vector 110 Occ=0.000000D+00 E= 4.689769D-01
MO Center= -5.7D-01, 4.7D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.841716 4 C s 198 -8.465447 8 C s
103 -7.501208 4 C py 227 6.680360 9 O s
72 -5.528050 3 O s 161 -4.543197 6 C py
324 -4.349007 14 H s 159 -4.236160 6 C s
133 3.780710 5 C pz 323 -3.767375 14 H s
Vector 111 Occ=0.000000D+00 E= 4.783649D-01
MO Center= -8.1D-01, 7.0D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.895969 2 C s 14 -10.807280 1 O s
39 10.521067 2 C s 159 -8.415054 6 C s
101 8.257913 4 C s 72 -7.739321 3 O s
102 6.003964 4 C px 131 5.577691 5 C px
130 -5.406950 5 C s 97 5.337778 4 C s
Vector 112 Occ=0.000000D+00 E= 4.845607D-01
MO Center= 5.5D-01, 1.7D-01, -3.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.590358 4 C s 43 -9.604540 2 C s
155 9.256321 6 C s 285 -6.165369 11 N s
133 4.560004 5 C pz 97 4.335737 4 C s
159 -4.302558 6 C s 194 -4.172775 8 C s
126 -4.084051 5 C s 130 4.100929 5 C s
Vector 113 Occ=0.000000D+00 E= 4.940624D-01
MO Center= 6.6D-01, 2.0D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.472558 8 C s 126 7.650190 5 C s
155 -5.653208 6 C s 130 -5.443888 5 C s
353 4.487230 17 H s 227 -4.071248 9 O s
256 -3.345537 10 O s 161 2.866242 6 C py
122 -2.830988 5 C s 200 2.819997 8 C py
Vector 114 Occ=0.000000D+00 E= 5.161903D-01
MO Center= 1.0D-01, 2.4D-01, -9.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.000076 8 C s 126 -9.651340 5 C s
155 9.533778 6 C s 130 -7.842899 5 C s
194 6.891261 8 C s 43 5.458022 2 C s
227 -5.157390 9 O s 159 -4.584128 6 C s
200 3.486263 8 C py 161 3.450861 6 C py
center of mass
--------------
x = -0.12214438 y = -0.09906645 z = 0.11941788
moments of inertia (a.u.)
------------------
1460.520759096254 527.280321627542 424.173093208885
527.280321627542 1587.791387742816 -304.985857759149
424.173093208885 -304.985857759149 2293.811439180122
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.163660 2.729057 2.729057 -3.294454
1 0 1 0 0.363895 2.071179 2.071179 -3.778464
1 0 0 1 -1.300685 -3.220305 -3.220305 5.139925
2 2 0 0 -41.525032 -352.495005 -352.495005 663.464977
2 1 1 0 3.837065 135.714788 135.714788 -267.592510
2 1 0 1 4.246541 110.258073 110.258073 -216.269606
2 0 2 0 -53.320866 -311.227788 -311.227788 569.134710
2 0 1 1 -6.250209 -74.680790 -74.680790 143.111370
2 0 0 2 -47.096632 -126.380968 -126.380968 205.665303
Line search:
step= 1.00 grad=-3.7D-04 hess= 1.0D-04 energy= -551.832483 mode=downhill
new step= 1.81 predicted energy= -551.832550
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.91802209 -0.06412372 1.30594240
2 C 6.0000 -1.60375344 1.16089808 0.84260959
3 O 8.0000 -1.70829196 2.13114556 1.53968767
4 C 6.0000 -1.10968210 1.22050390 -0.60008147
5 C 6.0000 0.42005948 1.09910201 -0.71314196
6 C 6.0000 1.12292111 -0.09189887 -0.03079860
7 H 1.0000 0.98913614 -0.02087573 1.05222103
8 C 6.0000 0.55421691 -1.47413516 -0.40175992
9 O 8.0000 -0.63011840 -1.73068262 -0.44999822
10 O 8.0000 1.47649792 -2.39772938 -0.63137337
11 N 7.0000 2.57308916 -0.11359889 -0.27749590
12 H 1.0000 -1.64610100 -0.74025074 0.65309328
13 H 1.0000 -1.38510448 2.21055458 -0.96279278
14 H 1.0000 -1.61325477 0.48161227 -1.21800312
15 H 1.0000 0.86439723 2.00507918 -0.29512731
16 H 1.0000 0.68500965 1.08865930 -1.77556442
17 H 1.0000 2.34427441 -1.94766468 -0.49929342
18 H 1.0000 3.07433897 0.49454120 0.35643877
19 H 1.0000 2.78954699 0.18465012 -1.22342094
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.2152729385
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.4450407899 -3.8610659395 5.3670359694
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.78286E-06
Largest S eigenvalue : 6.78286E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.78D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 620.5
Time prior to 1st pass: 620.5
Grid integrated density: 78.000099146365
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8321044955 -1.12D+03 2.41D-04 2.60D-03 626.1
Grid integrated density: 78.000099019742
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8325384948 -4.34D-04 3.55D-05 7.61D-05 631.7
Grid integrated density: 78.000098971862
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8325293708 9.12D-06 2.06D-05 2.13D-04 637.3
Grid integrated density: 78.000098969711
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8325475772 -1.82D-05 4.78D-06 5.71D-06 642.9
Grid integrated density: 78.000098994365
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8325479385 -3.61D-07 2.23D-06 1.91D-06 648.5
Total DFT energy = -551.832547938538
One electron energy = -1880.131151534601
Coulomb energy = 831.959318504072
Exchange-Corr. energy = -71.875987846546
Nuclear repulsion energy = 568.215272938538
Numeric. integr. density = 78.000098994365
Total iterative time = 28.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020128D+01
MO Center= -1.1D+00, 1.2D+00, -6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565209 4 C s 89 0.452886 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138434D+00
MO Center= 8.7D-01, -2.0D+00, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.407835 10 O s 219 0.249442 9 O s
252 0.249320 10 O s 190 0.225903 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099658D+00
MO Center= -1.7D+00, 7.0D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.393899 1 O s 64 0.269455 3 O s
10 0.239030 1 O s 35 0.231923 2 C s
68 0.161487 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055715D+00
MO Center= 2.3D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413211 9 O s 248 -0.305778 10 O s
223 0.297407 9 O s 252 -0.190189 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019838D+00
MO Center= -1.7D+00, 1.1D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395552 3 O s 6 -0.339515 1 O s
68 0.273557 3 O s 10 -0.215437 1 O s
Vector 15 Occ=2.000000D+00 E=-9.492588D-01
MO Center= 2.2D+00, -1.7D-02, -2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433367 11 N s 151 0.225726 6 C s
281 0.221441 11 N s 273 -0.150563 11 N s
Vector 16 Occ=2.000000D+00 E=-8.209189D-01
MO Center= 1.4D-01, 8.6D-01, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.312188 5 C s 93 0.269263 4 C s
277 -0.173844 11 N s
Vector 17 Occ=2.000000D+00 E=-7.437372D-01
MO Center= 4.6D-01, 1.8D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.297600 6 C s 93 -0.251893 4 C s
277 -0.165667 11 N s 190 0.160502 8 C s
Vector 18 Occ=2.000000D+00 E=-6.724563D-01
MO Center= 9.5D-02, 5.0D-01, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.296693 5 C s 93 -0.186846 4 C s
190 -0.182746 8 C s 35 -0.164931 2 C s
Vector 19 Occ=2.000000D+00 E=-6.365340D-01
MO Center= 1.1D+00, -1.7D+00, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.287679 10 O px 245 0.196905 10 O px
190 -0.195822 8 C s 253 0.187596 10 O px
Vector 20 Occ=2.000000D+00 E=-6.083720D-01
MO Center= -1.5D+00, 9.9D-02, 8.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289022 1 O py 35 0.240717 2 C s
4 0.197383 1 O py 12 0.186285 1 O py
Vector 21 Occ=2.000000D+00 E=-5.839372D-01
MO Center= 1.5D+00, -2.3D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.186202 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.359644D-01
MO Center= 6.6D-01, 7.5D-02, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.146778 8 C s 278 -0.145427 11 N px
35 0.138700 2 C s
Vector 23 Occ=2.000000D+00 E=-5.274247D-01
MO Center= 4.3D-01, 1.8D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.177471 11 N px 152 0.171639 6 C px
Vector 24 Occ=2.000000D+00 E=-5.047908D-01
MO Center= 8.5D-02, 2.0D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.179625 6 C s 101 0.176972 4 C s
124 -0.160352 5 C py
Vector 25 Occ=2.000000D+00 E=-4.903522D-01
MO Center= 8.5D-02, -7.1D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.214832 9 O px 191 -0.168417 8 C px
223 -0.164923 9 O s 224 0.160755 9 O px
216 0.153137 9 O px
Vector 26 Occ=2.000000D+00 E=-4.847725D-01
MO Center= 5.1D-01, -6.8D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.216655 4 C s
Vector 27 Occ=2.000000D+00 E=-4.655702D-01
MO Center= -1.7D-01, -1.1D-01, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.151600 10 O pz
Vector 28 Occ=2.000000D+00 E=-4.562012D-01
MO Center= -8.2D-01, 7.4D-01, 6.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163109 3 O s 64 0.158818 3 O s
Vector 29 Occ=2.000000D+00 E=-4.474733D-01
MO Center= -7.1D-01, 1.0D+00, 5.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.188556 3 O s 66 0.177190 3 O py
64 0.150668 3 O s
Vector 30 Occ=2.000000D+00 E=-4.162979D-01
MO Center= 1.6D-01, -5.6D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.184721 10 O py 252 -0.162695 10 O s
Vector 31 Occ=2.000000D+00 E=-4.069001D-01
MO Center= 1.1D-01, 1.5D-01, 4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.182453 6 C pz 176 0.155170 7 H s
Vector 32 Occ=2.000000D+00 E=-4.017321D-01
MO Center= -5.7D-01, 6.5D-01, 4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.179997 5 C px 7 0.177908 1 O px
94 -0.175541 4 C px 159 0.160462 6 C s
11 0.158022 1 O px
Vector 33 Occ=2.000000D+00 E=-3.929301D-01
MO Center= 5.8D-02, 4.4D-01, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -0.149726 15 H s 125 -0.148390 5 C pz
43 0.145982 2 C s 342 0.143875 16 H s
221 -0.140284 9 O py 225 -0.138615 9 O py
Vector 34 Occ=2.000000D+00 E=-3.643488D-01
MO Center= -8.9D-01, 4.1D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215476 1 O pz 13 0.173123 1 O pz
Vector 35 Occ=2.000000D+00 E=-3.506931D-01
MO Center= 1.8D-01, -1.7D+00, -3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.286118 10 O pz 222 0.283771 9 O pz
255 -0.260426 10 O pz 226 0.248252 9 O pz
247 -0.195172 10 O pz 218 0.193474 9 O pz
Vector 36 Occ=2.000000D+00 E=-3.284582D-01
MO Center= 1.2D+00, -5.6D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.235494 11 N py 283 0.233190 11 N py
221 0.214830 9 O py 225 0.201308 9 O py
275 0.162942 11 N py
Vector 37 Occ=2.000000D+00 E=-3.194087D-01
MO Center= -1.7D+00, 8.3D-01, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.270849 3 O px 7 0.268062 1 O px
11 0.256294 1 O px 69 -0.234621 3 O px
61 -0.185160 3 O px 3 0.183753 1 O px
9 0.157950 1 O pz
Vector 38 Occ=2.000000D+00 E=-2.991821D-01
MO Center= 6.3D-01, -8.1D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.274846 9 O py 225 0.262919 9 O py
279 -0.209755 11 N py 283 -0.204697 11 N py
217 0.190999 9 O py
Vector 39 Occ=2.000000D+00 E=-2.763721D-01
MO Center= -1.6D+00, 1.7D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.396773 4 C s 67 -0.312930 3 O pz
71 -0.285877 3 O pz 159 -0.274850 6 C s
63 -0.216677 3 O pz 66 0.199781 3 O py
43 -0.194152 2 C s 70 0.177051 3 O py
Vector 40 Occ=0.000000D+00 E=-4.538170D-02
MO Center= 1.7D+00, -1.3D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.743573 7 H s 159 -0.607753 6 C s
43 -0.583002 2 C s 364 0.549807 18 H s
130 -0.544240 5 C s 344 0.511767 16 H s
281 -0.466234 11 N s 162 -0.462587 6 C pz
198 -0.394069 8 C s 101 -0.368749 4 C s
Vector 41 Occ=0.000000D+00 E=-2.572516D-02
MO Center= 1.7D+00, -4.5D-01, -8.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.569792 6 C s 160 1.207390 6 C px
101 -1.032845 4 C s 374 -0.891359 19 H s
285 -0.841982 11 N s 43 0.829649 2 C s
162 -0.733522 6 C pz 130 0.721375 5 C s
344 -0.658018 16 H s 198 0.620345 8 C s
Vector 42 Occ=0.000000D+00 E=-1.344448D-02
MO Center= 3.5D-01, 1.1D+00, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.599695 4 C s 344 -1.560560 16 H s
159 -1.321589 6 C s 314 -0.976227 13 H s
364 0.835656 18 H s 133 -0.727447 5 C pz
178 0.652181 7 H s 324 -0.526832 14 H s
43 -0.476569 2 C s 97 0.427991 4 C s
Vector 43 Occ=0.000000D+00 E= 1.295064D-04
MO Center= 1.4D+00, 8.0D-01, -8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -1.428830 19 H s 178 1.367182 7 H s
314 1.186573 13 H s 334 0.937870 15 H s
159 -0.917467 6 C s 364 0.916031 18 H s
43 -0.854940 2 C s 198 -0.825010 8 C s
103 -0.652619 4 C py 162 -0.508861 6 C pz
Vector 44 Occ=0.000000D+00 E= 3.515255D-03
MO Center= 1.4D+00, -4.3D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.966307 8 C s 130 -2.078283 5 C s
159 -2.073316 6 C s 178 -1.907080 7 H s
334 1.708627 15 H s 101 1.651085 4 C s
162 1.421524 6 C pz 324 -1.360405 14 H s
354 -1.348194 17 H s 103 -1.072676 4 C py
Vector 45 Occ=0.000000D+00 E= 7.329597D-03
MO Center= -1.2D+00, 1.3D+00, 6.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.783904 4 C s 344 -1.255944 16 H s
131 1.205775 5 C px 198 0.906154 8 C s
314 -0.799944 13 H s 43 0.781571 2 C s
334 -0.782306 15 H s 159 -0.751946 6 C s
102 0.738227 4 C px 285 -0.733476 11 N s
Vector 46 Occ=0.000000D+00 E= 2.778848D-02
MO Center= 1.2D+00, 2.6D-01, -9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.249561 4 C s 159 -5.037657 6 C s
198 4.214493 8 C s 130 -3.364654 5 C s
314 -3.159513 13 H s 344 2.353127 16 H s
354 -2.074003 17 H s 160 2.055501 6 C px
178 2.050137 7 H s 103 1.688772 4 C py
Vector 47 Occ=0.000000D+00 E= 2.841548D-02
MO Center= 2.9D-01, 4.2D-01, -6.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.975759 4 C s 159 -5.087108 6 C s
324 -3.198062 14 H s 130 -2.289304 5 C s
198 2.230906 8 C s 160 1.915440 6 C px
364 -1.875629 18 H s 178 1.742533 7 H s
334 1.683439 15 H s 103 -1.526110 4 C py
Vector 48 Occ=0.000000D+00 E= 3.787158D-02
MO Center= -1.4D-01, 2.0D-01, -4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.432296 2 C s 344 3.865093 16 H s
101 -3.611665 4 C s 130 -3.043014 5 C s
374 -2.588854 19 H s 334 -2.504998 15 H s
304 -2.339700 12 H s 133 2.249426 5 C pz
104 -1.864488 4 C pz 46 -1.633355 2 C pz
Vector 49 Occ=0.000000D+00 E= 4.226330D-02
MO Center= 4.2D-01, 5.1D-01, -4.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -5.034292 15 H s 178 4.617888 7 H s
314 4.392795 13 H s 103 -4.081201 4 C py
324 -3.744715 14 H s 162 -3.293069 6 C pz
132 3.106284 5 C py 43 -2.968792 2 C s
133 2.712073 5 C pz 101 2.617820 4 C s
Vector 50 Occ=0.000000D+00 E= 5.141446D-02
MO Center= 2.0D-01, 5.5D-03, 1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.838561 8 C s 161 4.506543 6 C py
130 -3.674119 5 C s 285 -3.140966 11 N s
101 -3.101634 4 C s 344 -2.813954 16 H s
160 2.693730 6 C px 200 2.571543 8 C py
43 2.068319 2 C s 131 -2.020485 5 C px
Vector 51 Occ=0.000000D+00 E= 6.468792D-02
MO Center= 5.5D-01, 4.1D-01, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.473059 2 C s 285 -5.128789 11 N s
159 4.382668 6 C s 160 4.187926 6 C px
101 -3.590547 4 C s 344 -3.522360 16 H s
131 3.120109 5 C px 46 -2.763754 2 C pz
102 2.626663 4 C px 161 -2.153672 6 C py
Vector 52 Occ=0.000000D+00 E= 7.333403D-02
MO Center= -8.6D-03, -2.5D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.498778 2 C s 324 5.016473 14 H s
101 -4.810889 4 C s 314 -3.848068 13 H s
103 3.452591 4 C py 285 -2.365045 11 N s
344 -2.368368 16 H s 364 -2.136378 18 H s
334 2.002362 15 H s 200 1.772210 8 C py
Vector 53 Occ=0.000000D+00 E= 7.776416D-02
MO Center= 4.7D-01, 3.9D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.116712 11 N s 101 -4.595904 4 C s
130 -4.000277 5 C s 160 -3.907527 6 C px
374 3.342055 19 H s 43 3.100637 2 C s
178 2.933758 7 H s 344 -2.390559 16 H s
159 -1.829905 6 C s 198 -1.811432 8 C s
Vector 54 Occ=0.000000D+00 E= 8.601271D-02
MO Center= 6.5D-02, -2.5D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.207614 4 C s 198 -10.213409 8 C s
43 -8.950837 2 C s 160 -6.857697 6 C px
159 -5.553427 6 C s 285 5.288919 11 N s
161 -4.311773 6 C py 200 -4.220666 8 C py
131 4.183103 5 C px 130 3.974074 5 C s
Vector 55 Occ=0.000000D+00 E= 8.898167D-02
MO Center= 3.1D-01, 7.7D-01, 2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.789992 4 C s 161 -5.226645 6 C py
198 -4.323899 8 C s 43 -4.174813 2 C s
159 -3.750832 6 C s 104 3.065522 4 C pz
130 2.242491 5 C s 160 2.222311 6 C px
102 1.738709 4 C px 103 -1.718697 4 C py
Vector 56 Occ=0.000000D+00 E= 9.489340D-02
MO Center= 2.0D-01, 5.0D-01, 4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.500013 6 C px 131 -1.969912 5 C px
46 1.920107 2 C pz 334 1.839555 15 H s
103 -1.676267 4 C py 364 -1.652091 18 H s
162 -1.521040 6 C pz 159 1.496015 6 C s
201 1.497430 8 C pz 198 1.418807 8 C s
Vector 57 Occ=0.000000D+00 E= 9.888082D-02
MO Center= 1.3D-01, -1.1D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.714700 8 C s 43 7.960650 2 C s
101 7.268988 4 C s 159 -7.148546 6 C s
130 -6.256154 5 C s 131 3.510468 5 C px
200 3.036290 8 C py 344 -2.734616 16 H s
178 -2.533550 7 H s 161 2.404462 6 C py
Vector 58 Occ=0.000000D+00 E= 1.019702D-01
MO Center= 4.3D-02, -4.1D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.139117 4 C s 159 -11.726318 6 C s
198 10.354205 8 C s 43 -6.685874 2 C s
130 -6.385696 5 C s 162 5.201213 6 C pz
285 4.284465 11 N s 131 3.946350 5 C px
199 3.203293 8 C px 178 -3.101104 7 H s
Vector 59 Occ=0.000000D+00 E= 1.038549D-01
MO Center= 2.6D-01, 9.3D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.740284 5 C s 101 6.008845 4 C s
334 -4.479344 15 H s 198 -3.970514 8 C s
131 3.775535 5 C px 159 3.553869 6 C s
344 -3.263162 16 H s 199 -2.884516 8 C px
161 -2.843244 6 C py 304 -2.176583 12 H s
Vector 60 Occ=0.000000D+00 E= 1.121176D-01
MO Center= 4.0D-01, 4.1D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.858263 4 C s 159 -15.695657 6 C s
43 -11.418896 2 C s 178 6.163082 7 H s
198 5.975858 8 C s 130 -5.911033 5 C s
199 3.462179 8 C px 344 -3.238464 16 H s
131 3.171162 5 C px 46 2.672940 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.206273D-01
MO Center= -2.3D-01, 5.8D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.189773 8 C s 161 6.419088 6 C py
130 -6.010750 5 C s 103 -5.647758 4 C py
133 -5.462670 5 C pz 314 4.686755 13 H s
104 4.116450 4 C pz 159 -4.042711 6 C s
132 3.798358 5 C py 131 -2.765461 5 C px
Vector 62 Occ=0.000000D+00 E= 1.245871D-01
MO Center= -1.6D-01, 5.7D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.146691 6 C s 101 14.495648 4 C s
131 8.905859 5 C px 130 -7.813189 5 C s
285 3.640222 11 N s 162 3.479222 6 C pz
200 3.300263 8 C py 102 3.227582 4 C px
198 3.187210 8 C s 314 2.973839 13 H s
Vector 63 Occ=0.000000D+00 E= 1.321671D-01
MO Center= 5.7D-01, 4.4D-04, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.640859 8 C s 159 -14.147416 6 C s
130 -12.238469 5 C s 43 -10.683226 2 C s
161 8.684059 6 C py 101 8.050480 4 C s
178 6.485460 7 H s 334 -6.487908 15 H s
132 5.326302 5 C py 162 -4.876581 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.343175D-01
MO Center= -1.5D-01, 5.9D-01, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.903530 4 C s 159 -9.996112 6 C s
103 -7.566388 4 C py 324 -7.197052 14 H s
198 5.435217 8 C s 314 5.302722 13 H s
131 4.666433 5 C px 130 -3.603170 5 C s
102 3.475801 4 C px 45 2.973506 2 C py
Vector 65 Occ=0.000000D+00 E= 1.390407D-01
MO Center= 8.3D-01, -1.4D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.447971 6 C s 198 -7.478473 8 C s
130 7.280441 5 C s 160 6.429866 6 C px
161 -5.804724 6 C py 285 -5.210574 11 N s
133 5.122069 5 C pz 344 4.886507 16 H s
102 -4.535014 4 C px 101 -3.943244 4 C s
Vector 66 Occ=0.000000D+00 E= 1.424882D-01
MO Center= -1.7D-01, 3.5D-01, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.824982 4 C s 159 -19.026771 6 C s
130 -8.710886 5 C s 324 -6.878764 14 H s
344 6.261439 16 H s 178 6.021413 7 H s
198 5.935727 8 C s 133 5.440613 5 C pz
131 4.280159 5 C px 285 3.734568 11 N s
Vector 67 Occ=0.000000D+00 E= 1.436909D-01
MO Center= 7.0D-01, 8.9D-02, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.779846 4 C s 43 -19.726901 2 C s
159 -8.907047 6 C s 198 8.008823 8 C s
46 6.561215 2 C pz 104 6.441259 4 C pz
178 -5.987232 7 H s 162 5.464088 6 C pz
161 3.360066 6 C py 160 3.175237 6 C px
Vector 68 Occ=0.000000D+00 E= 1.458717D-01
MO Center= -2.6D-01, 5.5D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.682996 5 C s 198 -11.730384 8 C s
159 9.723591 6 C s 43 -8.970161 2 C s
162 -6.807670 6 C pz 199 -6.841139 8 C px
133 5.673409 5 C pz 102 -4.815813 4 C px
304 -4.630222 12 H s 131 -4.525831 5 C px
Vector 69 Occ=0.000000D+00 E= 1.547011D-01
MO Center= -1.5D-01, 4.6D-01, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.913228 5 C s 159 14.049536 6 C s
198 -11.354194 8 C s 43 -9.649477 2 C s
102 -8.507711 4 C px 161 -5.476878 6 C py
101 -5.341509 4 C s 324 -4.932726 14 H s
304 3.956105 12 H s 45 3.784762 2 C py
Vector 70 Occ=0.000000D+00 E= 1.587585D-01
MO Center= 6.8D-01, 7.4D-01, -8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.338937 5 C s 198 -9.072023 8 C s
334 -8.090120 15 H s 43 -7.807879 2 C s
103 -6.477103 4 C py 314 5.443352 13 H s
161 -5.387717 6 C py 133 5.279758 5 C pz
159 4.977075 6 C s 324 -4.566163 14 H s
Vector 71 Occ=0.000000D+00 E= 1.600723D-01
MO Center= 3.4D-02, 8.0D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.830999 2 C s 198 -11.164872 8 C s
102 9.926218 4 C px 161 -8.396837 6 C py
131 6.528908 5 C px 46 -5.929468 2 C pz
159 -5.717098 6 C s 104 -5.481290 4 C pz
314 5.315853 13 H s 130 -4.418385 5 C s
Vector 72 Occ=0.000000D+00 E= 1.660170D-01
MO Center= 7.9D-01, 4.5D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.555190 2 C s 101 -19.937033 4 C s
132 9.211973 5 C py 104 -8.371314 4 C pz
130 -7.502744 5 C s 159 6.348910 6 C s
334 -6.161965 15 H s 198 6.129460 8 C s
162 -4.750464 6 C pz 46 -4.612280 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.809906D-01
MO Center= 8.2D-01, -3.3D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.430400 8 C s 101 -12.615247 4 C s
285 -6.912872 11 N s 161 6.633941 6 C py
43 5.789088 2 C s 159 5.353473 6 C s
131 -4.757935 5 C px 162 -4.585180 6 C pz
130 -4.453735 5 C s 132 4.398702 5 C py
Vector 74 Occ=0.000000D+00 E= 1.916074D-01
MO Center= 3.7D-01, 1.1D+00, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.166668 4 C s 159 -26.340628 6 C s
131 16.315985 5 C px 102 10.455004 4 C px
130 -9.410064 5 C s 132 -7.016800 5 C py
103 4.780723 4 C py 198 4.446905 8 C s
43 4.367420 2 C s 324 3.468439 14 H s
Vector 75 Occ=0.000000D+00 E= 1.992528D-01
MO Center= -1.4D-01, 2.6D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.957153 8 C s 101 19.690536 4 C s
43 -17.789882 2 C s 159 -11.801460 6 C s
104 9.496590 4 C pz 161 8.630507 6 C py
130 -6.567319 5 C s 162 6.589229 6 C pz
133 -5.605982 5 C pz 178 -5.421747 7 H s
Vector 76 Occ=0.000000D+00 E= 2.094004D-01
MO Center= 1.1D-01, 3.7D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.271198 4 C s 133 10.242527 5 C pz
161 -9.732792 6 C py 131 6.039618 5 C px
344 5.794254 16 H s 159 -5.488805 6 C s
198 -5.313476 8 C s 334 -4.819090 15 H s
102 4.029441 4 C px 104 -3.576797 4 C pz
Vector 77 Occ=0.000000D+00 E= 2.138376D-01
MO Center= 6.4D-01, -3.6D-03, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.465189 4 C s 198 23.355824 8 C s
43 -19.876920 2 C s 159 -19.015739 6 C s
161 9.179806 6 C py 162 9.113946 6 C pz
131 7.341226 5 C px 130 -7.130827 5 C s
199 4.939705 8 C px 178 -4.821031 7 H s
Vector 78 Occ=0.000000D+00 E= 2.158789D-01
MO Center= 4.4D-01, -2.6D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.043043 4 C s 159 -9.987128 6 C s
131 8.114546 5 C px 160 6.386256 6 C px
285 -6.106132 11 N s 132 -5.539070 5 C py
102 4.675175 4 C px 162 3.322821 6 C pz
178 -3.097089 7 H s 133 3.063418 5 C pz
Vector 79 Occ=0.000000D+00 E= 2.212052D-01
MO Center= -1.6D-01, -2.8D-01, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.185751 4 C s 43 -22.640277 2 C s
130 16.041422 5 C s 198 -15.407638 8 C s
161 -10.153025 6 C py 104 7.464682 4 C pz
132 -6.085851 5 C py 46 5.847960 2 C pz
162 4.723551 6 C pz 200 -3.840160 8 C py
Vector 80 Occ=0.000000D+00 E= 2.324593D-01
MO Center= 5.7D-01, -3.4D-02, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.496605 8 C s 130 -19.655508 5 C s
43 18.065402 2 C s 159 -13.139876 6 C s
161 10.981021 6 C py 131 6.576034 5 C px
102 6.364534 4 C px 344 -5.532582 16 H s
104 -4.811331 4 C pz 285 -4.824467 11 N s
Vector 81 Occ=0.000000D+00 E= 2.392179D-01
MO Center= 6.5D-01, -2.9D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.128027 6 C pz 178 -8.402305 7 H s
198 6.964072 8 C s 133 -6.456753 5 C pz
104 5.299360 4 C pz 131 -4.928742 5 C px
126 -3.880000 5 C s 101 3.835992 4 C s
102 -3.627838 4 C px 43 -3.420157 2 C s
Vector 82 Occ=0.000000D+00 E= 2.434807D-01
MO Center= 1.5D-01, 2.8D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.162247 2 C s 130 -11.708589 5 C s
102 9.845626 4 C px 131 9.436037 5 C px
159 -9.080852 6 C s 160 8.399998 6 C px
46 -6.552594 2 C pz 104 -4.788288 4 C pz
44 4.281915 2 C px 344 -4.236822 16 H s
Vector 83 Occ=0.000000D+00 E= 2.546517D-01
MO Center= -6.4D-01, 4.0D-01, 7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.251692 4 C s 43 20.052228 2 C s
159 12.133441 6 C s 103 7.988652 4 C py
285 -5.339046 11 N s 160 5.275419 6 C px
133 -5.185273 5 C pz 314 -5.026948 13 H s
131 -4.173311 5 C px 334 4.158118 15 H s
Vector 84 Occ=0.000000D+00 E= 2.653004D-01
MO Center= 5.8D-02, -2.0D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.612730 2 C s 101 -11.173919 4 C s
104 -6.109395 4 C pz 324 -5.588743 14 H s
103 -5.312511 4 C py 126 -5.164370 5 C s
178 -5.040662 7 H s 162 4.827913 6 C pz
130 -4.510558 5 C s 46 -4.485464 2 C pz
Vector 85 Occ=0.000000D+00 E= 2.687979D-01
MO Center= -4.2D-01, -4.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.398443 2 C s 198 10.942393 8 C s
160 8.296327 6 C px 130 -7.551288 5 C s
200 4.397597 8 C py 285 -4.328802 11 N s
199 -4.292621 8 C px 72 -4.232022 3 O s
162 -3.984153 6 C pz 304 -3.618376 12 H s
Vector 86 Occ=0.000000D+00 E= 2.721475D-01
MO Center= 1.7D-01, -6.7D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -31.402446 8 C s 159 29.149823 6 C s
130 25.750953 5 C s 101 -19.460762 4 C s
285 -13.052039 11 N s 161 -10.134815 6 C py
200 -6.128576 8 C py 227 5.612946 9 O s
194 -5.315078 8 C s 199 -4.992602 8 C px
Vector 87 Occ=0.000000D+00 E= 2.765792D-01
MO Center= 4.4D-01, -3.1D-01, 9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.270002 6 C s 101 -20.016371 4 C s
130 14.958486 5 C s 160 13.156098 6 C px
285 -12.938227 11 N s 131 -9.961160 5 C px
198 -6.625925 8 C s 102 -5.438955 4 C px
199 -4.774468 8 C px 178 -3.603278 7 H s
Vector 88 Occ=0.000000D+00 E= 2.853404D-01
MO Center= -4.8D-01, -1.3D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.025213 4 C s 159 -21.771161 6 C s
198 11.804873 8 C s 131 10.124703 5 C px
130 -9.865440 5 C s 132 -6.971325 5 C py
162 6.602555 6 C pz 102 6.333146 4 C px
43 -5.960203 2 C s 200 4.519790 8 C py
Vector 89 Occ=0.000000D+00 E= 2.902180D-01
MO Center= -2.1D-01, -2.1D+00, -8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -8.066907 11 N s 198 7.653385 8 C s
200 5.221010 8 C py 160 4.457603 6 C px
162 -3.784706 6 C pz 159 3.666814 6 C s
131 -3.365914 5 C px 161 3.355140 6 C py
132 3.197369 5 C py 201 2.896999 8 C pz
Vector 90 Occ=0.000000D+00 E= 2.928212D-01
MO Center= 2.8D-01, -7.9D-01, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.093945 8 C s 160 7.142813 6 C px
101 6.215521 4 C s 159 -5.826459 6 C s
162 -5.811707 6 C pz 103 -5.781301 4 C py
131 -5.685046 5 C px 201 3.754417 8 C pz
43 -3.733602 2 C s 161 3.641234 6 C py
Vector 91 Occ=0.000000D+00 E= 2.967869D-01
MO Center= -3.8D-01, -3.6D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.513965 8 C s 159 -9.968715 6 C s
101 9.782103 4 C s 43 -7.044098 2 C s
130 -7.075625 5 C s 160 5.233250 6 C px
200 4.268391 8 C py 161 3.726657 6 C py
304 3.732994 12 H s 132 3.528837 5 C py
Vector 92 Occ=0.000000D+00 E= 3.038545D-01
MO Center= -5.1D-01, 1.7D-01, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.420592 8 C s 161 9.029165 6 C py
43 -8.299075 2 C s 103 7.288458 4 C py
160 -4.915743 6 C px 314 -4.530770 13 H s
39 4.469797 2 C s 303 4.331622 12 H s
162 -3.905256 6 C pz 285 3.895957 11 N s
Vector 93 Occ=0.000000D+00 E= 3.061930D-01
MO Center= -5.1D-01, 3.8D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.713676 4 C s 159 -37.711832 6 C s
43 -28.049911 2 C s 198 16.261538 8 C s
285 13.134652 11 N s 130 -12.644430 5 C s
162 8.667028 6 C pz 104 7.541297 4 C pz
46 6.786025 2 C pz 131 6.675622 5 C px
Vector 94 Occ=0.000000D+00 E= 3.177067D-01
MO Center= -1.1D+00, 7.2D-01, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.243005 4 C s 159 -23.830491 6 C s
198 14.590814 8 C s 43 -13.700728 2 C s
131 8.488216 5 C px 102 6.148802 4 C px
162 5.514361 6 C pz 132 -5.346034 5 C py
161 5.189677 6 C py 104 5.061979 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.299972D-01
MO Center= -1.1D+00, 2.6D-01, 7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.867183 4 C s 159 -15.137377 6 C s
103 -8.580753 4 C py 131 7.076369 5 C px
43 -6.620494 2 C s 160 -6.599955 6 C px
178 5.805865 7 H s 314 4.787169 13 H s
334 -4.387932 15 H s 102 4.216972 4 C px
Vector 96 Occ=0.000000D+00 E= 3.345373D-01
MO Center= -6.8D-01, -3.0D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.509075 4 C s 43 -11.663792 2 C s
198 9.200727 8 C s 256 -6.194495 10 O s
159 -5.841302 6 C s 160 4.890448 6 C px
323 -3.391142 14 H s 353 3.091606 17 H s
46 3.006694 2 C pz 130 2.828685 5 C s
Vector 97 Occ=0.000000D+00 E= 3.398890D-01
MO Center= -6.5D-01, 6.2D-01, 5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.425680 5 C s 43 11.116647 2 C s
159 -10.217845 6 C s 198 7.328561 8 C s
72 -5.658484 3 O s 102 5.432819 4 C px
285 5.028018 11 N s 103 4.522234 4 C py
46 -4.173919 2 C pz 126 -3.835232 5 C s
Vector 98 Occ=0.000000D+00 E= 3.465034D-01
MO Center= 5.2D-01, -2.7D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 20.535154 11 N s 160 -6.962252 6 C px
373 -5.205414 19 H s 14 -5.172592 1 O s
303 5.014795 12 H s 227 -3.847914 9 O s
353 -3.682066 17 H s 363 -3.651848 18 H s
199 -3.563863 8 C px 101 -3.331641 4 C s
Vector 99 Occ=0.000000D+00 E= 3.514546D-01
MO Center= -6.6D-01, 3.1D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.065583 6 C s 130 28.757930 5 C s
43 -14.831930 2 C s 101 -11.182196 4 C s
198 -11.056124 8 C s 285 -10.041458 11 N s
102 -9.612560 4 C px 178 -6.881968 7 H s
160 -6.711977 6 C px 46 5.470931 2 C pz
Vector 100 Occ=0.000000D+00 E= 3.641731D-01
MO Center= -6.2D-01, -1.6D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.232325 4 C s 43 -16.106311 2 C s
130 12.277846 5 C s 103 -5.797900 4 C py
324 -5.079530 14 H s 104 4.528793 4 C pz
323 -4.535367 14 H s 46 4.069897 2 C pz
314 4.009436 13 H s 162 3.967507 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.709637D-01
MO Center= 7.2D-02, -4.3D-01, 7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.845489 4 C s 198 -21.090849 8 C s
43 -17.671929 2 C s 130 15.788833 5 C s
256 12.221224 10 O s 132 -8.664350 5 C py
159 -8.578378 6 C s 104 7.909374 4 C pz
353 -6.953371 17 H s 200 -6.222727 8 C py
Vector 102 Occ=0.000000D+00 E= 3.843786D-01
MO Center= -5.6D-01, 6.8D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.603438 6 C s 101 -10.902260 4 C s
43 8.948739 2 C s 132 7.714049 5 C py
130 5.615458 5 C s 161 -5.565836 6 C py
334 -5.404009 15 H s 133 5.111550 5 C pz
198 -5.045938 8 C s 126 4.365554 5 C s
Vector 103 Occ=0.000000D+00 E= 3.937882D-01
MO Center= -1.5D-01, 5.3D-02, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.622528 4 C s 43 -16.885631 2 C s
159 -16.655842 6 C s 14 8.283260 1 O s
285 7.382726 11 N s 131 7.157119 5 C px
303 -5.855453 12 H s 198 -5.565490 8 C s
102 5.020061 4 C px 39 -4.647274 2 C s
Vector 104 Occ=0.000000D+00 E= 4.022147D-01
MO Center= 8.3D-02, -3.8D-01, -7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.545907 2 C s 14 -10.623405 1 O s
256 -7.933947 10 O s 101 7.800798 4 C s
102 7.436971 4 C px 159 -7.298527 6 C s
131 6.982734 5 C px 303 5.957015 12 H s
199 5.120830 8 C px 130 -4.579828 5 C s
Vector 105 Occ=0.000000D+00 E= 4.117433D-01
MO Center= 5.5D-02, -4.9D-01, -7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.446505 2 C s 285 -13.086646 11 N s
14 -8.708641 1 O s 160 8.555124 6 C px
199 -7.343549 8 C px 131 7.129028 5 C px
104 -6.575539 4 C pz 46 -5.360759 2 C pz
161 -5.332754 6 C py 256 5.335932 10 O s
Vector 106 Occ=0.000000D+00 E= 4.230384D-01
MO Center= -5.8D-01, 5.9D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.956385 2 C s 103 9.065586 4 C py
39 8.457209 2 C s 14 -7.601827 1 O s
72 -6.497767 3 O s 132 -5.832365 5 C py
227 5.452531 9 O s 314 -5.284332 13 H s
130 -5.225913 5 C s 131 5.093291 5 C px
Vector 107 Occ=0.000000D+00 E= 4.323472D-01
MO Center= -2.3D-01, 5.2D-01, -3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.957348 4 C s 159 -19.827518 6 C s
285 9.909928 11 N s 97 7.986755 4 C s
131 7.643947 5 C px 43 -6.655427 2 C s
227 4.502199 9 O s 313 -4.116696 13 H s
130 -3.921192 5 C s 39 -3.881522 2 C s
Vector 108 Occ=0.000000D+00 E= 4.441875D-01
MO Center= 6.4D-02, 6.5D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.404555 8 C s 14 7.584215 1 O s
126 6.733109 5 C s 155 4.795783 6 C s
161 4.464430 6 C py 200 4.220961 8 C py
43 -4.117652 2 C s 130 -3.609141 5 C s
45 3.501326 2 C py 133 -3.399852 5 C pz
Vector 109 Occ=0.000000D+00 E= 4.655453D-01
MO Center= 7.9D-01, -4.7D-02, -1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.267328 8 C s 161 12.579171 6 C py
130 -12.297968 5 C s 101 -12.213540 4 C s
133 -8.807071 5 C pz 155 6.750638 6 C s
256 -5.929445 10 O s 43 5.513664 2 C s
344 -4.662216 16 H s 199 4.536950 8 C px
Vector 110 Occ=0.000000D+00 E= 4.696063D-01
MO Center= -6.4D-01, 5.2D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.361770 8 C s 101 -8.614775 4 C s
103 7.734221 4 C py 227 -6.716784 9 O s
72 5.641199 3 O s 161 5.314426 6 C py
324 4.479447 14 H s 130 -4.197350 5 C s
133 -4.084305 5 C pz 323 3.872118 14 H s
Vector 111 Occ=0.000000D+00 E= 4.781885D-01
MO Center= -8.2D-01, 7.1D-01, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.341858 2 C s 14 -10.963334 1 O s
39 10.525649 2 C s 159 -8.406729 6 C s
101 8.201353 4 C s 72 -7.770384 3 O s
102 6.108262 4 C px 131 5.687027 5 C px
130 -5.443804 5 C s 97 5.202331 4 C s
Vector 112 Occ=0.000000D+00 E= 4.846835D-01
MO Center= 5.0D-01, 2.3D-01, -3.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.970844 4 C s 155 9.139742 6 C s
43 -8.691109 2 C s 285 -6.237221 11 N s
97 4.787405 4 C s 133 4.732370 5 C pz
159 -4.527472 6 C s 130 4.185890 5 C s
126 -4.135898 5 C s 162 4.047521 6 C pz
Vector 113 Occ=0.000000D+00 E= 4.938862D-01
MO Center= 6.8D-01, 1.7D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.909471 8 C s 126 7.625656 5 C s
155 -5.758640 6 C s 130 -5.235167 5 C s
353 4.605784 17 H s 227 -3.947040 9 O s
256 -3.557836 10 O s 43 2.953760 2 C s
122 -2.804009 5 C s 200 2.647663 8 C py
Vector 114 Occ=0.000000D+00 E= 5.153340D-01
MO Center= 6.7D-02, 2.1D-01, -1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.624703 8 C s 126 -9.305582 5 C s
130 -8.984505 5 C s 155 9.001625 6 C s
194 7.440339 8 C s 159 -5.977109 6 C s
227 -5.798747 9 O s 43 5.336255 2 C s
161 3.904395 6 C py 200 3.918197 8 C py
center of mass
--------------
x = -0.12437509 y = -0.10027536 z = 0.12275219
moments of inertia (a.u.)
------------------
1454.912794211016 524.457527570910 423.152863768828
524.457527570910 1582.289189771628 -302.070924371804
423.152863768828 -302.070924371804 2285.205798652839
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.188060 2.816550 2.816550 -3.445041
1 0 1 0 0.382902 2.121984 2.121984 -3.861066
1 0 0 1 -1.311230 -3.339133 -3.339133 5.367036
2 2 0 0 -41.477682 -351.385515 -351.385515 661.293348
2 1 1 0 3.807380 134.970750 134.970750 -266.134120
2 1 0 1 4.318322 110.034016 110.034016 -215.749710
2 0 2 0 -53.363061 -310.077761 -310.077761 566.792462
2 0 1 1 -6.213674 -73.925463 -73.925463 141.637251
2 0 0 2 -47.062853 -126.128485 -126.128485 205.194117
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.624536 -0.121176 2.467873 -0.001814 -0.001313 -0.000201
2 C -3.030655 2.193779 1.592301 0.001695 0.006675 0.003194
3 O -3.228204 4.027281 2.909588 0.000041 -0.005980 -0.003223
4 C -2.096995 2.306418 -1.133990 0.000598 -0.004705 -0.001324
5 C 0.793797 2.077002 -1.347643 -0.000884 -0.000228 0.001815
6 C 2.122013 -0.173664 -0.058201 -0.000338 -0.000219 -0.000278
7 H 1.869196 -0.039449 1.988409 0.001326 -0.000460 0.000520
8 C 1.047318 -2.785712 -0.759216 0.000323 0.000651 0.000271
9 O -1.190751 -3.270516 -0.850373 -0.001284 -0.000362 -0.000482
10 O 2.790176 -4.531052 -1.193123 -0.000865 0.002014 0.000790
11 N 4.862433 -0.214671 -0.524391 -0.001926 -0.000866 0.000946
12 H -3.110680 -1.398871 1.234167 0.001304 0.001282 0.000609
13 H -2.617468 4.177342 -1.819415 -0.000089 0.001078 0.000836
14 H -3.048609 0.910115 -2.301692 -0.000692 0.001490 -0.001013
15 H 1.633474 3.789050 -0.557710 -0.000203 0.001032 -0.000118
16 H 1.294481 2.057268 -3.355330 0.000611 0.000385 -0.000768
17 H 4.430036 -3.680553 -0.943528 0.001553 -0.000163 0.000033
18 H 5.809658 0.934547 0.673572 0.000171 0.000945 -0.000190
19 H 5.271479 0.348938 -2.311930 0.000475 -0.001255 -0.001416
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.00 |
----------------------------------------
| WALL | 0.01 | 11.02 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -551.83254794 -3.3D-04 0.00672 0.00092 0.03218 0.10112 667.3
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 1.34689 0.00028
2 Stretch 1 12 0.97842 -0.00093
3 Stretch 2 3 1.19926 -0.00672
4 Stretch 2 4 1.52611 -0.00008
5 Stretch 4 5 1.53871 -0.00123
6 Stretch 4 13 1.08978 0.00073
7 Stretch 4 14 1.08691 -0.00012
8 Stretch 5 6 1.54211 -0.00037
9 Stretch 5 15 1.09223 0.00073
10 Stretch 5 16 1.09501 0.00089
11 Stretch 6 7 1.09356 0.00032
12 Stretch 6 8 1.54000 -0.00197
13 Stretch 6 11 1.47116 -0.00113
14 Stretch 8 9 1.21276 0.00135
15 Stretch 8 10 1.32527 -0.00096
16 Stretch 10 17 0.98643 0.00129
17 Stretch 11 18 1.01141 0.00054
18 Stretch 11 19 1.01518 0.00105
19 Bend 1 2 3 121.03367 -0.00031
20 Bend 1 2 4 115.86548 -0.00059
21 Bend 2 1 12 109.51979 -0.00099
22 Bend 2 4 5 112.84488 -0.00056
23 Bend 2 4 13 105.56309 -0.00001
24 Bend 2 4 14 111.15494 0.00021
25 Bend 3 2 4 123.10024 0.00089
26 Bend 4 5 6 118.78647 -0.00093
27 Bend 4 5 15 108.11229 0.00041
28 Bend 4 5 16 108.21562 0.00000
29 Bend 5 4 13 107.36645 0.00014
30 Bend 5 4 14 111.41973 0.00042
31 Bend 5 6 7 109.40787 -0.00007
32 Bend 5 6 8 114.72735 0.00013
33 Bend 5 6 11 112.73504 0.00051
34 Bend 6 5 15 106.61020 0.00020
35 Bend 6 5 16 108.15930 0.00061
36 Bend 6 8 9 124.06137 0.00070
37 Bend 6 8 10 114.22077 -0.00117
38 Bend 6 11 18 111.99636 -0.00002
39 Bend 6 11 19 111.22896 0.00038
40 Bend 7 6 8 104.57673 0.00009
41 Bend 7 6 11 106.71573 -0.00005
42 Bend 8 6 11 108.08243 -0.00066
43 Bend 8 10 17 105.72627 0.00086
44 Bend 9 8 10 121.68774 0.00047
45 Bend 13 4 14 108.13686 -0.00022
46 Bend 15 5 16 106.30814 -0.00024
47 Bend 18 11 19 107.55996 -0.00000
48 Torsion 1 2 4 5 -91.11339 -0.00010
49 Torsion 1 2 4 13 151.91512 0.00003
50 Torsion 1 2 4 14 34.89772 0.00019
51 Torsion 2 4 5 6 52.84163 -0.00024
52 Torsion 2 4 5 15 -68.68457 -0.00018
53 Torsion 2 4 5 16 176.56485 -0.00011
54 Torsion 3 2 1 12 -171.56879 0.00052
55 Torsion 3 2 4 5 88.60336 0.00011
56 Torsion 3 2 4 13 -28.36813 0.00024
57 Torsion 3 2 4 14 -145.38553 0.00040
58 Torsion 4 2 1 12 8.15429 0.00073
59 Torsion 4 5 6 7 -64.21831 -0.00044
60 Torsion 4 5 6 8 52.91252 -0.00028
61 Torsion 4 5 6 11 177.20924 -0.00065
62 Torsion 5 6 8 9 -44.83608 0.00020
63 Torsion 5 6 8 10 137.13537 0.00020
64 Torsion 5 6 11 18 82.88552 -0.00021
65 Torsion 5 6 11 19 -37.51192 -0.00046
66 Torsion 6 5 4 13 168.74106 -0.00047
67 Torsion 6 5 4 14 -73.02716 -0.00042
68 Torsion 6 8 10 17 0.10051 0.00003
69 Torsion 7 6 5 15 58.06229 -0.00038
70 Torsion 7 6 5 16 172.03077 -0.00027
71 Torsion 7 6 8 9 75.01587 0.00025
72 Torsion 7 6 8 10 -103.01268 0.00026
73 Torsion 7 6 11 18 -37.24820 -0.00039
74 Torsion 7 6 11 19 -157.64565 -0.00064
75 Torsion 8 6 5 15 175.19312 -0.00022
76 Torsion 8 6 5 16 -70.83839 -0.00011
77 Torsion 8 6 11 18 -149.24093 -0.00017
78 Torsion 8 6 11 19 90.36162 -0.00042
79 Torsion 9 8 6 11 -171.55976 -0.00004
80 Torsion 9 8 10 17 -177.98016 0.00003
81 Torsion 10 8 6 11 10.41169 -0.00004
82 Torsion 11 6 5 15 -60.51017 -0.00059
83 Torsion 11 6 5 16 53.45832 -0.00048
84 Torsion 13 4 5 15 47.21486 -0.00042
85 Torsion 13 4 5 16 -67.53573 -0.00035
86 Torsion 14 4 5 15 165.44664 -0.00036
87 Torsion 14 4 5 16 50.69605 -0.00029
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.80718E-06
Largest S eigenvalue : 6.80718E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.81D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 660.5
Time prior to 1st pass: 660.5
Grid integrated density: 78.000109538833
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8318173519 -1.12D+03 3.52D-04 6.04D-03 666.0
Grid integrated density: 78.000109566892
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8328427383 -1.03D-03 3.82D-05 8.61D-05 671.6
Grid integrated density: 78.000109501642
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8328503387 -7.60D-06 2.01D-05 7.97D-05 677.2
Grid integrated density: 78.000109541196
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8328559407 -5.60D-06 8.25D-06 2.03D-05 682.8
Grid integrated density: 78.000109523176
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8328574840 -1.54D-06 3.27D-06 3.26D-06 688.4
Grid integrated density: 78.000109525791
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -551.8328577931 -3.09D-07 8.29D-07 1.72D-07 694.0
Total DFT energy = -551.832857793102
One electron energy = -1879.201791591424
Coulomb energy = 831.489946437654
Exchange-Corr. energy = -71.870031803034
Nuclear repulsion energy = 567.749019163703
Numeric. integr. density = 78.000109525791
Total iterative time = 33.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020187D+01
MO Center= -1.1D+00, 1.2D+00, -6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565211 4 C s 89 0.452888 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138247D+00
MO Center= 8.6D-01, -2.0D+00, -5.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.407610 10 O s 219 0.249881 9 O s
252 0.249228 10 O s 190 0.226083 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099026D+00
MO Center= -1.7D+00, 6.9D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.398497 1 O s 64 0.264303 3 O s
10 0.242179 1 O s 35 0.230681 2 C s
68 0.158251 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055402D+00
MO Center= 2.4D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413022 9 O s 248 -0.306476 10 O s
223 0.297604 9 O s 252 -0.190693 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018890D+00
MO Center= -1.7D+00, 1.1D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.399908 3 O s 6 -0.334402 1 O s
68 0.276254 3 O s 10 -0.212343 1 O s
Vector 15 Occ=2.000000D+00 E=-9.491000D-01
MO Center= 2.2D+00, -1.2D-02, -2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433466 11 N s 151 0.225093 6 C s
281 0.221361 11 N s 273 -0.150592 11 N s
Vector 16 Occ=2.000000D+00 E=-8.209101D-01
MO Center= 1.5D-01, 8.6D-01, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.312341 5 C s 93 0.268871 4 C s
277 -0.174196 11 N s 151 0.150132 6 C s
Vector 17 Occ=2.000000D+00 E=-7.437616D-01
MO Center= 4.5D-01, 1.9D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.298028 6 C s 93 -0.253217 4 C s
277 -0.165134 11 N s 190 0.159336 8 C s
Vector 18 Occ=2.000000D+00 E=-6.726965D-01
MO Center= 9.7D-02, 5.0D-01, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297450 5 C s 93 -0.185008 4 C s
190 -0.181109 8 C s 35 -0.165921 2 C s
Vector 19 Occ=2.000000D+00 E=-6.355097D-01
MO Center= 1.0D+00, -1.7D+00, -4.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.286602 10 O px 190 -0.198072 8 C s
245 0.196143 10 O px 253 0.187444 10 O px
Vector 20 Occ=2.000000D+00 E=-6.091976D-01
MO Center= -1.4D+00, 8.8D-02, 8.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288239 1 O py 35 0.239283 2 C s
4 0.196867 1 O py 12 0.185296 1 O py
Vector 21 Occ=2.000000D+00 E=-5.833376D-01
MO Center= 1.5D+00, -2.4D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.186014 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.365607D-01
MO Center= 6.3D-01, 1.1D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.142245 8 C s 35 0.140804 2 C s
278 -0.140229 11 N px 280 -0.130524 11 N pz
362 -0.129832 18 H s
Vector 23 Occ=2.000000D+00 E=-5.270011D-01
MO Center= 4.8D-01, 1.4D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.181371 11 N px 152 0.173862 6 C px
Vector 24 Occ=2.000000D+00 E=-5.048163D-01
MO Center= 8.1D-02, 1.9D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.172965 4 C s 159 -0.173620 6 C s
124 -0.158980 5 C py
Vector 25 Occ=2.000000D+00 E=-4.906733D-01
MO Center= 1.7D-01, -6.5D-01, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.203104 9 O px 191 -0.158532 8 C px
223 -0.153182 9 O s 224 0.152821 9 O px
Vector 26 Occ=2.000000D+00 E=-4.844165D-01
MO Center= 4.2D-01, -7.4D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.215569 4 C s
Vector 27 Occ=2.000000D+00 E=-4.652880D-01
MO Center= -1.7D-01, -1.1D-01, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.148619 10 O pz 193 0.136876 8 C pz
Vector 28 Occ=2.000000D+00 E=-4.560368D-01
MO Center= -8.2D-01, 7.6D-01, 6.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.165129 3 O s 64 0.159653 3 O s
Vector 29 Occ=2.000000D+00 E=-4.474123D-01
MO Center= -6.9D-01, 1.0D+00, 5.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.186673 3 O s 66 0.176040 3 O py
Vector 30 Occ=2.000000D+00 E=-4.166521D-01
MO Center= 1.5D-01, -5.4D-01, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.180008 10 O py 252 -0.160399 10 O s
Vector 31 Occ=2.000000D+00 E=-4.067185D-01
MO Center= 7.4D-02, 1.3D-01, 3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.178653 6 C pz 176 0.152255 7 H s
Vector 32 Occ=2.000000D+00 E=-4.013548D-01
MO Center= -5.2D-01, 6.5D-01, 6.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.176206 5 C px 7 0.172435 1 O px
94 -0.170416 4 C px 159 0.157621 6 C s
11 0.153725 1 O px
Vector 33 Occ=2.000000D+00 E=-3.930800D-01
MO Center= 4.7D-02, 4.5D-01, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -0.150902 15 H s
Vector 34 Occ=2.000000D+00 E=-3.641225D-01
MO Center= -9.2D-01, 4.3D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.219534 1 O pz 13 0.176465 1 O pz
5 0.152194 1 O pz
Vector 35 Occ=2.000000D+00 E=-3.505142D-01
MO Center= 2.0D-01, -1.7D+00, -3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.286772 10 O pz 222 0.284667 9 O pz
255 -0.261010 10 O pz 226 0.249264 9 O pz
247 -0.195628 10 O pz 218 0.194094 9 O pz
Vector 36 Occ=2.000000D+00 E=-3.293210D-01
MO Center= 1.2D+00, -5.4D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.239368 11 N py 283 0.236141 11 N py
221 0.211956 9 O py 225 0.198772 9 O py
275 0.165639 11 N py
Vector 37 Occ=2.000000D+00 E=-3.192645D-01
MO Center= -1.7D+00, 8.6D-01, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.272192 3 O px 7 0.265416 1 O px
11 0.253693 1 O px 69 -0.235902 3 O px
61 -0.186107 3 O px 3 0.181931 1 O px
9 0.157982 1 O pz
Vector 38 Occ=2.000000D+00 E=-2.988491D-01
MO Center= 6.1D-01, -8.2D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.275787 9 O py 225 0.263851 9 O py
279 -0.208253 11 N py 283 -0.202955 11 N py
217 0.191670 9 O py
Vector 39 Occ=2.000000D+00 E=-2.765353D-01
MO Center= -1.6D+00, 1.8D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.402339 4 C s 67 -0.314819 3 O pz
71 -0.287561 3 O pz 159 -0.273283 6 C s
63 -0.218010 3 O pz 66 0.198005 3 O py
43 -0.195495 2 C s 70 0.175506 3 O py
Vector 40 Occ=0.000000D+00 E=-4.491183D-02
MO Center= 1.8D+00, -8.8D-02, -3.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.730644 7 H s 159 -0.664514 6 C s
43 -0.625197 2 C s 130 -0.574700 5 C s
364 0.563626 18 H s 344 0.509854 16 H s
281 -0.466002 11 N s 162 -0.433412 6 C pz
198 -0.379716 8 C s 374 0.376846 19 H s
Vector 41 Occ=0.000000D+00 E=-2.599917D-02
MO Center= 1.6D+00, -4.7D-01, -8.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.507273 6 C s 160 1.158217 6 C px
101 -0.990782 4 C s 374 -0.874050 19 H s
43 0.804085 2 C s 285 -0.790433 11 N s
130 0.729324 5 C s 162 -0.718840 6 C pz
344 -0.658156 16 H s 364 -0.575156 18 H s
Vector 42 Occ=0.000000D+00 E=-1.386799D-02
MO Center= 3.5D-01, 1.0D+00, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.587772 4 C s 344 -1.515300 16 H s
159 -1.328978 6 C s 314 -0.962300 13 H s
364 0.838735 18 H s 133 -0.703698 5 C pz
178 0.656543 7 H s 324 -0.514650 14 H s
43 -0.482239 2 C s 97 0.419998 4 C s
Vector 43 Occ=0.000000D+00 E= 2.137255D-04
MO Center= 1.3D+00, 6.4D-01, -9.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.554461 7 H s 374 -1.482290 19 H s
198 -1.052738 8 C s 314 1.047626 13 H s
43 -0.903182 2 C s 364 0.851769 18 H s
159 -0.749285 6 C s 334 0.697665 15 H s
162 -0.641666 6 C pz 103 -0.514321 4 C py
Vector 44 Occ=0.000000D+00 E= 3.497671D-03
MO Center= 1.5D+00, -2.2D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.908909 8 C s 130 -2.207631 5 C s
159 -2.203627 6 C s 334 1.864562 15 H s
178 -1.674535 7 H s 101 1.563253 4 C s
354 -1.390044 17 H s 162 1.332085 6 C pz
324 -1.317744 14 H s 103 -1.166368 4 C py
Vector 45 Occ=0.000000D+00 E= 6.372220D-03
MO Center= -1.2D+00, 1.3D+00, 5.2D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.958595 4 C s 344 -1.285959 16 H s
131 1.221370 5 C px 198 1.087253 8 C s
159 -0.886304 6 C s 314 -0.816060 13 H s
43 0.767681 2 C s 178 -0.758448 7 H s
102 0.741223 4 C px 334 -0.732323 15 H s
Vector 46 Occ=0.000000D+00 E= 2.786038D-02
MO Center= 1.1D+00, 3.5D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.233610 4 C s 159 -5.960167 6 C s
198 4.673183 8 C s 130 -3.897611 5 C s
314 -2.883186 13 H s 344 2.585949 16 H s
160 2.435031 6 C px 178 2.379342 7 H s
354 -1.809274 17 H s 103 1.278363 4 C py
Vector 47 Occ=0.000000D+00 E= 2.836713D-02
MO Center= 4.7D-01, 3.0D-01, -7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.865352 4 C s 159 -3.819676 6 C s
324 -3.318749 14 H s 334 1.835001 15 H s
103 -1.819918 4 C py 364 -1.729351 18 H s
43 -1.584773 2 C s 354 1.472765 17 H s
160 1.415519 6 C px 314 1.417032 13 H s
Vector 48 Occ=0.000000D+00 E= 3.746995D-02
MO Center= -1.8D-01, 1.4D-01, -3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.314404 2 C s 344 3.747416 16 H s
101 -3.329971 4 C s 130 -3.113644 5 C s
374 -2.573271 19 H s 334 -2.362954 15 H s
304 -2.347216 12 H s 133 2.133882 5 C pz
104 -1.794901 4 C pz 160 1.592057 6 C px
Vector 49 Occ=0.000000D+00 E= 4.200219D-02
MO Center= 4.4D-01, 5.5D-01, -4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.061073 15 H s 178 -4.582733 7 H s
314 -4.381647 13 H s 103 4.062225 4 C py
324 3.746822 14 H s 162 3.280794 6 C pz
132 -3.131387 5 C py 43 2.883561 2 C s
133 -2.674722 5 C pz 101 -2.540954 4 C s
Vector 50 Occ=0.000000D+00 E= 5.165425D-02
MO Center= 2.2D-01, 2.0D-02, 4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.699798 8 C s 161 4.464945 6 C py
130 -3.380716 5 C s 285 -3.123765 11 N s
101 -2.963159 4 C s 160 2.666348 6 C px
200 2.629140 8 C py 344 -2.636012 16 H s
131 -2.161068 5 C px 364 -2.082923 18 H s
Vector 51 Occ=0.000000D+00 E= 6.436937D-02
MO Center= 5.4D-01, 4.2D-01, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.698279 2 C s 285 -5.122926 11 N s
159 4.361966 6 C s 160 4.162757 6 C px
101 -3.850284 4 C s 344 -3.732614 16 H s
131 3.142724 5 C px 46 -2.794019 2 C pz
102 2.648591 4 C px 324 2.123983 14 H s
Vector 52 Occ=0.000000D+00 E= 7.353589D-02
MO Center= -1.2D-01, -1.9D-01, -9.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.413099 2 C s 324 5.071403 14 H s
101 -5.027043 4 C s 314 -3.885642 13 H s
103 3.436920 4 C py 344 -2.380177 16 H s
334 2.034557 15 H s 364 -2.034889 18 H s
304 -1.822641 12 H s 162 -1.792731 6 C pz
Vector 53 Occ=0.000000D+00 E= 7.760793D-02
MO Center= 6.1D-01, 2.9D-01, -2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.346066 11 N s 101 -4.229192 4 C s
160 -4.113553 6 C px 130 -3.895015 5 C s
374 3.402204 19 H s 178 2.903890 7 H s
43 2.390768 2 C s 344 -2.106376 16 H s
159 -1.921599 6 C s 304 -1.697098 12 H s
Vector 54 Occ=0.000000D+00 E= 8.572574D-02
MO Center= 3.6D-02, -1.8D-01, -2.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.932326 4 C s 198 -10.404783 8 C s
43 -9.408181 2 C s 160 -6.641440 6 C px
159 -5.533801 6 C s 285 5.109140 11 N s
161 -4.463627 6 C py 130 4.221500 5 C s
200 -4.223305 8 C py 131 4.193006 5 C px
Vector 55 Occ=0.000000D+00 E= 8.890956D-02
MO Center= 3.1D-01, 7.2D-01, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.421830 4 C s 161 -4.801693 6 C py
159 -3.774131 6 C s 43 -3.579238 2 C s
198 -3.431741 8 C s 104 2.952329 4 C pz
160 2.468800 6 C px 102 1.790212 4 C px
103 -1.665769 4 C py 130 1.633210 5 C s
Vector 56 Occ=0.000000D+00 E= 9.462262D-02
MO Center= 2.5D-01, 4.6D-01, 1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.496246 6 C px 198 2.017777 8 C s
131 -1.836074 5 C px 46 1.808183 2 C pz
334 1.740761 15 H s 364 -1.637329 18 H s
103 -1.597613 4 C py 201 1.533417 8 C pz
162 -1.482018 6 C pz 286 1.481554 11 N px
Vector 57 Occ=0.000000D+00 E= 9.864775D-02
MO Center= 1.0D-01, -1.6D-02, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.299313 8 C s 43 8.309972 2 C s
159 -6.596817 6 C s 101 6.299468 4 C s
130 -6.080257 5 C s 131 3.239775 5 C px
200 2.941686 8 C py 344 -2.759877 16 H s
161 2.606212 6 C py 104 -2.316692 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.021904D-01
MO Center= 1.0D-01, -4.0D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.742542 4 C s 159 -12.401777 6 C s
198 11.219577 8 C s 130 -7.646826 5 C s
43 -6.342431 2 C s 162 5.083597 6 C pz
285 4.438801 11 N s 131 3.670816 5 C px
199 3.656184 8 C px 178 -3.212934 7 H s
Vector 59 Occ=0.000000D+00 E= 1.035310D-01
MO Center= 1.5D-01, 9.0D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.307685 4 C s 130 6.384892 5 C s
131 4.433792 5 C px 334 -4.345071 15 H s
344 -3.186004 16 H s 161 -2.735646 6 C py
46 2.316546 2 C pz 199 -2.317931 8 C px
304 -2.260163 12 H s 198 -2.120157 8 C s
Vector 60 Occ=0.000000D+00 E= 1.124093D-01
MO Center= 3.8D-01, 3.8D-01, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.095572 4 C s 159 -16.116678 6 C s
43 -11.342882 2 C s 130 -6.447493 5 C s
178 6.140943 7 H s 198 5.960110 8 C s
131 3.393159 5 C px 199 3.404834 8 C px
344 -2.896675 16 H s 46 2.570185 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.203951D-01
MO Center= -1.2D-01, 5.2D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.282567 8 C s 161 6.549092 6 C py
133 -5.663936 5 C pz 130 -5.600085 5 C s
103 -5.465560 4 C py 314 4.531144 13 H s
104 4.343227 4 C pz 159 -3.830493 6 C s
132 3.699665 5 C py 43 -3.256904 2 C s
Vector 62 Occ=0.000000D+00 E= 1.246843D-01
MO Center= -1.6D-01, 6.1D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.082317 6 C s 101 13.379604 4 C s
131 8.754706 5 C px 130 -7.747226 5 C s
162 3.826469 6 C pz 285 3.695753 11 N s
314 3.279201 13 H s 178 -3.216618 7 H s
198 3.179903 8 C s 200 3.175325 8 C py
Vector 63 Occ=0.000000D+00 E= 1.315549D-01
MO Center= 5.7D-01, -4.7D-02, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.600356 8 C s 159 -13.447139 6 C s
130 -11.773864 5 C s 43 -9.995415 2 C s
161 7.909212 6 C py 101 7.445528 4 C s
334 -6.467064 15 H s 178 6.367119 7 H s
132 5.314244 5 C py 162 -4.948786 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.342549D-01
MO Center= -2.2D-01, 6.0D-01, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.253749 4 C s 159 -9.986218 6 C s
103 -7.633327 4 C py 324 -7.370198 14 H s
314 5.323097 13 H s 198 4.960905 8 C s
131 4.775841 5 C px 102 3.643966 4 C px
130 -3.464955 5 C s 45 2.965767 2 C py
Vector 65 Occ=0.000000D+00 E= 1.391799D-01
MO Center= 7.9D-01, -1.0D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.362327 6 C s 130 8.279706 5 C s
198 -8.150259 8 C s 160 6.572355 6 C px
161 -5.915674 6 C py 285 -5.594580 11 N s
102 -4.813711 4 C px 133 4.781932 5 C pz
344 4.364521 16 H s 101 -4.123867 4 C s
Vector 66 Occ=0.000000D+00 E= 1.420924D-01
MO Center= -7.5D-03, 3.8D-01, -6.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.897748 6 C s 101 15.937620 4 C s
130 -9.373568 5 C s 178 6.815797 7 H s
344 6.741883 16 H s 324 -6.489488 14 H s
133 5.767576 5 C pz 198 5.177649 8 C s
131 4.106406 5 C px 285 3.900309 11 N s
Vector 67 Occ=0.000000D+00 E= 1.432871D-01
MO Center= 6.5D-01, 1.0D-01, 5.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.706862 4 C s 43 -19.322703 2 C s
159 -13.811196 6 C s 198 11.214620 8 C s
104 6.152918 4 C pz 46 5.943223 2 C pz
162 5.744043 6 C pz 178 -4.950028 7 H s
161 4.150150 6 C py 160 3.037696 6 C px
Vector 68 Occ=0.000000D+00 E= 1.459570D-01
MO Center= -3.2D-01, 5.3D-01, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -12.246393 5 C s 198 11.587821 8 C s
43 11.304471 2 C s 159 -8.365690 6 C s
199 6.777364 8 C px 162 6.031668 6 C pz
133 -5.501284 5 C pz 102 4.746136 4 C px
161 4.572155 6 C py 314 -4.529044 13 H s
Vector 69 Occ=0.000000D+00 E= 1.542501D-01
MO Center= 3.3D-02, 4.8D-01, 5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.290402 5 C s 159 12.272195 6 C s
198 -10.393557 8 C s 43 -9.098696 2 C s
102 -7.917039 4 C px 161 -5.012872 6 C py
324 -4.379067 14 H s 101 -4.102394 4 C s
45 3.610557 2 C py 14 3.588146 1 O s
Vector 70 Occ=0.000000D+00 E= 1.582795D-01
MO Center= 5.1D-01, 7.4D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.979493 5 C s 43 -10.465071 2 C s
198 -8.178437 8 C s 334 -8.130504 15 H s
159 7.774593 6 C s 103 -6.335054 4 C py
132 5.666944 5 C py 324 -4.974442 14 H s
133 4.776597 5 C pz 160 -4.788599 6 C px
Vector 71 Occ=0.000000D+00 E= 1.597487D-01
MO Center= -6.3D-03, 7.7D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.789073 2 C s 198 -11.829752 8 C s
102 9.565783 4 C px 161 -8.843442 6 C py
131 6.488072 5 C px 314 5.769696 13 H s
46 -5.719131 2 C pz 104 -5.456925 4 C pz
159 -5.155872 6 C s 103 -4.234284 4 C py
Vector 72 Occ=0.000000D+00 E= 1.665394D-01
MO Center= 8.3D-01, 4.3D-01, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.768011 2 C s 101 -20.157548 4 C s
132 9.113018 5 C py 104 -8.231569 4 C pz
130 -6.971316 5 C s 159 6.655732 6 C s
198 6.276874 8 C s 334 -5.815106 15 H s
162 -4.731565 6 C pz 46 -4.383436 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.808356D-01
MO Center= 8.0D-01, -3.4D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -14.956032 8 C s 101 14.147861 4 C s
161 -7.048858 6 C py 285 7.014436 11 N s
159 -6.149145 6 C s 43 -5.799266 2 C s
131 5.502569 5 C px 162 4.765721 6 C pz
132 -4.729515 5 C py 130 4.387993 5 C s
Vector 74 Occ=0.000000D+00 E= 1.914808D-01
MO Center= 4.1D-01, 1.1D+00, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.227148 4 C s 159 -26.397642 6 C s
131 16.589435 5 C px 102 10.635469 4 C px
130 -9.658922 5 C s 132 -7.012678 5 C py
103 4.771530 4 C py 43 4.627627 2 C s
198 4.324155 8 C s 324 3.441449 14 H s
Vector 75 Occ=0.000000D+00 E= 1.990017D-01
MO Center= -1.2D-01, 2.4D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.110940 8 C s 101 19.815179 4 C s
43 -16.541159 2 C s 159 -12.293919 6 C s
104 9.214287 4 C pz 161 8.734893 6 C py
130 -7.293548 5 C s 162 6.509570 6 C pz
133 -5.691247 5 C pz 178 -5.477018 7 H s
Vector 76 Occ=0.000000D+00 E= 2.095072D-01
MO Center= 8.6D-02, 3.8D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.326533 4 C s 133 9.853531 5 C pz
161 -8.967242 6 C py 159 -5.889882 6 C s
344 5.820484 16 H s 131 5.695028 5 C px
334 -4.759809 15 H s 102 3.645828 4 C px
198 -3.624346 8 C s 199 -3.238664 8 C px
Vector 77 Occ=0.000000D+00 E= 2.140081D-01
MO Center= 7.3D-01, 2.2D-02, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.276073 4 C s 198 24.707883 8 C s
43 -20.048956 2 C s 159 -18.255087 6 C s
161 10.399961 6 C py 162 8.993313 6 C pz
130 -7.515163 5 C s 131 6.759201 5 C px
199 5.264624 8 C px 178 -4.878949 7 H s
Vector 78 Occ=0.000000D+00 E= 2.150376D-01
MO Center= 4.4D-01, -2.6D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.182954 4 C s 159 -9.623993 6 C s
131 8.624523 5 C px 160 6.265989 6 C px
132 -5.696539 5 C py 285 -5.681388 11 N s
102 4.837374 4 C px 161 -4.629653 6 C py
133 3.726023 5 C pz 162 3.565057 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.199381D-01
MO Center= -2.0D-01, -2.3D-01, 7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.259795 4 C s 43 23.823189 2 C s
130 -16.071166 5 C s 198 15.170196 8 C s
161 9.589322 6 C py 104 -8.231273 4 C pz
132 6.136391 5 C py 46 -6.102699 2 C pz
162 -5.222534 6 C pz 200 3.828082 8 C py
Vector 80 Occ=0.000000D+00 E= 2.322506D-01
MO Center= 5.1D-01, -2.6D-02, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.963984 8 C s 130 -18.879121 5 C s
43 17.117741 2 C s 159 -13.678373 6 C s
161 9.973990 6 C py 131 7.014566 5 C px
102 6.641026 4 C px 344 -5.228251 16 H s
104 -4.902922 4 C pz 285 -4.762484 11 N s
Vector 81 Occ=0.000000D+00 E= 2.385069D-01
MO Center= 6.3D-01, -3.1D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.710148 6 C pz 198 8.189039 8 C s
178 -8.146646 7 H s 133 -6.710197 5 C pz
104 4.520409 4 C pz 131 -4.332253 5 C px
126 -3.590416 5 C s 161 3.580612 6 C py
103 3.350835 4 C py 97 3.135854 4 C s
Vector 82 Occ=0.000000D+00 E= 2.440249D-01
MO Center= 1.2D-01, 3.3D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.890922 2 C s 130 -12.002718 5 C s
102 9.995037 4 C px 131 9.735806 5 C px
159 -9.131588 6 C s 160 8.273027 6 C px
46 -6.714200 2 C pz 104 -5.281485 4 C pz
44 4.274201 2 C px 344 -4.159457 16 H s
Vector 83 Occ=0.000000D+00 E= 2.540369D-01
MO Center= -6.2D-01, 3.8D-01, 5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.827789 4 C s 43 20.026072 2 C s
159 12.583199 6 C s 103 8.123837 4 C py
285 -5.479138 11 N s 160 5.414058 6 C px
133 -5.058779 5 C pz 314 -5.059541 13 H s
131 -4.275976 5 C px 104 -4.116777 4 C pz
Vector 84 Occ=0.000000D+00 E= 2.657090D-01
MO Center= 6.2D-02, -3.9D-01, 6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.106351 2 C s 101 -11.874994 4 C s
104 -6.194251 4 C pz 324 -6.072544 14 H s
126 -5.593723 5 C s 103 -5.522251 4 C py
130 -5.351437 5 C s 178 -5.090851 7 H s
46 -4.479426 2 C pz 198 4.431309 8 C s
Vector 85 Occ=0.000000D+00 E= 2.690969D-01
MO Center= -5.2D-01, -3.6D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.990177 8 C s 130 -9.746487 5 C s
43 9.474288 2 C s 159 -8.037865 6 C s
160 8.010929 6 C px 200 4.926160 8 C py
101 4.801035 4 C s 162 -4.496031 6 C pz
72 -4.051557 3 O s 304 -4.019919 12 H s
Vector 86 Occ=0.000000D+00 E= 2.722557D-01
MO Center= 2.0D-01, -6.5D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.974792 8 C s 159 -26.754175 6 C s
130 -23.828150 5 C s 101 18.438774 4 C s
285 12.100252 11 N s 161 10.047730 6 C py
43 -5.650317 2 C s 200 5.530016 8 C py
227 -5.187241 9 O s 199 4.910649 8 C px
Vector 87 Occ=0.000000D+00 E= 2.765299D-01
MO Center= 4.7D-01, -3.4D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.891870 6 C s 101 -19.293731 4 C s
130 17.093350 5 C s 285 -14.343524 11 N s
160 13.296992 6 C px 198 -9.331767 8 C s
131 -9.013857 5 C px 199 -5.315924 8 C px
102 -5.236022 4 C px 161 -4.115780 6 C py
Vector 88 Occ=0.000000D+00 E= 2.846036D-01
MO Center= -3.9D-01, -1.7D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.899423 4 C s 159 -23.357328 6 C s
198 11.406046 8 C s 131 10.865591 5 C px
130 -10.416512 5 C s 132 -7.466523 5 C py
162 7.284704 6 C pz 43 -6.898104 2 C s
102 6.527426 4 C px 200 4.341825 8 C py
Vector 89 Occ=0.000000D+00 E= 2.905270D-01
MO Center= -1.7D-01, -2.2D+00, -7.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.564204 11 N s 198 -6.921417 8 C s
200 -5.154768 8 C py 160 -4.412976 6 C px
159 -4.069291 6 C s 162 3.559721 6 C pz
161 -2.945524 6 C py 132 -2.908034 5 C py
131 2.843863 5 C px 199 -2.733330 8 C px
Vector 90 Occ=0.000000D+00 E= 2.923121D-01
MO Center= 4.0D-01, -7.3D-01, -7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.992370 6 C px 103 -6.092679 4 C py
198 6.030769 8 C s 162 -5.862219 6 C pz
131 -5.659069 5 C px 101 4.326319 4 C s
201 3.823970 8 C pz 159 -3.647605 6 C s
323 -3.153446 14 H s 363 -3.052783 18 H s
Vector 91 Occ=0.000000D+00 E= 2.966987D-01
MO Center= -5.5D-01, -2.9D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.609173 8 C s 101 12.465553 4 C s
159 -12.251313 6 C s 43 -8.051399 2 C s
130 -8.091570 5 C s 160 6.277103 6 C px
200 4.455274 8 C py 161 3.978837 6 C py
304 3.728248 12 H s 132 3.468926 5 C py
Vector 92 Occ=0.000000D+00 E= 3.035826D-01
MO Center= -4.9D-01, 1.2D-01, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.245663 8 C s 43 -10.540404 2 C s
161 9.451395 6 C py 103 6.735381 4 C py
160 -4.453475 6 C px 303 4.451038 12 H s
285 4.352888 11 N s 314 -4.307657 13 H s
130 -4.269767 5 C s 39 4.156036 2 C s
Vector 93 Occ=0.000000D+00 E= 3.063291D-01
MO Center= -6.2D-01, 4.9D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.265718 4 C s 159 -36.401261 6 C s
43 -28.071356 2 C s 198 14.649727 8 C s
285 11.844853 11 N s 130 -11.304580 5 C s
162 9.227597 6 C pz 104 7.646353 4 C pz
46 6.970367 2 C pz 131 6.920461 5 C px
Vector 94 Occ=0.000000D+00 E= 3.179788D-01
MO Center= -1.1D+00, 6.7D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.278078 4 C s 159 -23.596593 6 C s
198 14.358997 8 C s 43 -13.288485 2 C s
131 8.586662 5 C px 102 6.325078 4 C px
162 5.864673 6 C pz 132 -5.352976 5 C py
104 4.883469 4 C pz 161 4.887793 6 C py
Vector 95 Occ=0.000000D+00 E= 3.298555D-01
MO Center= -1.1D+00, 2.7D-01, 8.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.578113 4 C s 159 -14.338973 6 C s
103 -8.313173 4 C py 131 6.919982 5 C px
160 -6.635082 6 C px 43 -5.721809 2 C s
178 5.649545 7 H s 314 4.718450 13 H s
102 4.274141 4 C px 303 4.240953 12 H s
Vector 96 Occ=0.000000D+00 E= 3.335183D-01
MO Center= -7.0D-01, -2.7D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.560577 4 C s 198 10.067959 8 C s
43 -9.965837 2 C s 256 -6.362621 10 O s
159 -6.252282 6 C s 160 5.260891 6 C px
353 3.460446 17 H s 323 -3.361037 14 H s
285 -3.286566 11 N s 45 2.547571 2 C py
Vector 97 Occ=0.000000D+00 E= 3.405121D-01
MO Center= -6.4D-01, 6.3D-01, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.556808 5 C s 43 11.401944 2 C s
159 -9.760787 6 C s 198 7.045832 8 C s
72 -5.756539 3 O s 285 5.417341 11 N s
102 5.375656 4 C px 103 4.825068 4 C py
46 -4.104403 2 C pz 131 3.838917 5 C px
Vector 98 Occ=0.000000D+00 E= 3.468759D-01
MO Center= 5.4D-01, -3.1D-01, -2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.826245 11 N s 160 -7.124039 6 C px
373 -4.986984 19 H s 303 4.947524 12 H s
14 -4.913317 1 O s 43 -4.161028 2 C s
227 -4.116403 9 O s 199 -3.603987 8 C px
363 -3.499586 18 H s 353 -3.334836 17 H s
Vector 99 Occ=0.000000D+00 E= 3.518194D-01
MO Center= -6.5D-01, 3.7D-01, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.048596 6 C s 130 29.508822 5 C s
43 -14.500334 2 C s 101 -12.154005 4 C s
198 -11.680559 8 C s 285 -11.300447 11 N s
102 -9.832449 4 C px 178 -6.806000 7 H s
160 -6.391349 6 C px 46 5.447979 2 C pz
Vector 100 Occ=0.000000D+00 E= 3.646275D-01
MO Center= -6.2D-01, -3.6D-02, -8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.590499 4 C s 43 -17.297769 2 C s
130 13.546626 5 C s 103 -5.483287 4 C py
104 5.392767 4 C pz 198 -5.202705 8 C s
324 -4.746589 14 H s 323 -4.616999 14 H s
162 4.382619 6 C pz 46 4.303131 2 C pz
Vector 101 Occ=0.000000D+00 E= 3.700977D-01
MO Center= 1.3D-01, -6.0D-01, -5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.705457 4 C s 198 -20.651864 8 C s
43 -17.563149 2 C s 130 14.251418 5 C s
256 12.386703 10 O s 132 -8.682003 5 C py
159 -8.605366 6 C s 104 7.775965 4 C pz
285 7.215476 11 N s 353 -7.216874 17 H s
Vector 102 Occ=0.000000D+00 E= 3.837141D-01
MO Center= -5.6D-01, 6.8D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.240845 6 C s 101 -10.600939 4 C s
43 8.323940 2 C s 132 7.881928 5 C py
130 5.768375 5 C s 161 -5.460964 6 C py
334 -5.401618 15 H s 133 5.052124 5 C pz
198 -5.018684 8 C s 162 -4.745216 6 C pz
Vector 103 Occ=0.000000D+00 E= 3.939955D-01
MO Center= -1.2D-01, 2.4D-02, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.014953 4 C s 159 -17.009466 6 C s
43 -16.207338 2 C s 14 7.977198 1 O s
285 7.974635 11 N s 131 7.427736 5 C px
303 -5.755999 12 H s 198 -5.654738 8 C s
102 5.287128 4 C px 39 -4.713312 2 C s
Vector 104 Occ=0.000000D+00 E= 4.022225D-01
MO Center= -2.6D-02, -2.8D-01, 7.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.685267 2 C s 14 -11.389044 1 O s
102 7.622092 4 C px 256 -7.340051 10 O s
131 7.288022 5 C px 159 -6.653989 6 C s
101 6.561126 4 C s 303 6.336778 12 H s
199 4.627319 8 C px 130 -4.375931 5 C s
Vector 105 Occ=0.000000D+00 E= 4.117680D-01
MO Center= 1.4D-01, -6.1D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.284437 2 C s 285 -13.415826 11 N s
160 8.574174 6 C px 14 -8.080093 1 O s
199 -7.671792 8 C px 104 -6.443527 4 C pz
131 6.443186 5 C px 256 5.983113 10 O s
227 -5.328102 9 O s 161 -5.128439 6 C py
Vector 106 Occ=0.000000D+00 E= 4.225202D-01
MO Center= -5.3D-01, 5.7D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.382227 2 C s 103 8.838413 4 C py
39 8.673004 2 C s 14 -7.534428 1 O s
72 -6.572136 3 O s 132 -5.417921 5 C py
314 -5.123528 13 H s 227 5.040230 9 O s
130 -4.995778 5 C s 46 -4.855943 2 C pz
Vector 107 Occ=0.000000D+00 E= 4.327829D-01
MO Center= -3.0D-01, 5.5D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.297161 4 C s 159 -20.686436 6 C s
285 9.324325 11 N s 131 8.644750 5 C px
97 7.699713 4 C s 130 -5.407103 5 C s
227 4.434766 9 O s 313 -4.343287 13 H s
43 -4.308171 2 C s 132 -4.164831 5 C py
Vector 108 Occ=0.000000D+00 E= 4.439382D-01
MO Center= 4.3D-02, 6.6D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.518869 8 C s 14 7.355221 1 O s
126 6.831227 5 C s 155 4.690743 6 C s
161 4.401265 6 C py 200 4.285981 8 C py
130 -3.582289 5 C s 45 3.527126 2 C py
43 -3.271890 2 C s 133 -3.275592 5 C pz
Vector 109 Occ=0.000000D+00 E= 4.648799D-01
MO Center= 8.6D-01, -1.4D-01, -2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.328620 8 C s 101 -13.073722 4 C s
161 12.246912 6 C py 130 -11.083088 5 C s
133 -8.269729 5 C pz 155 6.886997 6 C s
256 -6.259930 10 O s 43 4.795488 2 C s
199 4.773527 8 C px 344 -4.292183 16 H s
Vector 110 Occ=0.000000D+00 E= 4.696520D-01
MO Center= -6.6D-01, 6.4D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.943452 8 C s 101 11.168002 4 C s
103 -7.998404 4 C py 227 6.438186 9 O s
161 -6.273149 6 C py 72 -5.909955 3 O s
159 -5.023219 6 C s 133 4.629135 5 C pz
324 -4.652046 14 H s 130 4.551286 5 C s
Vector 111 Occ=0.000000D+00 E= 4.779846D-01
MO Center= -8.4D-01, 6.9D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.283877 2 C s 14 -11.017201 1 O s
39 10.261974 2 C s 159 -8.222417 6 C s
101 7.496756 4 C s 72 -7.282658 3 O s
102 6.153093 4 C px 130 -5.583000 5 C s
131 5.572411 5 C px 97 5.295649 4 C s
Vector 112 Occ=0.000000D+00 E= 4.840372D-01
MO Center= 4.5D-01, 2.8D-01, -3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.356119 4 C s 43 -8.582620 2 C s
155 8.257573 6 C s 285 -5.742713 11 N s
159 -5.259667 6 C s 97 5.164999 4 C s
133 5.084949 5 C pz 162 4.146945 6 C pz
130 3.881590 5 C s 126 -3.773810 5 C s
Vector 113 Occ=0.000000D+00 E= 4.932973D-01
MO Center= 7.1D-01, 1.7D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.924272 8 C s 126 7.795021 5 C s
155 -6.164446 6 C s 130 -5.821451 5 C s
43 4.673397 2 C s 353 4.464453 17 H s
227 -4.127291 9 O s 256 -3.740912 10 O s
194 3.031091 8 C s 14 -2.856246 1 O s
Vector 114 Occ=0.000000D+00 E= 5.143866D-01
MO Center= 6.5D-02, 1.9D-01, -1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.876416 8 C s 130 -9.793071 5 C s
126 -9.055944 5 C s 155 8.726296 6 C s
194 7.523331 8 C s 159 -7.028835 6 C s
227 -6.322352 9 O s 43 4.857081 2 C s
161 4.445428 6 C py 200 4.266412 8 C py
center of mass
--------------
x = -0.12538782 y = -0.09742030 z = 0.12250255
moments of inertia (a.u.)
------------------
1460.116255844826 527.108495769432 426.027396545399
527.108495769432 1585.008853340837 -305.594483969037
426.027396545399 -305.594483969037 2291.284129947328
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.181926 2.848295 2.848295 -3.514664
1 0 1 0 0.376583 2.019446 2.019446 -3.662308
1 0 0 1 -1.302580 -3.325269 -3.325269 5.347958
2 2 0 0 -41.506222 -351.886814 -351.886814 662.267406
2 1 1 0 3.944059 135.613587 135.613587 -267.283114
2 1 0 1 4.404263 110.803541 110.803541 -217.202820
2 0 2 0 -53.514464 -311.069536 -311.069536 568.624607
2 0 1 1 -6.300656 -74.895568 -74.895568 143.490480
2 0 0 2 -47.031822 -126.417397 -126.417397 205.802972
Line search:
step= 1.00 grad=-4.1D-04 hess= 9.6D-05 energy= -551.832858 mode=downhill
new step= 2.12 predicted energy= -551.832978
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.92762496 -0.04100930 1.31749262
2 C 6.0000 -1.61133592 1.17703815 0.83812574
3 O 8.0000 -1.71065546 2.16344384 1.52640139
4 C 6.0000 -1.10931282 1.21017598 -0.60128222
5 C 6.0000 0.42263531 1.08365541 -0.71889895
6 C 6.0000 1.12234458 -0.09874986 -0.01592648
7 H 1.0000 0.99103822 -0.01980795 1.06725203
8 C 6.0000 0.55849210 -1.48266572 -0.39263085
9 O 8.0000 -0.62553348 -1.74155952 -0.40519878
10 O 8.0000 1.47083621 -2.39697893 -0.69228950
11 N 7.0000 2.57684757 -0.10792808 -0.27146720
12 H 1.0000 -1.66112931 -0.73696347 0.68408650
13 H 1.0000 -1.38397523 2.19341779 -0.98885782
14 H 1.0000 -1.60785914 0.46045149 -1.21086478
15 H 1.0000 0.87604544 1.99428313 -0.31707441
16 H 1.0000 0.69207356 1.04402889 -1.78053388
17 H 1.0000 2.33502772 -1.92783079 -0.59363406
18 H 1.0000 3.07911732 0.44410206 0.40901246
19 H 1.0000 2.79212805 0.27868327 -1.18257052
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 567.2321920342
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.5838320659 -3.4340849805 5.3179051262
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.82735E-06
Largest S eigenvalue : 6.82735E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.83D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 694.2
Time prior to 1st pass: 694.2
Grid integrated density: 78.000114329942
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8316656581 -1.12D+03 4.01D-04 7.60D-03 699.8
Grid integrated density: 78.000114359015
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8329580949 -1.29D-03 4.27D-05 1.07D-04 705.4
Grid integrated density: 78.000114306544
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8329679385 -9.84D-06 2.22D-05 9.54D-05 711.0
Grid integrated density: 78.000114337075
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8329743847 -6.45D-06 9.51D-06 2.77D-05 716.6
Grid integrated density: 78.000114319888
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8329765281 -2.14D-06 3.69D-06 3.96D-06 722.2
Grid integrated density: 78.000114324365
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -551.8329769104 -3.82D-07 8.79D-07 1.84D-07 727.8
Total DFT energy = -551.832976910423
One electron energy = -1878.172007486459
Coulomb energy = 830.969963584533
Exchange-Corr. energy = -71.863125042684
Nuclear repulsion energy = 567.232192034186
Numeric. integr. density = 78.000114324365
Total iterative time = 33.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020254D+01
MO Center= -1.1D+00, 1.2D+00, -6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565213 4 C s 89 0.452891 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138092D+00
MO Center= 8.6D-01, -2.0D+00, -5.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.407407 10 O s 219 0.250301 9 O s
252 0.249219 10 O s 190 0.226297 8 C s
Vector 12 Occ=2.000000D+00 E=-1.098391D+00
MO Center= -1.7D+00, 6.8D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.403561 1 O s 64 0.258487 3 O s
10 0.245638 1 O s 35 0.229250 2 C s
68 0.154616 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055095D+00
MO Center= 2.4D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.412863 9 O s 248 -0.307193 10 O s
223 0.297745 9 O s 252 -0.191179 10 O s
Vector 14 Occ=2.000000D+00 E=-1.017826D+00
MO Center= -1.7D+00, 1.2D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404681 3 O s 6 -0.328593 1 O s
68 0.279227 3 O s 10 -0.208827 1 O s
Vector 15 Occ=2.000000D+00 E=-9.488802D-01
MO Center= 2.2D+00, -5.8D-03, -2.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433519 11 N s 151 0.224442 6 C s
281 0.221303 11 N s 273 -0.150613 11 N s
Vector 16 Occ=2.000000D+00 E=-8.208986D-01
MO Center= 1.5D-01, 8.5D-01, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.312510 5 C s 93 0.268484 4 C s
277 -0.174560 11 N s 151 0.150618 6 C s
Vector 17 Occ=2.000000D+00 E=-7.437843D-01
MO Center= 4.4D-01, 1.9D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.298468 6 C s 93 -0.254680 4 C s
277 -0.164561 11 N s 190 0.158032 8 C s
Vector 18 Occ=2.000000D+00 E=-6.729896D-01
MO Center= 1.0D-01, 5.1D-01, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298054 5 C s 93 -0.182823 4 C s
190 -0.179517 8 C s 35 -0.166942 2 C s
Vector 19 Occ=2.000000D+00 E=-6.344023D-01
MO Center= 1.0D+00, -1.7D+00, -4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.284603 10 O px 190 -0.199811 8 C s
245 0.194753 10 O px 253 0.186736 10 O px
Vector 20 Occ=2.000000D+00 E=-6.101360D-01
MO Center= -1.4D+00, 6.9D-02, 8.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.286896 1 O py 35 0.237457 2 C s
4 0.195972 1 O py 12 0.183902 1 O py
Vector 21 Occ=2.000000D+00 E=-5.825871D-01
MO Center= 1.5D+00, -2.4D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.185232 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.372248D-01
MO Center= 6.1D-01, 1.5D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.142438 2 C s 190 -0.137291 8 C s
278 -0.135381 11 N px 280 -0.134526 11 N pz
362 -0.129066 18 H s
Vector 23 Occ=2.000000D+00 E=-5.265052D-01
MO Center= 5.2D-01, 9.9D-02, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.184650 11 N px 152 0.175643 6 C px
Vector 24 Occ=2.000000D+00 E=-5.048947D-01
MO Center= 7.8D-02, 1.8D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.168399 4 C s 159 -0.166549 6 C s
124 -0.157165 5 C py
Vector 25 Occ=2.000000D+00 E=-4.911000D-01
MO Center= 2.4D-01, -5.9D-01, -2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.192462 9 O px
Vector 26 Occ=2.000000D+00 E=-4.839458D-01
MO Center= 3.5D-01, -7.9D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.211128 4 C s 220 0.160743 9 O px
223 -0.157489 9 O s
Vector 27 Occ=2.000000D+00 E=-4.649978D-01
MO Center= -1.6D-01, -1.2D-01, -1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.145200 10 O pz 101 0.139937 4 C s
193 0.136722 8 C pz
Vector 28 Occ=2.000000D+00 E=-4.558632D-01
MO Center= -8.2D-01, 7.8D-01, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.167185 3 O s 64 0.160374 3 O s
Vector 29 Occ=2.000000D+00 E=-4.473838D-01
MO Center= -6.7D-01, 9.8D-01, 5.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.184478 3 O s 66 0.174694 3 O py
Vector 30 Occ=2.000000D+00 E=-4.170528D-01
MO Center= 1.4D-01, -5.2D-01, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.174738 10 O py 252 -0.157761 10 O s
Vector 31 Occ=2.000000D+00 E=-4.067279D-01
MO Center= 3.6D-02, 1.1D-01, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.173096 6 C pz 130 0.151316 5 C s
Vector 32 Occ=2.000000D+00 E=-4.007836D-01
MO Center= -4.7D-01, 6.5D-01, 7.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.170507 5 C px 7 0.164181 1 O px
94 -0.163577 4 C px 159 0.150902 6 C s
Vector 33 Occ=2.000000D+00 E=-3.932272D-01
MO Center= 3.4D-02, 4.5D-01, -3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -0.151863 15 H s
Vector 34 Occ=2.000000D+00 E=-3.638818D-01
MO Center= -9.5D-01, 4.6D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.223891 1 O pz 13 0.180075 1 O pz
5 0.155203 1 O pz 10 0.151266 1 O s
Vector 35 Occ=2.000000D+00 E=-3.503449D-01
MO Center= 2.2D-01, -1.7D+00, -4.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.287119 10 O pz 222 0.285528 9 O pz
255 -0.261320 10 O pz 226 0.250265 9 O pz
247 -0.195881 10 O pz 218 0.194695 9 O pz
Vector 36 Occ=2.000000D+00 E=-3.301866D-01
MO Center= 1.2D+00, -5.3D-01, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.242692 11 N py 283 0.238534 11 N py
221 0.209329 9 O py 225 0.196479 9 O py
275 0.167961 11 N py
Vector 37 Occ=2.000000D+00 E=-3.191195D-01
MO Center= -1.7D+00, 8.8D-01, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.273719 3 O px 7 0.262543 1 O px
11 0.250855 1 O px 69 -0.237361 3 O px
61 -0.187184 3 O px 3 0.179953 1 O px
9 0.157872 1 O pz
Vector 38 Occ=2.000000D+00 E=-2.985184D-01
MO Center= 5.9D-01, -8.4D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.276330 9 O py 225 0.264409 9 O py
279 -0.206626 11 N py 283 -0.201083 11 N py
217 0.192065 9 O py
Vector 39 Occ=2.000000D+00 E=-2.767209D-01
MO Center= -1.6D+00, 1.8D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.408842 4 C s 67 -0.316890 3 O pz
71 -0.289407 3 O pz 159 -0.271161 6 C s
63 -0.219474 3 O pz 43 -0.196772 2 C s
66 0.195994 3 O py 70 0.173760 3 O py
Vector 40 Occ=0.000000D+00 E=-4.439086D-02
MO Center= 1.8D+00, -4.2D-02, -2.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.724034 6 C s 178 -0.715718 7 H s
43 0.671404 2 C s 130 0.609525 5 C s
364 -0.578112 18 H s 344 -0.507074 16 H s
281 0.464829 11 N s 162 0.400980 6 C pz
334 -0.393507 15 H s 374 -0.387705 19 H s
Vector 41 Occ=0.000000D+00 E=-2.632801D-02
MO Center= 1.5D+00, -4.9D-01, -8.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.434690 6 C s 160 1.100325 6 C px
101 -0.940833 4 C s 374 -0.852093 19 H s
43 0.773741 2 C s 130 0.735819 5 C s
285 -0.730273 11 N s 162 -0.700561 6 C pz
344 -0.658078 16 H s 364 -0.549386 18 H s
Vector 42 Occ=0.000000D+00 E=-1.435632D-02
MO Center= 3.4D-01, 1.0D+00, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.560666 4 C s 344 -1.462469 16 H s
159 -1.329856 6 C s 314 -0.947134 13 H s
364 0.838519 18 H s 133 -0.677033 5 C pz
178 0.661794 7 H s 324 -0.501305 14 H s
43 -0.483063 2 C s 198 0.425788 8 C s
Vector 43 Occ=0.000000D+00 E= 1.774729D-04
MO Center= 1.2D+00, 4.7D-01, 7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.727796 7 H s 374 -1.535300 19 H s
198 -1.297346 8 C s 43 -0.916121 2 C s
314 0.838917 13 H s 162 -0.780688 6 C pz
364 0.777528 18 H s 159 -0.534588 6 C s
200 -0.528804 8 C py 324 0.515190 14 H s
Vector 44 Occ=0.000000D+00 E= 3.577139D-03
MO Center= 1.6D+00, 4.6D-02, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.805489 8 C s 130 -2.315379 5 C s
159 -2.306997 6 C s 334 1.999302 15 H s
101 1.433856 4 C s 354 -1.430038 17 H s
178 -1.365250 7 H s 314 1.325883 13 H s
103 -1.251583 4 C py 324 -1.236026 14 H s
Vector 45 Occ=0.000000D+00 E= 5.329441D-03
MO Center= -1.2D+00, 1.2D+00, -7.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.152697 4 C s 198 1.324513 8 C s
344 -1.323515 16 H s 131 1.231308 5 C px
159 -1.050455 6 C s 178 -0.854017 7 H s
314 -0.825510 13 H s 43 0.758922 2 C s
102 0.738524 4 C px 334 -0.656991 15 H s
Vector 46 Occ=0.000000D+00 E= 2.789318D-02
MO Center= 8.2D-01, 5.0D-01, -6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.390221 4 C s 159 -6.824406 6 C s
198 4.726776 8 C s 130 -4.188179 5 C s
160 2.775397 6 C px 178 2.676682 7 H s
344 2.580059 16 H s 314 -2.211448 13 H s
364 -1.399471 18 H s 354 -1.199938 17 H s
Vector 47 Occ=0.000000D+00 E= 2.840442D-02
MO Center= 8.3D-01, 1.1D-01, -8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 3.167005 14 H s 101 -2.726793 4 C s
314 -2.271911 13 H s 103 2.093309 4 C py
354 -2.019627 17 H s 334 -1.920663 15 H s
43 1.642269 2 C s 159 1.528734 6 C s
364 1.335924 18 H s 285 -1.100233 11 N s
Vector 48 Occ=0.000000D+00 E= 3.699324D-02
MO Center= -2.2D-01, 9.1D-02, -3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.140273 2 C s 344 3.612401 16 H s
130 -3.172918 5 C s 101 -2.975430 4 C s
374 -2.555794 19 H s 304 -2.344536 12 H s
334 -2.199939 15 H s 133 2.005778 5 C pz
104 -1.706609 4 C pz 160 1.546127 6 C px
Vector 49 Occ=0.000000D+00 E= 4.173405D-02
MO Center= 4.7D-01, 5.9D-01, -4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.086264 15 H s 178 -4.541401 7 H s
314 -4.359323 13 H s 103 4.035307 4 C py
324 3.748611 14 H s 162 3.261251 6 C pz
132 -3.152969 5 C py 43 2.795110 2 C s
133 -2.635488 5 C pz 101 -2.466283 4 C s
Vector 50 Occ=0.000000D+00 E= 5.188817D-02
MO Center= 2.3D-01, 2.9D-02, 7.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.509656 8 C s 161 4.401271 6 C py
285 -3.106682 11 N s 130 -3.046181 5 C s
101 -2.840217 4 C s 200 2.688624 8 C py
160 2.635290 6 C px 344 -2.410973 16 H s
131 -2.317314 5 C px 364 -2.134777 18 H s
Vector 51 Occ=0.000000D+00 E= 6.399436D-02
MO Center= 5.1D-01, 4.2D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.887541 2 C s 285 -5.083409 11 N s
159 4.303314 6 C s 101 -4.098393 4 C s
160 4.105657 6 C px 344 -3.931290 16 H s
131 3.154957 5 C px 46 -2.806731 2 C pz
102 2.660400 4 C px 324 2.447148 14 H s
Vector 52 Occ=0.000000D+00 E= 7.376059D-02
MO Center= -2.2D-01, -1.1D-01, -8.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.290228 2 C s 101 -5.314600 4 C s
324 5.081370 14 H s 314 -3.848147 13 H s
103 3.356676 4 C py 344 -2.397840 16 H s
178 2.264745 7 H s 130 -2.081737 5 C s
334 2.069037 15 H s 304 -2.007578 12 H s
Vector 53 Occ=0.000000D+00 E= 7.746765D-02
MO Center= 7.5D-01, 1.7D-01, -3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.521106 11 N s 160 -4.257145 6 C px
101 -3.741034 4 C s 130 -3.664514 5 C s
374 3.429451 19 H s 178 2.776721 7 H s
159 -1.930199 6 C s 344 -1.718687 16 H s
131 -1.580130 5 C px 304 -1.525527 12 H s
Vector 54 Occ=0.000000D+00 E= 8.538623D-02
MO Center= 2.1D-03, -8.9D-02, 8.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.698340 4 C s 198 -10.470096 8 C s
43 -9.804991 2 C s 160 -6.403047 6 C px
159 -5.515618 6 C s 285 4.911327 11 N s
161 -4.557327 6 C py 130 4.370782 5 C s
131 4.206778 5 C px 200 -4.185217 8 C py
Vector 55 Occ=0.000000D+00 E= 8.886511D-02
MO Center= 2.9D-01, 6.6D-01, -7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.049415 4 C s 161 -4.353280 6 C py
159 -3.849746 6 C s 43 -2.956202 2 C s
104 2.839862 4 C pz 160 2.678716 6 C px
198 -2.461906 8 C s 102 1.847689 4 C px
72 -1.626540 3 O s 103 -1.614257 4 C py
Vector 56 Occ=0.000000D+00 E= 9.429743D-02
MO Center= 3.0D-01, 4.0D-01, -1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.484335 6 C px 198 2.682050 8 C s
131 -1.693621 5 C px 46 1.659137 2 C pz
104 -1.637525 4 C pz 334 1.631854 15 H s
364 -1.614383 18 H s 201 1.580237 8 C pz
286 1.547574 11 N px 103 -1.502164 4 C py
Vector 57 Occ=0.000000D+00 E= 9.834425D-02
MO Center= 8.0D-02, 6.7D-02, -6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.061431 8 C s 43 8.556226 2 C s
159 -6.190090 6 C s 130 -5.987585 5 C s
101 5.469960 4 C s 131 3.007117 5 C px
200 2.897135 8 C py 161 2.809949 6 C py
344 -2.744305 16 H s 104 -2.477500 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.023568D-01
MO Center= 2.7D-01, -1.3D-01, -4.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.261088 6 C s 198 -11.446202 8 C s
101 -10.888590 4 C s 130 9.254703 5 C s
43 5.833228 2 C s 162 -4.455576 6 C pz
285 -4.386143 11 N s 199 -4.219374 8 C px
160 3.586163 6 C px 200 -3.281973 8 C py
Vector 59 Occ=0.000000D+00 E= 1.032651D-01
MO Center= -9.0D-02, 6.3D-01, 4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.527881 4 C s 131 5.528306 5 C px
334 -3.784287 15 H s 130 3.320926 5 C s
162 3.018225 6 C pz 159 -2.848294 6 C s
46 2.763772 2 C pz 344 -2.763388 16 H s
161 -2.409813 6 C py 304 -2.360052 12 H s
Vector 60 Occ=0.000000D+00 E= 1.126615D-01
MO Center= 3.6D-01, 3.5D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.329681 4 C s 159 -16.525722 6 C s
43 -11.150228 2 C s 130 -7.005002 5 C s
178 6.116916 7 H s 198 5.827244 8 C s
131 3.697641 5 C px 199 3.295057 8 C px
344 -2.477131 16 H s 46 2.430624 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.200935D-01
MO Center= 1.1D-04, 4.4D-01, -6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.384678 8 C s 161 6.691100 6 C py
133 -5.843751 5 C pz 103 -5.199293 4 C py
130 -5.178073 5 C s 104 4.607335 4 C pz
314 4.327132 13 H s 43 -4.259366 2 C s
159 -3.809997 6 C s 132 3.529861 5 C py
Vector 62 Occ=0.000000D+00 E= 1.248404D-01
MO Center= -1.5D-01, 6.5D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.856124 6 C s 101 12.213766 4 C s
131 8.567660 5 C px 130 -7.551642 5 C s
162 4.311239 6 C pz 178 -4.070833 7 H s
285 3.731909 11 N s 314 3.568295 13 H s
198 3.115519 8 C s 43 3.060649 2 C s
Vector 63 Occ=0.000000D+00 E= 1.308693D-01
MO Center= 5.3D-01, -8.2D-02, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.450484 8 C s 159 -12.588043 6 C s
130 -11.293983 5 C s 43 -9.064011 2 C s
161 7.066733 6 C py 101 6.593284 4 C s
334 -6.356714 15 H s 178 6.007136 7 H s
132 5.221744 5 C py 162 -4.937460 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.341786D-01
MO Center= -2.7D-01, 6.0D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.930672 4 C s 159 -10.498746 6 C s
103 -7.766091 4 C py 324 -7.456216 14 H s
314 5.348483 13 H s 198 5.173885 8 C s
131 4.858846 5 C px 102 3.903424 4 C px
130 -3.818722 5 C s 162 3.042244 6 C pz
Vector 65 Occ=0.000000D+00 E= 1.392906D-01
MO Center= 7.7D-01, -2.6D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.147854 6 C s 130 9.418233 5 C s
198 -8.471879 8 C s 160 6.690798 6 C px
285 -6.088484 11 N s 161 -5.655206 6 C py
102 -5.095469 4 C px 131 -4.201983 5 C px
133 4.112398 5 C pz 199 -3.869160 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415884D-01
MO Center= 8.2D-02, 3.8D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.705831 6 C s 101 -10.879307 4 C s
130 8.886315 5 C s 344 -7.285372 16 H s
178 -7.144303 7 H s 43 -6.428396 2 C s
324 6.348837 14 H s 133 -6.238698 5 C pz
104 3.727657 4 C pz 198 -3.715930 8 C s
Vector 67 Occ=0.000000D+00 E= 1.429678D-01
MO Center= 6.0D-01, 1.2D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.952946 4 C s 43 -18.506004 2 C s
159 -17.603117 6 C s 198 14.101652 8 C s
104 5.879303 4 C pz 162 5.631749 6 C pz
46 5.246432 2 C pz 161 5.028413 6 C py
130 -4.774358 5 C s 178 -3.789574 7 H s
Vector 68 Occ=0.000000D+00 E= 1.460805D-01
MO Center= -3.4D-01, 4.9D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.229698 2 C s 130 -12.517399 5 C s
198 11.394921 8 C s 159 -7.072884 6 C s
199 6.630661 8 C px 133 -5.311587 5 C pz
162 5.337656 6 C pz 46 -4.590156 2 C pz
102 4.612689 4 C px 161 4.581317 6 C py
Vector 69 Occ=0.000000D+00 E= 1.535665D-01
MO Center= 2.7D-01, 5.1D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.150348 5 C s 159 9.824472 6 C s
198 -9.397135 8 C s 43 -8.012580 2 C s
102 -6.900064 4 C px 161 -4.610276 6 C py
324 -3.742666 14 H s 14 3.427481 1 O s
45 3.341877 2 C py 304 3.077337 12 H s
Vector 70 Occ=0.000000D+00 E= 1.578508D-01
MO Center= 2.4D-01, 7.2D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.452997 5 C s 43 -13.115817 2 C s
159 10.173464 6 C s 334 -7.835571 15 H s
198 -7.461696 8 C s 132 6.450384 5 C py
102 -6.242913 4 C px 103 -5.984788 4 C py
324 -5.269875 14 H s 160 -5.056768 6 C px
Vector 71 Occ=0.000000D+00 E= 1.594216D-01
MO Center= -7.9D-03, 7.3D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.288990 2 C s 198 -12.427460 8 C s
161 -9.163799 6 C py 102 8.982639 4 C px
131 6.271403 5 C px 314 6.064601 13 H s
46 -5.382660 2 C pz 104 -5.280993 4 C pz
103 -4.838987 4 C py 133 4.622454 5 C pz
Vector 72 Occ=0.000000D+00 E= 1.671641D-01
MO Center= 8.8D-01, 4.3D-01, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.968828 2 C s 101 -19.983586 4 C s
132 8.886392 5 C py 104 -8.141290 4 C pz
159 6.771001 6 C s 130 -6.212575 5 C s
198 5.969745 8 C s 334 -5.526868 15 H s
162 -4.636959 6 C pz 46 -4.184929 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.806902D-01
MO Center= 7.7D-01, -3.5D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.987457 4 C s 198 -15.382050 8 C s
161 -7.386551 6 C py 285 7.182838 11 N s
159 -7.107687 6 C s 131 6.299914 5 C px
43 -6.006560 2 C s 132 -5.136410 5 C py
162 5.025704 6 C pz 130 4.186876 5 C s
Vector 74 Occ=0.000000D+00 E= 1.913413D-01
MO Center= 4.4D-01, 1.1D+00, -4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.408150 4 C s 159 -26.478971 6 C s
131 16.840526 5 C px 102 10.800648 4 C px
130 -9.957561 5 C s 132 -7.014297 5 C py
43 4.719820 2 C s 103 4.735030 4 C py
198 4.282289 8 C s 324 3.418323 14 H s
Vector 75 Occ=0.000000D+00 E= 1.986647D-01
MO Center= -9.8D-02, 2.2D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.282673 8 C s 101 19.928746 4 C s
43 -15.099196 2 C s 159 -12.843424 6 C s
104 8.819867 4 C pz 161 8.792686 6 C py
130 -8.108674 5 C s 162 6.435562 6 C pz
133 -5.699317 5 C pz 178 -5.545002 7 H s
Vector 76 Occ=0.000000D+00 E= 2.095086D-01
MO Center= 7.8D-02, 3.9D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.805174 4 C s 133 9.345866 5 C pz
161 -8.160274 6 C py 159 -5.830346 6 C s
344 5.769871 16 H s 131 5.078980 5 C px
334 -4.650638 15 H s 43 -4.110514 2 C s
343 3.293744 16 H s 102 3.101550 4 C px
Vector 77 Occ=0.000000D+00 E= 2.140320D-01
MO Center= 1.1D+00, 2.7D-01, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.783508 4 C s 198 20.046111 8 C s
159 -19.797573 6 C s 43 -18.923587 2 C s
131 10.124914 5 C px 162 9.522347 6 C pz
285 -6.801007 11 N s 161 6.492282 6 C py
132 -5.836849 5 C py 178 -5.786346 7 H s
Vector 78 Occ=0.000000D+00 E= 2.142904D-01
MO Center= 1.8D-01, -4.7D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.543001 8 C s 161 11.808639 6 C py
130 -7.930106 5 C s 101 -7.313856 4 C s
43 -5.577101 2 C s 133 -5.173501 5 C pz
160 -4.922911 6 C px 131 -4.683855 5 C px
132 3.533542 5 C py 200 3.478354 8 C py
Vector 79 Occ=0.000000D+00 E= 2.185396D-01
MO Center= -2.9D-01, -1.5D-01, 8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.427330 2 C s 101 -25.214440 4 C s
130 -15.355061 5 C s 198 13.356220 8 C s
104 -9.226965 4 C pz 161 7.970677 6 C py
46 -6.431969 2 C pz 132 6.104203 5 C py
162 -5.865810 6 C pz 200 3.545226 8 C py
Vector 80 Occ=0.000000D+00 E= 2.320484D-01
MO Center= 4.3D-01, -2.3D-02, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.419007 8 C s 130 -18.133200 5 C s
43 16.177118 2 C s 159 -14.271759 6 C s
161 8.903751 6 C py 131 7.441966 5 C px
102 6.938520 4 C px 104 -4.979566 4 C pz
344 -4.848638 16 H s 285 -4.604363 11 N s
Vector 81 Occ=0.000000D+00 E= 2.377980D-01
MO Center= 6.3D-01, -3.3D-01, 7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.286165 8 C s 162 8.217826 6 C pz
178 -7.805641 7 H s 133 -6.829063 5 C pz
161 4.157225 6 C py 131 -3.751137 5 C px
104 3.731467 4 C pz 103 3.631998 4 C py
126 -3.341549 5 C s 97 3.211891 4 C s
Vector 82 Occ=0.000000D+00 E= 2.445794D-01
MO Center= 6.6D-02, 3.7D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.441984 2 C s 130 -12.229355 5 C s
102 10.096832 4 C px 131 10.029333 5 C px
159 -9.286858 6 C s 160 8.092806 6 C px
46 -6.832175 2 C pz 104 -5.715882 4 C pz
44 4.259505 2 C px 14 -4.040555 1 O s
Vector 83 Occ=0.000000D+00 E= 2.533248D-01
MO Center= -5.9D-01, 3.5D-01, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -21.481503 4 C s 43 20.326353 2 C s
159 13.019923 6 C s 103 8.220775 4 C py
285 -5.690064 11 N s 160 5.648018 6 C px
314 -5.052758 13 H s 133 -4.930713 5 C pz
131 -4.282829 5 C px 104 -4.223890 4 C pz
Vector 84 Occ=0.000000D+00 E= 2.658344D-01
MO Center= 1.1D-01, -5.8D-01, -8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.386239 2 C s 101 -11.046001 4 C s
198 7.919587 8 C s 130 -6.679031 5 C s
324 -6.277936 14 H s 126 -5.893513 5 C s
104 -5.815402 4 C pz 103 -5.609289 4 C py
178 -4.892982 7 H s 46 -4.200901 2 C pz
Vector 85 Occ=0.000000D+00 E= 2.694824D-01
MO Center= -6.2D-01, -2.4D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.796970 8 C s 159 -13.730542 6 C s
130 -12.164533 5 C s 101 11.259178 4 C s
160 7.046892 6 C px 200 5.302154 8 C py
43 5.079843 2 C s 162 -4.626636 6 C pz
304 -4.263355 12 H s 178 4.071481 7 H s
Vector 86 Occ=0.000000D+00 E= 2.724475D-01
MO Center= 2.1D-01, -6.3D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.235725 8 C s 159 -22.968424 6 C s
130 -20.690095 5 C s 101 16.564969 4 C s
285 10.604441 11 N s 161 9.575911 6 C py
43 -6.867967 2 C s 199 4.590765 8 C px
200 4.604739 8 C py 227 -4.512723 9 O s
Vector 87 Occ=0.000000D+00 E= 2.764696D-01
MO Center= 4.5D-01, -3.3D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.782548 6 C s 130 19.152824 5 C s
101 -17.716381 4 C s 285 -15.734056 11 N s
160 12.961106 6 C px 198 -12.373937 8 C s
131 -7.486287 5 C px 199 -5.829141 8 C px
161 -5.097493 6 C py 102 -4.824658 4 C px
Vector 88 Occ=0.000000D+00 E= 2.840181D-01
MO Center= -2.2D-01, -2.6D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.013145 4 C s 159 -25.444473 6 C s
131 11.646669 5 C px 130 -11.570126 5 C s
198 11.461350 8 C s 162 8.068216 6 C pz
43 -7.900190 2 C s 132 -7.805650 5 C py
102 6.747966 4 C px 200 4.323838 8 C py
Vector 89 Occ=0.000000D+00 E= 2.907687D-01
MO Center= -9.2D-02, -2.1D+00, -6.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.086117 11 N s 198 -5.339956 8 C s
200 -4.834936 8 C py 159 -4.745760 6 C s
101 3.488947 4 C s 199 -2.981962 8 C px
160 -2.933529 6 C px 155 2.238855 6 C s
162 2.191005 6 C pz 132 -2.163620 5 C py
Vector 90 Occ=0.000000D+00 E= 2.916056D-01
MO Center= 4.1D-01, -6.9D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.579304 6 C px 162 -6.506759 6 C pz
103 -6.408402 4 C py 131 -5.971005 5 C px
198 5.227848 8 C s 285 -5.117095 11 N s
201 4.218735 8 C pz 314 2.985344 13 H s
288 2.869913 11 N pz 323 -2.841457 14 H s
Vector 91 Occ=0.000000D+00 E= 2.965953D-01
MO Center= -6.7D-01, -2.7D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.713879 4 C s 159 -13.868674 6 C s
198 12.984745 8 C s 43 -8.924069 2 C s
130 -8.617235 5 C s 160 7.211181 6 C px
200 4.519280 8 C py 161 3.980751 6 C py
304 3.688442 12 H s 132 3.326361 5 C py
Vector 92 Occ=0.000000D+00 E= 3.032974D-01
MO Center= -4.7D-01, 6.9D-02, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.973965 8 C s 43 -13.183356 2 C s
161 9.778991 6 C py 101 6.853222 4 C s
159 -6.115220 6 C s 103 6.013643 4 C py
130 -5.427392 5 C s 285 4.866668 11 N s
303 4.542765 12 H s 160 -4.029489 6 C px
Vector 93 Occ=0.000000D+00 E= 3.064665D-01
MO Center= -7.2D-01, 6.2D-01, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.175274 4 C s 159 -34.348047 6 C s
43 -27.697845 2 C s 198 12.627458 8 C s
285 10.273488 11 N s 162 9.785189 6 C pz
130 -9.644442 5 C s 104 7.646284 4 C pz
131 7.120792 5 C px 46 7.053916 2 C pz
Vector 94 Occ=0.000000D+00 E= 3.182248D-01
MO Center= -1.1D+00, 6.1D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.140907 4 C s 159 -23.262526 6 C s
198 14.208492 8 C s 43 -12.768106 2 C s
131 8.588747 5 C px 102 6.495665 4 C px
162 6.129006 6 C pz 132 -5.314682 5 C py
104 4.686464 4 C pz 161 4.636735 6 C py
Vector 95 Occ=0.000000D+00 E= 3.296323D-01
MO Center= -1.2D+00, 2.7D-01, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.880208 4 C s 159 -13.274101 6 C s
103 -7.977027 4 C py 160 -6.772951 6 C px
131 6.692199 5 C px 178 5.465382 7 H s
43 -4.754145 2 C s 314 4.664453 13 H s
102 4.309896 4 C px 303 4.325347 12 H s
Vector 96 Occ=0.000000D+00 E= 3.323841D-01
MO Center= -6.9D-01, -2.3D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.211095 4 C s 198 10.763448 8 C s
43 -8.196828 2 C s 256 -6.569250 10 O s
159 -6.438516 6 C s 160 5.498594 6 C px
285 -4.375387 11 N s 353 3.828772 17 H s
323 -3.338925 14 H s 45 2.623043 2 C py
Vector 97 Occ=0.000000D+00 E= 3.411945D-01
MO Center= -6.4D-01, 6.5D-01, -5.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.490538 5 C s 43 11.320978 2 C s
159 -9.312370 6 C s 198 6.824636 8 C s
285 6.011573 11 N s 72 -5.795909 3 O s
102 5.271859 4 C px 103 5.018692 4 C py
46 -3.958448 2 C pz 131 3.925492 5 C px
Vector 98 Occ=0.000000D+00 E= 3.473970D-01
MO Center= 5.2D-01, -3.5D-01, -3.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.397106 11 N s 160 -7.390154 6 C px
43 -5.704896 2 C s 159 4.828842 6 C s
303 4.814013 12 H s 373 -4.647623 19 H s
14 -4.503986 1 O s 227 -4.444490 9 O s
199 -3.568961 8 C px 177 -3.268393 7 H s
Vector 99 Occ=0.000000D+00 E= 3.524037D-01
MO Center= -6.5D-01, 4.5D-01, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.854361 6 C s 130 30.314461 5 C s
43 -14.154468 2 C s 101 -12.946031 4 C s
285 -12.902029 11 N s 198 -12.469909 8 C s
102 -9.997218 4 C px 178 -6.656165 7 H s
160 -5.926769 6 C px 14 5.883929 1 O s
Vector 100 Occ=0.000000D+00 E= 3.649142D-01
MO Center= -5.5D-01, 1.2D-01, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.656845 4 C s 43 -19.653003 2 C s
130 15.374320 5 C s 198 -8.703553 8 C s
104 6.730007 4 C pz 162 5.219655 6 C pz
103 -4.857007 4 C py 46 4.751956 2 C pz
323 -4.718325 14 H s 132 -4.478316 5 C py
Vector 101 Occ=0.000000D+00 E= 3.696711D-01
MO Center= 1.5D-01, -8.2D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.973082 4 C s 198 -19.500487 8 C s
43 -16.136619 2 C s 256 12.259357 10 O s
130 11.326708 5 C s 159 -8.778901 6 C s
285 8.544367 11 N s 132 -8.324052 5 C py
353 -7.413507 17 H s 104 7.130870 4 C pz
Vector 102 Occ=0.000000D+00 E= 3.828281D-01
MO Center= -5.6D-01, 6.8D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.511121 6 C s 101 -9.833009 4 C s
132 8.016858 5 C py 43 7.582342 2 C s
130 5.820490 5 C s 334 -5.427304 15 H s
161 -5.363477 6 C py 162 -5.094870 6 C pz
133 5.003613 5 C pz 198 -4.945302 8 C s
Vector 103 Occ=0.000000D+00 E= 3.941240D-01
MO Center= -9.2D-02, 1.0D-02, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.780057 4 C s 159 -17.721108 6 C s
43 -15.358359 2 C s 285 8.657424 11 N s
131 7.910003 5 C px 14 7.470283 1 O s
198 -5.763432 8 C s 102 5.733304 4 C px
303 -5.545809 12 H s 39 -4.804344 2 C s
Vector 104 Occ=0.000000D+00 E= 4.020885D-01
MO Center= -1.3D-01, -2.0D-01, 9.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.708134 2 C s 14 -12.144670 1 O s
102 7.663411 4 C px 131 7.428493 5 C px
256 -6.720866 10 O s 303 6.724784 12 H s
159 -5.745190 6 C s 101 4.964026 4 C s
161 -4.855098 6 C py 46 -4.723724 2 C pz
Vector 105 Occ=0.000000D+00 E= 4.118135D-01
MO Center= 2.1D-01, -7.2D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.999307 2 C s 285 -13.664943 11 N s
160 8.578114 6 C px 199 -7.930559 8 C px
14 -7.483834 1 O s 256 6.550280 10 O s
104 -6.244132 4 C pz 101 -5.779163 4 C s
131 5.761945 5 C px 227 -5.462254 9 O s
Vector 106 Occ=0.000000D+00 E= 4.218716D-01
MO Center= -4.9D-01, 5.4D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.437588 2 C s 39 8.753923 2 C s
103 8.584533 4 C py 14 -7.286967 1 O s
101 -6.696002 4 C s 72 -6.585600 3 O s
132 -4.994176 5 C py 314 -4.978233 13 H s
46 -4.790368 2 C pz 227 4.721655 9 O s
Vector 107 Occ=0.000000D+00 E= 4.334966D-01
MO Center= -3.7D-01, 5.7D-01, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.268328 4 C s 159 -21.323482 6 C s
131 9.447080 5 C px 285 8.627076 11 N s
97 7.453362 4 C s 130 -7.000550 5 C s
132 -4.523832 5 C py 313 -4.487525 13 H s
102 4.407876 4 C px 103 4.364191 4 C py
Vector 108 Occ=0.000000D+00 E= 4.437476D-01
MO Center= 1.3D-02, 6.7D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.613727 8 C s 14 7.121542 1 O s
126 6.887719 5 C s 155 4.507612 6 C s
200 4.349028 8 C py 161 4.311822 6 C py
45 3.560764 2 C py 132 3.531583 5 C py
130 -3.501674 5 C s 72 -3.194110 3 O s
Vector 109 Occ=0.000000D+00 E= 4.641125D-01
MO Center= 9.1D-01, -2.2D-01, -2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.268387 8 C s 101 -13.974828 4 C s
161 11.841552 6 C py 130 -9.618621 5 C s
133 -7.647372 5 C pz 155 7.022720 6 C s
256 -6.537689 10 O s 199 4.949713 8 C px
131 -4.362432 5 C px 285 -4.004324 11 N s
Vector 110 Occ=0.000000D+00 E= 4.696686D-01
MO Center= -6.4D-01, 7.6D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.924355 4 C s 198 -13.302432 8 C s
103 -8.180615 4 C py 161 -7.081249 6 C py
159 -6.714770 6 C s 72 -6.162969 3 O s
227 6.080001 9 O s 133 4.946584 5 C pz
324 -4.773197 14 H s 126 -4.619120 5 C s
Vector 111 Occ=0.000000D+00 E= 4.777008D-01
MO Center= -8.5D-01, 6.6D-01, 1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.152311 2 C s 14 -10.988657 1 O s
39 9.953678 2 C s 159 -7.517546 6 C s
72 -6.584813 3 O s 102 6.001172 4 C px
101 5.843762 4 C s 130 -5.710751 5 C s
97 5.222351 4 C s 131 5.161963 5 C px
Vector 112 Occ=0.000000D+00 E= 4.833317D-01
MO Center= 3.7D-01, 3.4D-01, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.146403 4 C s 43 -8.196188 2 C s
155 7.383257 6 C s 159 -6.322327 6 C s
97 5.643961 4 C s 133 5.463230 5 C pz
285 -5.069294 11 N s 162 4.286464 6 C pz
126 -3.552307 5 C s 198 3.486071 8 C s
Vector 113 Occ=0.000000D+00 E= 4.927605D-01
MO Center= 7.3D-01, 1.6D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.032932 8 C s 126 7.779362 5 C s
43 6.558816 2 C s 130 -6.567595 5 C s
155 -6.394612 6 C s 159 -4.461552 6 C s
227 -4.363693 9 O s 353 4.318785 17 H s
101 4.125599 4 C s 256 -3.927473 10 O s
Vector 114 Occ=0.000000D+00 E= 5.135545D-01
MO Center= 8.2D-02, 1.6D-01, -1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.994306 8 C s 130 -10.448760 5 C s
126 -8.822566 5 C s 155 8.421728 6 C s
159 -7.799044 6 C s 194 7.557934 8 C s
227 -6.798684 9 O s 161 5.018264 6 C py
200 4.576547 8 C py 43 4.236937 2 C s
center of mass
--------------
x = -0.12639208 y = -0.09414018 z = 0.12209477
moments of inertia (a.u.)
------------------
1465.934819328667 529.940315589966 429.198632788443
529.940315589966 1588.040779250114 -309.421824743228
429.198632788443 -309.421824743228 2297.800163827022
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.174322 2.879077 2.879077 -3.583832
1 0 1 0 0.369212 1.901649 1.901649 -3.434085
1 0 0 1 -1.291990 -3.304948 -3.304948 5.317905
2 2 0 0 -41.540740 -352.407430 -352.407430 663.274120
2 1 1 0 4.091479 136.297194 136.297194 -268.502909
2 1 0 1 4.503754 111.651323 111.651323 -218.798891
2 0 2 0 -53.677846 -312.142347 -312.142347 570.606848
2 0 1 1 -6.396394 -75.952107 -75.952107 145.507820
2 0 0 2 -47.000739 -126.776173 -126.776173 206.551607
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.642683 -0.077496 2.489700 -0.000434 -0.002780 -0.002225
2 C -3.044983 2.224280 1.583828 0.000104 0.000151 -0.002978
3 O -3.232670 4.088316 2.884480 -0.000310 0.004297 0.004052
4 C -2.096297 2.286901 -1.136259 -0.000148 -0.006478 0.002077
5 C 0.798665 2.047812 -1.358522 -0.000487 0.000044 -0.000871
6 C 2.120924 -0.186610 -0.030097 -0.004068 0.000304 0.000696
7 H 1.872791 -0.037432 2.016814 0.001892 -0.000239 0.001416
8 C 1.055397 -2.801832 -0.741965 0.002488 0.000675 0.001850
9 O -1.182087 -3.291070 -0.765715 0.000821 0.000141 -0.001508
10 O 2.779477 -4.529633 -1.308237 -0.003146 -0.003264 -0.000210
11 N 4.869536 -0.203954 -0.512999 0.000632 0.000234 -0.000361
12 H -3.139079 -1.392659 1.292736 0.000123 0.000076 0.001714
13 H -2.615334 4.144959 -1.868670 -0.000464 0.002082 0.000035
14 H -3.038413 0.870127 -2.288203 -0.000199 0.001429 -0.001635
15 H 1.655486 3.768649 -0.599184 0.000623 0.001664 0.000380
16 H 1.307829 1.972929 -3.364721 0.001927 -0.000422 -0.001188
17 H 4.412563 -3.643072 -1.121806 0.000693 0.002070 -0.000426
18 H 5.818688 0.839231 0.772921 -0.000629 0.000859 -0.001496
19 H 5.276357 0.526635 -2.234734 0.000584 -0.000842 0.000677
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.98 |
----------------------------------------
| WALL | 0.01 | 11.00 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -551.83297691 -4.3D-04 0.00585 0.00092 0.05013 0.17842 747.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34665 0.00233
2 Stretch 1 12 0.97805 -0.00113
3 Stretch 2 3 1.20689 0.00585
4 Stretch 2 4 1.52480 0.00065
5 Stretch 4 5 1.54166 0.00130
6 Stretch 4 13 1.09198 0.00198
7 Stretch 4 14 1.08730 0.00002
8 Stretch 5 6 1.54332 0.00002
9 Stretch 5 15 1.09375 0.00178
10 Stretch 5 16 1.09601 0.00164
11 Stretch 6 7 1.09396 0.00116
12 Stretch 6 8 1.54112 0.00010
13 Stretch 6 11 1.47681 0.00078
14 Stretch 8 9 1.21206 -0.00082
15 Stretch 8 10 1.32595 -0.00072
16 Stretch 10 17 0.98826 0.00155
17 Stretch 11 18 1.00998 -0.00085
18 Stretch 11 19 1.01288 -0.00081
19 Bend 1 2 3 121.12624 0.00003
20 Bend 1 2 4 115.65934 -0.00098
21 Bend 2 1 12 110.43163 0.00094
22 Bend 2 4 5 113.41581 0.00088
23 Bend 2 4 13 105.77190 -0.00041
24 Bend 2 4 14 111.30261 0.00006
25 Bend 3 2 4 123.20817 0.00095
26 Bend 4 5 6 118.59715 -0.00017
27 Bend 4 5 15 108.39583 0.00018
28 Bend 4 5 16 108.73275 0.00042
29 Bend 5 4 13 107.26313 -0.00032
30 Bend 5 4 14 110.87122 -0.00020
31 Bend 5 6 7 109.95605 0.00038
32 Bend 5 6 8 114.25342 0.00010
33 Bend 5 6 11 111.86837 -0.00056
34 Bend 6 5 15 106.41449 -0.00007
35 Bend 6 5 16 107.58080 -0.00024
36 Bend 6 8 9 123.48721 -0.00039
37 Bend 6 8 10 115.00587 0.00134
38 Bend 6 11 18 111.70412 -0.00024
39 Bend 6 11 19 111.26055 0.00064
40 Bend 7 6 8 105.24289 0.00002
41 Bend 7 6 11 106.85762 -0.00014
42 Bend 8 6 11 108.20804 0.00021
43 Bend 8 10 17 104.58290 -0.00127
44 Bend 9 8 10 121.50158 -0.00094
45 Bend 13 4 14 107.85138 -0.00008
46 Bend 15 5 16 106.50220 -0.00013
47 Bend 18 11 19 106.96158 -0.00035
48 Torsion 1 2 4 5 -90.98619 -0.00024
49 Torsion 1 2 4 13 151.73241 -0.00007
50 Torsion 1 2 4 14 34.85798 0.00024
51 Torsion 2 4 5 6 52.75935 0.00001
52 Torsion 2 4 5 15 -68.60537 0.00008
53 Torsion 2 4 5 16 175.99838 -0.00008
54 Torsion 3 2 1 12 -171.26905 0.00039
55 Torsion 3 2 4 5 88.11236 -0.00024
56 Torsion 3 2 4 13 -29.16904 -0.00007
57 Torsion 3 2 4 14 -146.04347 0.00024
58 Torsion 4 2 1 12 7.84987 0.00040
59 Torsion 4 5 6 7 -63.82099 -0.00045
60 Torsion 4 5 6 8 54.23770 -0.00008
61 Torsion 4 5 6 11 177.61276 -0.00017
62 Torsion 5 6 8 9 -47.81655 -0.00007
63 Torsion 5 6 8 10 133.01487 -0.00048
64 Torsion 5 6 11 18 88.39554 -0.00036
65 Torsion 5 6 11 19 -31.06285 -0.00018
66 Torsion 6 5 4 13 169.16697 -0.00020
67 Torsion 6 5 4 14 -73.31412 -0.00059
68 Torsion 6 8 10 17 -0.14076 -0.00025
69 Torsion 7 6 5 15 58.54304 -0.00038
70 Torsion 7 6 5 16 172.36972 -0.00068
71 Torsion 7 6 8 9 72.89791 0.00048
72 Torsion 7 6 8 10 -106.27067 0.00007
73 Torsion 7 6 11 18 -31.99510 -0.00042
74 Torsion 7 6 11 19 -151.45349 -0.00023
75 Torsion 8 6 5 15 176.60173 -0.00002
76 Torsion 8 6 5 16 -69.57159 -0.00031
77 Torsion 8 6 11 18 -144.87935 -0.00047
78 Torsion 8 6 11 19 95.66226 -0.00029
79 Torsion 9 8 6 11 -173.14535 0.00042
80 Torsion 9 8 10 17 -179.32749 -0.00066
81 Torsion 10 8 6 11 7.68608 0.00001
82 Torsion 11 6 5 15 -60.02320 -0.00010
83 Torsion 11 6 5 16 53.80348 -0.00040
84 Torsion 13 4 5 15 47.80225 -0.00014
85 Torsion 13 4 5 16 -67.59400 -0.00030
86 Torsion 14 4 5 15 165.32116 -0.00053
87 Torsion 14 4 5 16 49.92491 -0.00069
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.82416E-06
Largest S eigenvalue : 6.82416E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.82D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 739.7
Time prior to 1st pass: 739.7
Grid integrated density: 78.000100339315
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8317937009 -1.12D+03 4.09D-04 9.17D-03 745.3
Grid integrated density: 78.000100129721
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8333231457 -1.53D-03 4.45D-05 9.96D-05 750.9
Grid integrated density: 78.000100126900
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8333362821 -1.31D-05 2.36D-05 5.84D-05 756.5
Grid integrated density: 78.000100097411
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8333388025 -2.52D-06 9.89D-06 3.76D-05 762.1
Grid integrated density: 78.000100101411
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8333420819 -3.28D-06 3.11D-06 2.27D-06 767.7
Grid integrated density: 78.000100104290
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -551.8333422747 -1.93D-07 1.00D-06 3.10D-07 773.2
Total DFT energy = -551.833342274733
One electron energy = -1878.877363533791
Coulomb energy = 831.325735920706
Exchange-Corr. energy = -71.867866950710
Nuclear repulsion energy = 567.586152289062
Numeric. integr. density = 78.000100104290
Total iterative time = 33.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020222D+01
MO Center= -1.1D+00, 1.2D+00, -6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565211 4 C s 89 0.452886 4 C s
Vector 11 Occ=2.000000D+00 E=-1.137584D+00
MO Center= 8.6D-01, -2.0D+00, -5.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.407600 10 O s 219 0.250084 9 O s
252 0.249661 10 O s 190 0.226139 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099270D+00
MO Center= -1.7D+00, 6.9D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.403076 1 O s 64 0.258716 3 O s
10 0.245049 1 O s 35 0.229933 2 C s
68 0.154560 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055131D+00
MO Center= 2.4D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413057 9 O s 248 -0.306798 10 O s
223 0.298293 9 O s 252 -0.191194 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018406D+00
MO Center= -1.7D+00, 1.2D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404087 3 O s 6 -0.329034 1 O s
68 0.278500 3 O s 10 -0.208966 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484006D-01
MO Center= 2.2D+00, -3.3D-03, -2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433573 11 N s 151 0.224188 6 C s
281 0.220835 11 N s 273 -0.150574 11 N s
Vector 16 Occ=2.000000D+00 E=-8.213056D-01
MO Center= 1.5D-01, 8.5D-01, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313053 5 C s 93 0.268279 4 C s
277 -0.174625 11 N s
Vector 17 Occ=2.000000D+00 E=-7.436483D-01
MO Center= 4.4D-01, 1.9D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.299186 6 C s 93 -0.255040 4 C s
277 -0.164888 11 N s 190 0.157775 8 C s
Vector 18 Occ=2.000000D+00 E=-6.730308D-01
MO Center= 1.1D-01, 5.0D-01, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298162 5 C s 93 -0.182802 4 C s
190 -0.179419 8 C s 35 -0.165338 2 C s
Vector 19 Occ=2.000000D+00 E=-6.345758D-01
MO Center= 1.0D+00, -1.7D+00, -4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.284303 10 O px 190 -0.200458 8 C s
245 0.194560 10 O px 253 0.186501 10 O px
Vector 20 Occ=2.000000D+00 E=-6.101774D-01
MO Center= -1.4D+00, 7.3D-02, 8.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.287816 1 O py 35 0.237766 2 C s
4 0.196600 1 O py 12 0.184689 1 O py
Vector 21 Occ=2.000000D+00 E=-5.813765D-01
MO Center= 1.5D+00, -2.4D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.183822 11 N pz
Vector 22 Occ=2.000000D+00 E=-5.384190D-01
MO Center= 5.9D-01, 1.9D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.144324 2 C s 280 -0.139913 11 N pz
190 -0.132075 8 C s
Vector 23 Occ=2.000000D+00 E=-5.263482D-01
MO Center= 5.6D-01, 5.5D-02, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.189651 11 N px 152 0.177479 6 C px
Vector 24 Occ=2.000000D+00 E=-5.050058D-01
MO Center= 6.9D-02, 1.9D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.159041 4 C s 159 -0.156831 6 C s
124 -0.155220 5 C py
Vector 25 Occ=2.000000D+00 E=-4.920101D-01
MO Center= 2.3D-01, -5.5D-01, -2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.190484 9 O px
Vector 26 Occ=2.000000D+00 E=-4.833331D-01
MO Center= 3.4D-01, -8.1D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.207635 4 C s 220 0.161695 9 O px
223 -0.157985 9 O s
Vector 27 Occ=2.000000D+00 E=-4.649431D-01
MO Center= -1.9D-01, -1.1D-01, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.148593 4 C s 251 0.142284 10 O pz
193 0.136878 8 C pz
Vector 28 Occ=2.000000D+00 E=-4.561482D-01
MO Center= -8.0D-01, 7.7D-01, 6.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.166682 3 O s 64 0.159487 3 O s
Vector 29 Occ=2.000000D+00 E=-4.474921D-01
MO Center= -6.6D-01, 9.9D-01, 5.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.186783 3 O s 66 0.176443 3 O py
Vector 30 Occ=2.000000D+00 E=-4.172456D-01
MO Center= 9.5D-02, -4.6D-01, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.166666 10 O py 252 -0.153650 10 O s
Vector 31 Occ=2.000000D+00 E=-4.064708D-01
MO Center= -2.7D-02, 1.0D-01, 7.7D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.167546 5 C s 154 0.164498 6 C pz
198 -0.155126 8 C s
Vector 32 Occ=2.000000D+00 E=-4.002287D-01
MO Center= -3.8D-01, 6.2D-01, 6.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.166708 5 C px 94 -0.158866 4 C px
7 0.153156 1 O px
Vector 33 Occ=2.000000D+00 E=-3.934507D-01
MO Center= 5.4D-02, 4.1D-01, -3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -0.149296 15 H s 43 0.145311 2 C s
125 -0.140679 5 C pz 221 -0.141144 9 O py
225 -0.138918 9 O py 342 0.138578 16 H s
Vector 34 Occ=2.000000D+00 E=-3.640975D-01
MO Center= -9.7D-01, 4.9D-01, 2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.228022 1 O pz 13 0.183140 1 O pz
5 0.158028 1 O pz 10 0.152428 1 O s
Vector 35 Occ=2.000000D+00 E=-3.503904D-01
MO Center= 2.5D-01, -1.8D+00, -4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.287233 9 O pz 251 -0.287254 10 O pz
255 -0.261350 10 O pz 226 0.251883 9 O pz
218 0.195891 9 O pz 247 -0.195967 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.312985D-01
MO Center= 1.2D+00, -5.3D-01, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.246663 11 N py 283 0.241574 11 N py
221 0.206435 9 O py 225 0.193656 9 O py
275 0.170699 11 N py
Vector 37 Occ=2.000000D+00 E=-3.193587D-01
MO Center= -1.6D+00, 9.0D-01, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.275328 3 O px 7 0.264459 1 O px
11 0.252632 1 O px 69 -0.238686 3 O px
61 -0.188256 3 O px 3 0.181277 1 O px
9 0.153700 1 O pz
Vector 38 Occ=2.000000D+00 E=-2.982218D-01
MO Center= 5.8D-01, -8.5D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.276308 9 O py 225 0.264320 9 O py
279 -0.205530 11 N py 283 -0.199846 11 N py
217 0.192070 9 O py
Vector 39 Occ=2.000000D+00 E=-2.764402D-01
MO Center= -1.6D+00, 1.8D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.411383 4 C s 67 -0.320633 3 O pz
71 -0.292740 3 O pz 159 -0.268342 6 C s
63 -0.222072 3 O pz 43 -0.200594 2 C s
66 0.191685 3 O py 70 0.170091 3 O py
Vector 40 Occ=0.000000D+00 E=-4.370412D-02
MO Center= 1.8D+00, -1.4D-02, -2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.790705 6 C s 43 0.721658 2 C s
178 -0.705179 7 H s 130 0.650293 5 C s
364 -0.594175 18 H s 344 -0.500378 16 H s
281 0.466890 11 N s 334 -0.415621 15 H s
160 0.411877 6 C px 374 -0.402727 19 H s
Vector 41 Occ=0.000000D+00 E=-2.645527D-02
MO Center= 1.5D+00, -5.2D-01, -7.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.402811 6 C s 160 1.069709 6 C px
101 -0.916744 4 C s 374 -0.841393 19 H s
130 0.752523 5 C s 43 0.742594 2 C s
285 -0.684566 11 N s 162 -0.676096 6 C pz
344 -0.635283 16 H s 364 -0.547620 18 H s
Vector 42 Occ=0.000000D+00 E=-1.428095D-02
MO Center= 3.7D-01, 1.0D+00, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.586554 4 C s 344 -1.493109 16 H s
159 -1.326196 6 C s 314 -0.962415 13 H s
364 0.850877 18 H s 178 0.690013 7 H s
133 -0.675187 5 C pz 324 -0.486650 14 H s
198 0.462286 8 C s 43 -0.428436 2 C s
Vector 43 Occ=0.000000D+00 E= 5.596847D-04
MO Center= 1.0D+00, 3.5D-01, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.883717 7 H s 198 -1.594975 8 C s
374 -1.569589 19 H s 43 -0.974496 2 C s
162 -0.919721 6 C pz 314 0.748000 13 H s
324 0.696665 14 H s 364 0.677848 18 H s
200 -0.610899 8 C py 161 -0.573155 6 C py
Vector 44 Occ=0.000000D+00 E= 3.955709D-03
MO Center= 1.7D+00, 1.8D-01, -6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.834950 8 C s 130 -2.402579 5 C s
159 -2.368844 6 C s 334 2.069367 15 H s
354 -1.472541 17 H s 314 1.454489 13 H s
101 1.312850 4 C s 103 -1.291119 4 C py
133 -1.198208 5 C pz 324 -1.159120 14 H s
Vector 45 Occ=0.000000D+00 E= 5.624432D-03
MO Center= -1.2D+00, 1.2D+00, -3.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.205291 4 C s 198 1.341876 8 C s
131 1.287007 5 C px 344 -1.291803 16 H s
159 -1.133027 6 C s 178 -0.791776 7 H s
314 -0.791598 13 H s 102 0.783814 4 C px
43 0.746242 2 C s 334 -0.660332 15 H s
Vector 46 Occ=0.000000D+00 E= 2.792798D-02
MO Center= 6.7D-01, 5.5D-01, -5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.828516 4 C s 159 -6.918212 6 C s
198 4.247281 8 C s 130 -3.957646 5 C s
160 2.856334 6 C px 178 2.760158 7 H s
344 2.379186 16 H s 314 -1.725761 13 H s
364 -1.637788 18 H s 324 -1.444222 14 H s
Vector 47 Occ=0.000000D+00 E= 2.868894D-02
MO Center= 1.0D+00, 3.4D-02, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 -2.870410 14 H s 314 2.644025 13 H s
354 2.232520 17 H s 103 -2.121576 4 C py
198 -2.093779 8 C s 334 1.923322 15 H s
43 -1.701289 2 C s 101 1.524194 4 C s
344 -1.446021 16 H s 130 1.276523 5 C s
Vector 48 Occ=0.000000D+00 E= 3.650924D-02
MO Center= -2.6D-01, 7.4D-02, -3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.927141 2 C s 344 3.555159 16 H s
130 -3.320578 5 C s 374 -2.517320 19 H s
101 -2.390247 4 C s 304 -2.333601 12 H s
334 -2.076364 15 H s 133 1.923069 5 C pz
104 -1.610551 4 C pz 159 -1.486623 6 C s
Vector 49 Occ=0.000000D+00 E= 4.173264D-02
MO Center= 4.8D-01, 6.3D-01, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.128784 15 H s 178 -4.499994 7 H s
314 -4.368211 13 H s 103 4.033199 4 C py
324 3.770391 14 H s 162 3.209692 6 C pz
132 -3.163792 5 C py 43 2.911221 2 C s
133 -2.578563 5 C pz 101 -2.494762 4 C s
Vector 50 Occ=0.000000D+00 E= 5.238116D-02
MO Center= 2.3D-01, 2.1D-02, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.256401 8 C s 161 4.291868 6 C py
285 -3.136951 11 N s 101 -2.782411 4 C s
200 2.724075 8 C py 130 -2.704756 5 C s
160 2.684527 6 C px 131 -2.470205 5 C px
364 -2.164503 18 H s 344 -2.153733 16 H s
Vector 51 Occ=0.000000D+00 E= 6.363100D-02
MO Center= 4.5D-01, 4.1D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.179889 2 C s 285 -5.011384 11 N s
101 -4.455554 4 C s 159 4.363538 6 C s
344 -4.103649 16 H s 160 4.021537 6 C px
131 3.120716 5 C px 46 -2.837213 2 C pz
324 2.748745 14 H s 102 2.626670 4 C px
Vector 52 Occ=0.000000D+00 E= 7.410335D-02
MO Center= -2.7D-01, -6.0D-02, -8.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.591851 4 C s 43 5.116795 2 C s
324 4.965092 14 H s 314 -3.785354 13 H s
103 3.227056 4 C py 178 2.756805 7 H s
130 -2.534360 5 C s 344 -2.305752 16 H s
304 -2.142904 12 H s 162 -2.116631 6 C pz
Vector 53 Occ=0.000000D+00 E= 7.752671D-02
MO Center= 8.6D-01, 8.3D-02, -4.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.656203 11 N s 160 -4.394619 6 C px
130 -3.484039 5 C s 374 3.456142 19 H s
101 -3.217899 4 C s 178 2.757932 7 H s
159 -2.011026 6 C s 131 -1.755652 5 C px
200 -1.568197 8 C py 314 1.517531 13 H s
Vector 54 Occ=0.000000D+00 E= 8.518608D-02
MO Center= -7.3D-03, -1.5D-02, 1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.394937 4 C s 198 -10.165476 8 C s
43 -10.003777 2 C s 160 -6.303240 6 C px
159 -5.758554 6 C s 285 4.805094 11 N s
161 -4.444599 6 C py 131 4.307013 5 C px
130 4.254550 5 C s 200 -4.050329 8 C py
Vector 55 Occ=0.000000D+00 E= 8.896391D-02
MO Center= 2.6D-01, 6.1D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.122412 4 C s 159 -4.305315 6 C s
161 -4.070685 6 C py 104 2.786563 4 C pz
160 2.554570 6 C px 43 -2.456805 2 C s
102 1.995511 4 C px 72 -1.649534 3 O s
198 -1.644539 8 C s 103 -1.555422 4 C py
Vector 56 Occ=0.000000D+00 E= 9.413086D-02
MO Center= 3.3D-01, 3.3D-01, -5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.528982 6 C px 198 3.365436 8 C s
104 -1.828746 4 C pz 201 1.624290 8 C pz
286 1.628736 11 N px 285 -1.620594 11 N s
46 1.536663 2 C pz 364 -1.522767 18 H s
162 -1.464907 6 C pz 103 -1.423527 4 C py
Vector 57 Occ=0.000000D+00 E= 9.839886D-02
MO Center= 5.4D-02, 1.0D-01, -6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.403279 8 C s 43 8.638544 2 C s
130 -6.480490 5 C s 159 -6.278711 6 C s
101 4.789178 4 C s 161 3.185673 6 C py
200 3.042670 8 C py 131 2.748566 5 C px
104 -2.589469 4 C pz 314 -2.553211 13 H s
Vector 58 Occ=0.000000D+00 E= 1.025202D-01
MO Center= 4.2D-01, 6.1D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.263053 5 C s 159 9.136469 6 C s
198 -8.836856 8 C s 43 4.864712 2 C s
199 -4.179605 8 C px 334 -3.880024 15 H s
101 -3.738112 4 C s 285 -3.421742 11 N s
160 3.265451 6 C px 344 -3.182844 16 H s
Vector 59 Occ=0.000000D+00 E= 1.035301D-01
MO Center= -3.3D-01, -1.3D-02, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.613060 4 C s 159 -8.596952 6 C s
198 7.162117 8 C s 131 6.238000 5 C px
162 4.753907 6 C pz 43 -3.726908 2 C s
102 3.047230 4 C px 46 2.861898 2 C pz
285 2.859161 11 N s 178 -2.397845 7 H s
Vector 60 Occ=0.000000D+00 E= 1.129028D-01
MO Center= 3.2D-01, 3.1D-01, 6.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.350804 4 C s 159 -16.887736 6 C s
43 -10.702672 2 C s 130 -7.436424 5 C s
178 6.052859 7 H s 198 5.368939 8 C s
131 4.109919 5 C px 199 3.063265 8 C px
285 2.343283 11 N s 102 2.326682 4 C px
Vector 61 Occ=0.000000D+00 E= 1.199749D-01
MO Center= 1.7D-01, 2.9D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.651070 8 C s 161 7.009123 6 C py
133 -5.991268 5 C pz 43 -5.807246 2 C s
104 4.896922 4 C pz 103 -4.715088 4 C py
130 -4.692177 5 C s 314 3.911559 13 H s
344 -3.910519 16 H s 159 -3.804907 6 C s
Vector 62 Occ=0.000000D+00 E= 1.252906D-01
MO Center= -1.5D-01, 7.0D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.054745 6 C s 101 11.661047 4 C s
131 8.227753 5 C px 130 -7.568808 5 C s
178 -4.985971 7 H s 162 4.924506 6 C pz
314 4.125233 13 H s 43 4.050336 2 C s
198 4.044600 8 C s 285 3.795098 11 N s
Vector 63 Occ=0.000000D+00 E= 1.308351D-01
MO Center= 4.9D-01, -4.8D-02, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.483092 8 C s 159 -12.754931 6 C s
130 -11.412189 5 C s 43 -8.571909 2 C s
101 6.816410 4 C s 161 6.696181 6 C py
334 -6.508259 15 H s 178 5.678850 7 H s
132 5.271360 5 C py 162 -4.735687 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.343316D-01
MO Center= -3.2D-01, 5.9D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.298038 4 C s 159 -10.324206 6 C s
103 -7.805428 4 C py 324 -7.363528 14 H s
198 5.583182 8 C s 314 5.311891 13 H s
131 4.443380 5 C px 130 -4.153658 5 C s
102 3.982947 4 C px 45 3.102874 2 C py
Vector 65 Occ=0.000000D+00 E= 1.394894D-01
MO Center= 7.9D-01, 9.6D-02, 9.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.202661 6 C s 130 10.075801 5 C s
198 -7.413999 8 C s 160 6.926804 6 C px
285 -6.638192 11 N s 102 -5.339987 4 C px
131 -4.858927 5 C px 161 -4.607014 6 C py
178 -4.294973 7 H s 199 -3.818584 8 C px
Vector 66 Occ=0.000000D+00 E= 1.412780D-01
MO Center= 1.1D-01, 3.3D-01, -6.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.913621 6 C s 43 -8.231508 2 C s
344 -7.665268 16 H s 130 7.082320 5 C s
178 -6.992323 7 H s 101 -6.745591 4 C s
133 -6.646871 5 C pz 324 6.419817 14 H s
161 4.301770 6 C py 162 4.249537 6 C pz
Vector 67 Occ=0.000000D+00 E= 1.431357D-01
MO Center= 6.0D-01, 1.1D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.714153 4 C s 159 -20.664443 6 C s
43 -16.499933 2 C s 198 16.111358 8 C s
130 -7.991424 5 C s 161 5.605586 6 C py
162 5.528380 6 C pz 104 5.336239 4 C pz
46 4.230274 2 C pz 200 3.223259 8 C py
Vector 68 Occ=0.000000D+00 E= 1.463578D-01
MO Center= -2.8D-01, 4.2D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.217078 2 C s 130 -12.631918 5 C s
198 11.165673 8 C s 101 -6.680531 4 C s
199 6.414632 8 C px 159 -5.511351 6 C s
46 -5.059502 2 C pz 133 -5.046835 5 C pz
162 4.561457 6 C pz 314 -4.538094 13 H s
Vector 69 Occ=0.000000D+00 E= 1.526396D-01
MO Center= 3.9D-01, 5.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.492472 5 C s 198 -7.759394 8 C s
43 -6.842436 2 C s 159 6.491001 6 C s
102 -5.670119 4 C px 161 -4.194157 6 C py
324 -3.400868 14 H s 14 3.250394 1 O s
45 3.203735 2 C py 314 -2.982316 13 H s
Vector 70 Occ=0.000000D+00 E= 1.577509D-01
MO Center= -1.3D-02, 7.2D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.371539 2 C s 130 -15.425522 5 C s
159 -11.535756 6 C s 102 8.057509 4 C px
334 7.333836 15 H s 132 -6.863718 5 C py
198 5.958783 8 C s 103 5.348690 4 C py
324 5.317098 14 H s 160 5.239198 6 C px
Vector 71 Occ=0.000000D+00 E= 1.596978D-01
MO Center= -6.0D-03, 7.1D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.194439 2 C s 198 -13.558458 8 C s
161 -9.816966 6 C py 102 7.835804 4 C px
314 6.378543 13 H s 131 5.836318 5 C px
103 -5.806834 4 C py 104 -5.541532 4 C pz
133 5.360051 5 C pz 46 -5.120490 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.677349D-01
MO Center= 9.7D-01, 4.6D-01, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.593445 2 C s 101 -18.792923 4 C s
132 8.599457 5 C py 104 -7.999753 4 C pz
159 6.424794 6 C s 130 -5.656393 5 C s
198 5.596525 8 C s 334 -5.275942 15 H s
162 -4.308204 6 C pz 46 -3.917898 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.812720D-01
MO Center= 7.0D-01, -3.7D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.287862 4 C s 198 -15.712096 8 C s
159 -8.941410 6 C s 161 -7.692498 6 C py
131 7.596426 5 C px 285 7.386786 11 N s
43 -7.012009 2 C s 132 -6.042781 5 C py
162 5.520953 6 C pz 160 -4.355634 6 C px
Vector 74 Occ=0.000000D+00 E= 1.909082D-01
MO Center= 5.3D-01, 1.1D+00, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.964720 4 C s 159 -26.363977 6 C s
131 16.920233 5 C px 102 10.883137 4 C px
130 -10.263294 5 C s 132 -6.902723 5 C py
43 5.342280 2 C s 103 4.457358 4 C py
198 4.174248 8 C s 133 3.475001 5 C pz
Vector 75 Occ=0.000000D+00 E= 1.987329D-01
MO Center= -1.2D-01, 1.8D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.218312 8 C s 101 21.640038 4 C s
159 -14.473199 6 C s 43 -13.665061 2 C s
130 -8.918089 5 C s 104 8.247718 4 C pz
161 8.147182 6 C py 162 6.409340 6 C pz
178 -5.579131 7 H s 200 5.265143 8 C py
Vector 76 Occ=0.000000D+00 E= 2.100691D-01
MO Center= 8.5D-02, 3.6D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.964802 4 C s 133 8.862632 5 C pz
161 -8.272523 6 C py 43 -5.529240 2 C s
344 5.480331 16 H s 159 -4.922954 6 C s
131 4.555551 5 C px 334 -4.356953 15 H s
343 3.277631 16 H s 199 -2.909509 8 C px
Vector 77 Occ=0.000000D+00 E= 2.135477D-01
MO Center= 5.8D-01, -2.3D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.326447 4 C s 131 9.673488 5 C px
43 -9.502803 2 C s 159 -9.498800 6 C s
161 -8.533471 6 C py 198 -7.310258 8 C s
130 6.844080 5 C s 132 -6.825327 5 C py
160 6.186760 6 C px 162 5.712517 6 C pz
Vector 78 Occ=0.000000D+00 E= 2.147554D-01
MO Center= 8.3D-01, 9.3D-02, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.617251 8 C s 101 20.722797 4 C s
159 -16.696238 6 C s 43 -15.568284 2 C s
161 13.192262 6 C py 130 -10.458083 5 C s
162 7.750101 6 C pz 131 5.769011 5 C px
199 5.613691 8 C px 285 -5.332157 11 N s
Vector 79 Occ=0.000000D+00 E= 2.181620D-01
MO Center= -4.0D-01, -5.8D-02, 3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.825793 2 C s 101 -24.243334 4 C s
130 -12.903338 5 C s 104 -10.317716 4 C pz
198 7.894757 8 C s 46 -6.660090 2 C pz
162 -6.637226 6 C pz 132 5.858026 5 C py
161 4.018857 6 C py 178 3.299019 7 H s
Vector 80 Occ=0.000000D+00 E= 2.318926D-01
MO Center= 2.9D-01, -5.0D-03, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.596001 8 C s 130 -17.632666 5 C s
43 15.254650 2 C s 159 -14.954923 6 C s
131 7.866492 5 C px 161 7.720147 6 C py
102 7.290480 4 C px 104 -5.166119 4 C pz
285 -4.376618 11 N s 344 -4.285227 16 H s
Vector 81 Occ=0.000000D+00 E= 2.375393D-01
MO Center= 6.6D-01, -3.2D-01, 5.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.089199 8 C s 162 7.371882 6 C pz
178 -7.189226 7 H s 133 -6.965678 5 C pz
43 5.074203 2 C s 161 4.945028 6 C py
103 4.009602 4 C py 130 -3.734657 5 C s
97 3.315983 4 C s 344 -3.330214 16 H s
Vector 82 Occ=0.000000D+00 E= 2.449390D-01
MO Center= 7.6D-03, 4.0D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.569649 2 C s 130 -12.431132 5 C s
131 10.327294 5 C px 102 10.026567 4 C px
159 -9.480619 6 C s 160 7.403988 6 C px
46 -6.904585 2 C pz 104 -5.984008 4 C pz
44 4.174969 2 C px 14 -4.076563 1 O s
Vector 83 Occ=0.000000D+00 E= 2.530600D-01
MO Center= -5.3D-01, 3.3D-01, 1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.120006 4 C s 43 20.956323 2 C s
159 13.595964 6 C s 103 8.204920 4 C py
285 -6.027365 11 N s 160 5.937622 6 C px
314 -4.989044 13 H s 133 -4.893765 5 C pz
104 -4.399799 4 C pz 344 -4.153899 16 H s
Vector 84 Occ=0.000000D+00 E= 2.664912D-01
MO Center= 1.7D-01, -7.6D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.564332 2 C s 101 -10.982251 4 C s
198 10.111717 8 C s 130 -7.246059 5 C s
324 -6.151797 14 H s 126 -6.003394 5 C s
104 -5.466128 4 C pz 103 -5.157655 4 C py
178 -4.749331 7 H s 46 -4.012522 2 C pz
Vector 85 Occ=0.000000D+00 E= 2.701315D-01
MO Center= -6.7D-01, -2.2D-01, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.994155 8 C s 159 -17.926134 6 C s
101 16.426334 4 C s 130 -13.887840 5 C s
160 6.195611 6 C px 200 5.398324 8 C py
178 4.519400 7 H s 304 -4.424575 12 H s
161 4.267716 6 C py 162 -4.234766 6 C pz
Vector 86 Occ=0.000000D+00 E= 2.728379D-01
MO Center= 2.1D-01, -6.1D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.327999 8 C s 159 -17.797598 6 C s
130 -16.948931 5 C s 101 12.415876 4 C s
285 9.258001 11 N s 161 8.611552 6 C py
43 -6.459200 2 C s 104 4.299173 4 C pz
199 4.223650 8 C px 227 -3.879339 9 O s
Vector 87 Occ=0.000000D+00 E= 2.766339D-01
MO Center= 3.8D-01, -3.5D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.436276 6 C s 130 20.454427 5 C s
285 -16.638420 11 N s 101 -16.539370 4 C s
198 -14.994226 8 C s 160 12.326447 6 C px
131 -6.106177 5 C px 199 -6.096090 8 C px
161 -5.909404 6 C py 102 -4.370225 4 C px
Vector 88 Occ=0.000000D+00 E= 2.840733D-01
MO Center= -6.1D-02, -4.4D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.242929 4 C s 159 -28.440957 6 C s
130 -13.404871 5 C s 198 13.376518 8 C s
131 12.017757 5 C px 43 -9.729333 2 C s
162 8.970292 6 C pz 132 -7.856578 5 C py
102 6.915572 4 C px 160 -5.408692 6 C px
Vector 89 Occ=0.000000D+00 E= 2.908839D-01
MO Center= 8.3D-02, -1.6D+00, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.755030 11 N s 159 -5.892877 6 C s
101 4.644980 4 C s 200 -3.897488 8 C py
199 -2.852738 8 C px 198 -2.793226 8 C s
130 -2.710246 5 C s 126 -2.638625 5 C s
155 2.354406 6 C s 103 -2.320473 4 C py
Vector 90 Occ=0.000000D+00 E= 2.915735D-01
MO Center= 2.7D-01, -9.3D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 8.403251 6 C px 285 -7.820617 11 N s
162 -7.370035 6 C pz 131 -6.249689 5 C px
103 -6.031785 4 C py 198 5.716147 8 C s
201 4.421626 8 C pz 132 3.449960 5 C py
161 2.879194 6 C py 200 2.800483 8 C py
Vector 91 Occ=0.000000D+00 E= 2.966992D-01
MO Center= -7.0D-01, -2.7D-01, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.942032 4 C s 159 -15.592864 6 C s
198 13.454164 8 C s 43 -9.827996 2 C s
130 -9.342679 5 C s 160 7.786554 6 C px
200 4.508196 8 C py 161 3.971075 6 C py
304 3.610456 12 H s 324 -3.514576 14 H s
Vector 92 Occ=0.000000D+00 E= 3.040614D-01
MO Center= -4.9D-01, 7.4D-02, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.203052 8 C s 43 -13.122515 2 C s
161 9.890309 6 C py 101 7.265844 4 C s
159 -6.250599 6 C s 103 6.167600 4 C py
130 -5.244074 5 C s 303 4.526294 12 H s
285 4.142730 11 N s 160 -4.061749 6 C px
Vector 93 Occ=0.000000D+00 E= 3.068198D-01
MO Center= -7.7D-01, 7.6D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.883333 4 C s 159 -32.245202 6 C s
43 -28.552006 2 C s 198 12.510819 8 C s
162 9.726671 6 C pz 285 8.834754 11 N s
104 7.954535 4 C pz 130 -7.942681 5 C s
46 7.349328 2 C pz 131 6.683779 5 C px
Vector 94 Occ=0.000000D+00 E= 3.186098D-01
MO Center= -1.0D+00, 5.0D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.760305 4 C s 159 -22.654644 6 C s
198 14.128872 8 C s 43 -11.063960 2 C s
131 8.420992 5 C px 102 6.831797 4 C px
162 6.090165 6 C pz 132 -5.044150 5 C py
130 -4.874402 5 C s 161 4.392012 6 C py
Vector 95 Occ=0.000000D+00 E= 3.296070D-01
MO Center= -1.2D+00, 1.5D-01, 9.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.836219 4 C s 159 -10.689280 6 C s
160 -7.808228 6 C px 103 -7.283514 4 C py
131 6.312612 5 C px 178 5.204598 7 H s
303 4.747307 12 H s 314 4.722984 13 H s
46 -4.531890 2 C pz 102 4.201295 4 C px
Vector 96 Occ=0.000000D+00 E= 3.316451D-01
MO Center= -6.9D-01, -6.0D-02, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.411828 4 C s 198 10.289427 8 C s
43 -7.221148 2 C s 159 -7.094112 6 C s
256 -6.856666 10 O s 285 -5.011512 11 N s
160 4.530132 6 C px 353 4.170854 17 H s
323 -3.553415 14 H s 103 -3.037170 4 C py
Vector 97 Occ=0.000000D+00 E= 3.417777D-01
MO Center= -6.4D-01, 6.8D-01, -3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.603826 2 C s 130 -11.518803 5 C s
159 -9.212589 6 C s 285 7.201857 11 N s
198 6.496073 8 C s 72 -5.840652 3 O s
102 5.363554 4 C px 103 5.137548 4 C py
131 4.289899 5 C px 46 -3.946602 2 C pz
Vector 98 Occ=0.000000D+00 E= 3.479531D-01
MO Center= 5.1D-01, -4.0D-01, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 17.032204 11 N s 160 -7.637750 6 C px
43 -6.948810 2 C s 159 6.613603 6 C s
130 5.183377 5 C s 303 4.548468 12 H s
227 -4.369818 9 O s 373 -4.304958 19 H s
14 -4.076054 1 O s 199 -3.629021 8 C px
Vector 99 Occ=0.000000D+00 E= 3.538631D-01
MO Center= -5.9D-01, 5.2D-01, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.048438 6 C s 130 30.756577 5 C s
285 -13.928196 11 N s 43 -13.426177 2 C s
101 -13.114158 4 C s 198 -13.014588 8 C s
102 -9.785329 4 C px 178 -6.747057 7 H s
14 6.305570 1 O s 160 -5.602600 6 C px
Vector 100 Occ=0.000000D+00 E= 3.649507D-01
MO Center= -4.8D-01, 9.1D-02, -6.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.933853 4 C s 43 -19.845689 2 C s
130 15.561789 5 C s 198 -9.292946 8 C s
104 6.975961 4 C pz 162 5.508499 6 C pz
132 -4.835012 5 C py 103 -4.742508 4 C py
46 4.713003 2 C pz 323 -4.629777 14 H s
Vector 101 Occ=0.000000D+00 E= 3.700835D-01
MO Center= 1.5D-01, -8.4D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.727708 4 C s 198 -19.467549 8 C s
43 -17.131764 2 C s 256 12.542805 10 O s
130 10.868957 5 C s 159 -9.667307 6 C s
285 8.606511 11 N s 132 -8.484285 5 C py
353 -7.504416 17 H s 104 7.272786 4 C pz
Vector 102 Occ=0.000000D+00 E= 3.833122D-01
MO Center= -5.5D-01, 6.5D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.332379 6 C s 101 -7.971368 4 C s
132 7.823236 5 C py 43 7.572511 2 C s
130 5.872489 5 C s 161 -5.516741 6 C py
334 -5.525202 15 H s 198 -5.160463 8 C s
162 -5.130788 6 C pz 133 5.055947 5 C pz
Vector 103 Occ=0.000000D+00 E= 3.951290D-01
MO Center= -1.0D-01, 2.5D-02, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.013466 4 C s 159 -18.836108 6 C s
43 -15.082098 2 C s 285 9.247122 11 N s
131 8.460374 5 C px 14 7.012382 1 O s
102 6.191801 4 C px 198 -6.033248 8 C s
303 -5.288709 12 H s 39 -4.889991 2 C s
Vector 104 Occ=0.000000D+00 E= 4.019695D-01
MO Center= -1.6D-01, -2.0D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.083560 2 C s 14 -12.363380 1 O s
102 7.767976 4 C px 131 7.782639 5 C px
303 6.691421 12 H s 256 -6.314066 10 O s
159 -5.758228 6 C s 161 -5.268793 6 C py
101 5.143845 4 C s 46 -4.814470 2 C pz
Vector 105 Occ=0.000000D+00 E= 4.121510D-01
MO Center= 2.2D-01, -7.2D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.211621 2 C s 285 -13.711602 11 N s
160 8.567449 6 C px 199 -7.909602 8 C px
14 -7.498854 1 O s 256 6.562395 10 O s
101 -6.101486 4 C s 104 -6.082601 4 C pz
227 -5.716377 9 O s 131 5.378922 5 C px
Vector 106 Occ=0.000000D+00 E= 4.222835D-01
MO Center= -4.9D-01, 5.2D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.681685 2 C s 39 8.696692 2 C s
103 8.569340 4 C py 101 -7.723943 4 C s
14 -7.417306 1 O s 72 -6.486384 3 O s
132 -4.972308 5 C py 314 -4.932599 13 H s
46 -4.802330 2 C pz 285 -4.481099 11 N s
Vector 107 Occ=0.000000D+00 E= 4.342182D-01
MO Center= -3.9D-01, 5.7D-01, -3.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.089952 4 C s 159 -22.200594 6 C s
131 10.019315 5 C px 285 8.303421 11 N s
130 -8.023377 5 C s 97 7.482670 4 C s
132 -4.728310 5 C py 102 4.643950 4 C px
313 -4.522974 13 H s 103 4.479098 4 C py
Vector 108 Occ=0.000000D+00 E= 4.443032D-01
MO Center= 8.3D-03, 6.9D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.456547 8 C s 126 6.985223 5 C s
14 6.751410 1 O s 161 4.643272 6 C py
200 4.521809 8 C py 155 4.365673 6 C s
130 -3.912694 5 C s 132 3.821247 5 C py
45 3.494866 2 C py 72 -3.451830 3 O s
Vector 109 Occ=0.000000D+00 E= 4.644163D-01
MO Center= 8.9D-01, -2.1D-01, -1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.714069 8 C s 101 -16.047746 4 C s
161 11.720118 6 C py 130 -8.394995 5 C s
133 -7.469845 5 C pz 155 7.447236 6 C s
256 -6.663810 10 O s 131 -5.208270 5 C px
199 4.786925 8 C px 285 -4.780923 11 N s
Vector 110 Occ=0.000000D+00 E= 4.700573D-01
MO Center= -5.4D-01, 6.7D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -13.331668 8 C s 101 13.150401 4 C s
103 -7.950657 4 C py 161 -6.666241 6 C py
159 -6.515467 6 C s 227 6.347546 9 O s
72 -5.736882 3 O s 126 -5.082057 5 C s
285 4.617414 11 N s 324 -4.575570 14 H s
Vector 111 Occ=0.000000D+00 E= 4.779640D-01
MO Center= -8.6D-01, 6.7D-01, 9.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.515451 2 C s 14 -10.594785 1 O s
39 9.951205 2 C s 159 -6.513085 6 C s
72 -6.254682 3 O s 102 5.662889 4 C px
130 -5.103088 5 C s 97 4.720895 4 C s
131 4.690422 5 C px 101 4.494267 4 C s
Vector 112 Occ=0.000000D+00 E= 4.836100D-01
MO Center= 3.0D-01, 4.4D-01, -3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.237990 4 C s 159 -7.497322 6 C s
43 -7.383757 2 C s 155 6.530003 6 C s
97 6.120257 4 C s 133 6.022529 5 C pz
162 4.433092 6 C pz 285 -4.416692 11 N s
131 3.668045 5 C px 126 -3.410422 5 C s
Vector 113 Occ=0.000000D+00 E= 4.940593D-01
MO Center= 6.9D-01, 1.7D-01, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.859546 2 C s 198 8.004333 8 C s
130 -7.526561 5 C s 126 7.391168 5 C s
155 -6.483287 6 C s 159 -6.441266 6 C s
101 6.290019 4 C s 14 -5.043297 1 O s
227 -4.625055 9 O s 194 4.303160 8 C s
Vector 114 Occ=0.000000D+00 E= 5.129622D-01
MO Center= 1.2D-01, 1.1D-01, -2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.861995 8 C s 130 -11.422738 5 C s
126 -8.662228 5 C s 159 -8.606978 6 C s
155 8.040798 6 C s 194 7.595458 8 C s
227 -7.414272 9 O s 161 5.904518 6 C py
200 5.055788 8 C py 43 3.666025 2 C s
center of mass
--------------
x = -0.12230037 y = -0.09026546 z = 0.11965495
moments of inertia (a.u.)
------------------
1468.652568646075 529.133819529969 427.905674600491
529.133819529969 1581.869893970348 -311.404912941355
427.905674600491 -311.404912941355 2291.164826740041
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.156149 2.728640 2.728640 -3.301131
1 0 1 0 0.364562 1.765035 1.765035 -3.165508
1 0 0 1 -1.272104 -3.211907 -3.211907 5.151710
2 2 0 0 -41.409436 -350.318679 -350.318679 659.227922
2 1 1 0 4.114722 136.092137 136.092137 -268.069552
2 1 0 1 4.595594 111.258664 111.258664 -217.921733
2 0 2 0 -53.804770 -312.286056 -312.286056 570.767342
2 0 1 1 -6.475562 -76.524824 -76.524824 146.574086
2 0 0 2 -46.975024 -127.205743 -127.205743 207.436463
Line search:
step= 1.00 grad=-4.5D-04 hess= 8.0D-05 energy= -551.833342 mode=downhill
new step= 2.78 predicted energy= -551.833597
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.89025889 -0.00606712 1.35236752
2 C 6.0000 -1.59230832 1.19206396 0.82998160
3 O 8.0000 -1.66710413 2.19687662 1.48582879
4 C 6.0000 -1.11595856 1.20113597 -0.61382605
5 C 6.0000 0.41360849 1.06428713 -0.73576753
6 C 6.0000 1.11038955 -0.10562922 -0.00526146
7 H 1.0000 0.96062435 -0.01698080 1.07045590
8 C 6.0000 0.55256406 -1.48987782 -0.39300302
9 O 8.0000 -0.62841938 -1.76383405 -0.34922901
10 O 8.0000 1.46976552 -2.36787795 -0.77836403
11 N 7.0000 2.57131790 -0.10444343 -0.24957139
12 H 1.0000 -1.64759077 -0.72057132 0.72131413
13 H 1.0000 -1.39668481 2.16243094 -1.03456345
14 H 1.0000 -1.60633376 0.42364856 -1.19478205
15 H 1.0000 0.87554511 1.97382605 -0.35694721
16 H 1.0000 0.67548393 0.98821166 -1.79146708
17 H 1.0000 2.32472458 -1.88429392 -0.71213273
18 H 1.0000 3.07989434 0.32718896 0.51129097
19 H 1.0000 2.78990056 0.42569218 -1.08518263
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.2156444745
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.7657557731 -2.6593954104 4.8349652333
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.82893E-06
Largest S eigenvalue : 6.82893E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.83D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 773.4
Time prior to 1st pass: 773.4
Grid integrated density: 78.000094149175
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8286522198 -1.12D+03 7.30D-04 2.94D-02 779.0
Grid integrated density: 78.000093868585
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8335489086 -4.90D-03 8.22D-05 3.34D-04 784.7
Grid integrated density: 78.000093833743
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8335897196 -4.08D-05 4.42D-05 2.10D-04 790.3
Grid integrated density: 78.000093817432
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8336008145 -1.11D-05 1.81D-05 1.14D-04 795.9
Grid integrated density: 78.000093806052
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8336106635 -9.85D-06 5.75D-06 8.58D-06 801.5
Grid integrated density: 78.000093814198
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -551.8336113925 -7.29D-07 1.83D-06 1.02D-06 807.1
Total DFT energy = -551.833611392468
One electron energy = -1880.128702654983
Coulomb energy = 831.955657127764
Exchange-Corr. energy = -71.876210339723
Nuclear repulsion energy = 568.215644474474
Numeric. integr. density = 78.000093814198
Total iterative time = 33.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020175D+01
MO Center= -1.1D+00, 1.2D+00, -6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565207 4 C s 89 0.452877 4 C s
Vector 11 Occ=2.000000D+00 E=-1.136819D+00
MO Center= 8.6D-01, -1.9D+00, -5.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408163 10 O s 219 0.249373 9 O s
252 0.250593 10 O s 190 0.225843 8 C s
Vector 12 Occ=2.000000D+00 E=-1.100952D+00
MO Center= -1.7D+00, 7.2D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.402283 1 O s 64 0.259015 3 O s
10 0.244039 1 O s 35 0.231146 2 C s
68 0.154392 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055270D+00
MO Center= 2.4D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413590 9 O s 248 -0.305849 10 O s
223 0.299230 9 O s 252 -0.190958 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019548D+00
MO Center= -1.7D+00, 1.2D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.403104 3 O s 6 -0.329705 1 O s
68 0.277245 3 O s 10 -0.209151 1 O s
Vector 15 Occ=2.000000D+00 E=-9.474970D-01
MO Center= 2.2D+00, 1.3D-03, -2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433566 11 N s 151 0.223867 6 C s
281 0.220150 11 N s 273 -0.150485 11 N s
Vector 16 Occ=2.000000D+00 E=-8.220718D-01
MO Center= 1.4D-01, 8.5D-01, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313999 5 C s 93 0.268028 4 C s
277 -0.174696 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434227D-01
MO Center= 4.3D-01, 2.0D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.300312 6 C s 93 -0.255732 4 C s
277 -0.165509 11 N s 190 0.157254 8 C s
Vector 18 Occ=2.000000D+00 E=-6.731641D-01
MO Center= 1.3D-01, 4.9D-01, -3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298257 5 C s 93 -0.182511 4 C s
190 -0.179717 8 C s 35 -0.162302 2 C s
Vector 19 Occ=2.000000D+00 E=-6.349747D-01
MO Center= 1.0D+00, -1.7D+00, -5.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.283680 10 O px 190 -0.201347 8 C s
245 0.194155 10 O px 253 0.186009 10 O px
Vector 20 Occ=2.000000D+00 E=-6.103640D-01
MO Center= -1.4D+00, 8.4D-02, 8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289464 1 O py 35 0.238418 2 C s
4 0.197724 1 O py 12 0.186086 1 O py
Vector 21 Occ=2.000000D+00 E=-5.790045D-01
MO Center= 1.4D+00, -2.4D-01, -1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.179273 11 N pz 154 0.150542 6 C pz
Vector 22 Occ=2.000000D+00 E=-5.405914D-01
MO Center= 5.9D-01, 2.4D-01, -9.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -0.147609 11 N pz 35 0.145466 2 C s
Vector 23 Occ=2.000000D+00 E=-5.260100D-01
MO Center= 6.1D-01, 3.6D-04, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.195502 11 N px 152 0.178871 6 C px
Vector 24 Occ=2.000000D+00 E=-5.053584D-01
MO Center= 6.1D-02, 2.0D-01, -4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.150996 5 C py
Vector 25 Occ=2.000000D+00 E=-4.937060D-01
MO Center= 2.0D-01, -4.9D-01, -2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.188750 9 O px
Vector 26 Occ=2.000000D+00 E=-4.822641D-01
MO Center= 3.2D-01, -8.2D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.198222 4 C s 220 0.161208 9 O px
223 -0.157357 9 O s
Vector 27 Occ=2.000000D+00 E=-4.649813D-01
MO Center= -2.3D-01, -1.2D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.166481 4 C s
Vector 28 Occ=2.000000D+00 E=-4.567062D-01
MO Center= -7.5D-01, 7.6D-01, 6.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.165672 3 O s 64 0.157600 3 O s
Vector 29 Occ=2.000000D+00 E=-4.477662D-01
MO Center= -6.3D-01, 9.9D-01, 5.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.190496 3 O s 66 0.179435 3 O py
64 0.151680 3 O s
Vector 30 Occ=2.000000D+00 E=-4.177520D-01
MO Center= 1.5D-02, -3.6D-01, -3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.152007 10 O py
Vector 31 Occ=2.000000D+00 E=-4.063539D-01
MO Center= -1.1D-01, 8.4D-02, -1.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.184308 5 C s 198 -0.173520 8 C s
159 0.160852 6 C s 154 0.150269 6 C pz
Vector 32 Occ=2.000000D+00 E=-3.990400D-01
MO Center= -2.9D-01, 5.9D-01, 3.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.159262 5 C px 94 0.151492 4 C px
Vector 33 Occ=2.000000D+00 E=-3.937106D-01
MO Center= 1.0D-01, 3.3D-01, -3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -0.142743 15 H s 221 -0.140334 9 O py
43 0.138993 2 C s 125 -0.139045 5 C pz
225 -0.137736 9 O py 342 0.135485 16 H s
Vector 34 Occ=2.000000D+00 E=-3.645614D-01
MO Center= -9.8D-01, 5.5D-01, 2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.234359 1 O pz 13 0.187775 1 O pz
5 0.162350 1 O pz 10 0.154141 1 O s
Vector 35 Occ=2.000000D+00 E=-3.505146D-01
MO Center= 3.0D-01, -1.8D+00, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.289315 9 O pz 251 -0.286028 10 O pz
255 -0.260156 10 O pz 226 0.253930 9 O pz
218 0.197374 9 O pz 247 -0.195122 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.329884D-01
MO Center= 1.3D+00, -5.3D-01, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.251061 11 N py 283 0.244660 11 N py
221 0.201787 9 O py 225 0.189146 9 O py
275 0.173730 11 N py
Vector 37 Occ=2.000000D+00 E=-3.198679D-01
MO Center= -1.6D+00, 9.3D-01, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.278088 3 O px 7 0.267466 1 O px
11 0.255439 1 O px 69 -0.240935 3 O px
61 -0.190093 3 O px 3 0.183362 1 O px
Vector 38 Occ=2.000000D+00 E=-2.978476D-01
MO Center= 5.7D-01, -8.8D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.275484 9 O py 225 0.263398 9 O py
279 -0.202459 11 N py 283 -0.196435 11 N py
217 0.191532 9 O py
Vector 39 Occ=2.000000D+00 E=-2.759853D-01
MO Center= -1.6D+00, 1.8D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.415097 4 C s 67 -0.327106 3 O pz
71 -0.298507 3 O pz 159 -0.263026 6 C s
63 -0.226562 3 O pz 43 -0.206123 2 C s
66 0.183831 3 O py 70 0.163400 3 O py
Vector 40 Occ=0.000000D+00 E=-4.243316D-02
MO Center= 1.9D+00, 3.1D-02, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.903060 6 C s 43 0.810929 2 C s
130 0.724297 5 C s 178 -0.686991 7 H s
364 -0.623309 18 H s 344 -0.488332 16 H s
160 0.472876 6 C px 281 0.469368 11 N s
334 -0.453552 15 H s 374 -0.431058 19 H s
Vector 41 Occ=0.000000D+00 E=-2.675510D-02
MO Center= 1.5D+00, -5.9D-01, -6.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.332072 6 C s 160 1.002741 6 C px
101 -0.868404 4 C s 374 -0.812304 19 H s
130 0.768055 5 C s 43 0.679587 2 C s
162 -0.629322 6 C pz 285 -0.593048 11 N s
344 -0.593694 16 H s 364 -0.548647 18 H s
Vector 42 Occ=0.000000D+00 E=-1.414109D-02
MO Center= 4.0D-01, 1.0D+00, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.623574 4 C s 344 -1.540175 16 H s
159 -1.313020 6 C s 314 -0.997018 13 H s
364 0.862156 18 H s 178 0.734452 7 H s
133 -0.669677 5 C pz 198 0.539826 8 C s
324 -0.461544 14 H s 97 0.393992 4 C s
Vector 43 Occ=0.000000D+00 E= 9.883148D-04
MO Center= 8.0D-01, 1.5D-01, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -2.131117 8 C s 178 2.064095 7 H s
374 -1.597170 19 H s 162 -1.105913 6 C pz
43 -1.037246 2 C s 324 0.961362 14 H s
161 -0.781033 6 C py 200 -0.744837 8 C py
130 0.714754 5 C s 314 0.552101 13 H s
Vector 44 Occ=0.000000D+00 E= 4.745752D-03
MO Center= 1.7D+00, 5.5D-01, -7.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -2.681821 8 C s 130 2.465658 5 C s
159 2.214498 6 C s 334 -2.146625 15 H s
314 -1.702499 13 H s 354 1.519326 17 H s
103 1.338960 4 C py 133 1.173249 5 C pz
161 -0.991694 6 C py 199 -0.976760 8 C px
Vector 45 Occ=0.000000D+00 E= 6.163289D-03
MO Center= -1.1D+00, 1.1D+00, -5.4D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.379460 4 C s 198 1.616034 8 C s
159 -1.484755 6 C s 131 1.389979 5 C px
344 -1.303994 16 H s 102 0.878240 4 C px
178 -0.709683 7 H s 43 0.685653 2 C s
364 0.624482 18 H s 314 -0.586206 13 H s
Vector 46 Occ=0.000000D+00 E= 2.796150D-02
MO Center= 6.3D-01, 5.4D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.164457 4 C s 159 -6.708833 6 C s
130 -3.445730 5 C s 198 3.348215 8 C s
160 2.844189 6 C px 178 2.789759 7 H s
344 2.028387 16 H s 324 -1.876044 14 H s
364 -1.795654 18 H s 43 -1.413302 2 C s
Vector 47 Occ=0.000000D+00 E= 2.935811D-02
MO Center= 1.2D+00, -1.8D-03, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.200990 8 C s 314 -2.886108 13 H s
324 2.463033 14 H s 354 -2.344143 17 H s
130 -2.240989 5 C s 344 2.138680 16 H s
103 2.051063 4 C py 334 -1.941436 15 H s
43 1.854195 2 C s 133 1.195287 5 C pz
Vector 48 Occ=0.000000D+00 E= 3.564790D-02
MO Center= -3.3D-01, 6.3D-02, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.456068 2 C s 130 -3.565567 5 C s
344 3.440275 16 H s 374 -2.443941 19 H s
159 -2.292488 6 C s 304 -2.293228 12 H s
334 -1.869308 15 H s 133 1.782842 5 C pz
314 1.730735 13 H s 198 1.427254 8 C s
Vector 49 Occ=0.000000D+00 E= 4.187167D-02
MO Center= 5.1D-01, 6.9D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.197638 15 H s 178 -4.407852 7 H s
314 -4.329552 13 H s 103 4.000003 4 C py
324 3.806926 14 H s 43 3.238086 2 C s
132 -3.158220 5 C py 162 3.088570 6 C pz
101 -2.644930 4 C s 133 -2.496113 5 C pz
Vector 50 Occ=0.000000D+00 E= 5.308389D-02
MO Center= 2.3D-01, -4.5D-04, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.728849 8 C s 161 4.054184 6 C py
285 -3.177822 11 N s 160 2.762850 6 C px
200 2.771058 8 C py 131 -2.714860 5 C px
101 -2.608848 4 C s 364 -2.194050 18 H s
130 -2.078081 5 C s 344 -1.631460 16 H s
Vector 51 Occ=0.000000D+00 E= 6.292786D-02
MO Center= 3.3D-01, 3.8D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.522595 2 C s 101 -4.921571 4 C s
285 -4.844299 11 N s 159 4.359147 6 C s
344 -4.287462 16 H s 160 3.839265 6 C px
324 3.119980 14 H s 131 3.029801 5 C px
46 -2.834022 2 C pz 102 2.536859 4 C px
Vector 52 Occ=0.000000D+00 E= 7.480574D-02
MO Center= -2.4D-01, 7.2D-02, -6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.164062 4 C s 43 -4.704548 2 C s
324 -4.569812 14 H s 178 -3.673816 7 H s
314 3.441897 13 H s 130 3.364910 5 C s
103 -2.833940 4 C py 162 2.458479 6 C pz
304 2.340226 12 H s 344 2.116578 16 H s
Vector 53 Occ=0.000000D+00 E= 7.761666D-02
MO Center= 9.5D-01, -8.6D-02, -6.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.606051 11 N s 160 -4.353054 6 C px
374 3.357199 19 H s 130 -2.748709 5 C s
178 2.472276 7 H s 314 2.261410 13 H s
101 -2.023735 4 C s 131 -1.981383 5 C px
159 -1.899105 6 C s 200 -1.904143 8 C py
Vector 54 Occ=0.000000D+00 E= 8.482533D-02
MO Center= -3.0D-02, 1.0D-01, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.492767 4 C s 43 -10.182715 2 C s
198 -9.334381 8 C s 159 -6.187340 6 C s
160 -6.178658 6 C px 285 4.665111 11 N s
131 4.485987 5 C px 161 -4.090365 6 C py
130 3.814632 5 C s 200 -3.742304 8 C py
Vector 55 Occ=0.000000D+00 E= 8.919647D-02
MO Center= 1.9D-01, 5.4D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.340400 4 C s 159 -5.089051 6 C s
161 -3.658776 6 C py 104 2.782297 4 C pz
102 2.192125 4 C px 160 2.174778 6 C px
43 -1.921863 2 C s 200 1.829928 8 C py
72 -1.668953 3 O s 131 1.490250 5 C px
Vector 56 Occ=0.000000D+00 E= 9.374667D-02
MO Center= 3.7D-01, 2.0D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.723339 8 C s 160 3.594895 6 C px
104 -2.186765 4 C pz 43 2.009653 2 C s
285 -1.991950 11 N s 286 1.730605 11 N px
201 1.703597 8 C pz 162 -1.476263 6 C pz
364 -1.346715 18 H s 161 1.306575 6 C py
Vector 57 Occ=0.000000D+00 E= 9.836129D-02
MO Center= 1.2D-02, 1.3D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.179929 8 C s 43 8.405553 2 C s
130 -7.504677 5 C s 159 -6.619087 6 C s
161 3.820174 6 C py 101 3.634947 4 C s
200 3.340294 8 C py 160 -2.729398 6 C px
104 -2.624404 4 C pz 314 -2.564363 13 H s
Vector 58 Occ=0.000000D+00 E= 1.023744D-01
MO Center= 3.4D-01, 1.2D+00, -6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.828145 5 C s 334 -4.527581 15 H s
198 -4.469798 8 C s 43 4.440412 2 C s
159 4.386497 6 C s 344 -3.711774 16 H s
199 -3.363918 8 C px 131 2.998410 5 C px
101 2.870683 4 C s 314 -2.341174 13 H s
Vector 59 Occ=0.000000D+00 E= 1.044316D-01
MO Center= -3.7D-01, -3.6D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.340350 4 C s 159 -11.582465 6 C s
198 9.862988 8 C s 131 5.964689 5 C px
162 5.548148 6 C pz 130 -5.134426 5 C s
43 -4.775926 2 C s 285 3.938553 11 N s
102 3.515075 4 C px 160 -3.431965 6 C px
Vector 60 Occ=0.000000D+00 E= 1.129635D-01
MO Center= 2.6D-01, 2.3D-01, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.037491 6 C s 101 16.863909 4 C s
43 -9.474864 2 C s 130 -7.962813 5 C s
178 5.865025 7 H s 131 4.877644 5 C px
198 4.076061 8 C s 102 2.730143 4 C px
285 2.595074 11 N s 199 2.490468 8 C px
Vector 61 Occ=0.000000D+00 E= 1.196582D-01
MO Center= 4.3D-01, 1.0D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.073367 8 C s 43 -8.670522 2 C s
161 7.252684 6 C py 133 -5.892860 5 C pz
101 5.574248 4 C s 104 5.245038 4 C pz
159 -5.268254 6 C s 130 -4.559831 5 C s
344 -4.492977 16 H s 103 -3.926693 4 C py
Vector 62 Occ=0.000000D+00 E= 1.262036D-01
MO Center= -1.3D-01, 7.2D-01, 3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.950050 4 C s 159 -10.613359 6 C s
131 7.563622 5 C px 130 -7.147119 5 C s
178 -6.438000 7 H s 162 5.979782 6 C pz
43 5.248316 2 C s 198 4.868819 8 C s
314 4.664181 13 H s 103 -4.142852 4 C py
Vector 63 Occ=0.000000D+00 E= 1.310352D-01
MO Center= 4.1D-01, 3.1D-02, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.410662 8 C s 159 -13.281997 6 C s
130 -12.007404 5 C s 43 -7.398625 2 C s
101 7.341520 4 C s 334 -6.731699 15 H s
161 6.447690 6 C py 132 5.528626 5 C py
200 4.929419 8 C py 344 4.859002 16 H s
Vector 64 Occ=0.000000D+00 E= 1.346682D-01
MO Center= -4.0D-01, 5.8D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.669404 4 C s 159 -9.694955 6 C s
103 -7.654491 4 C py 324 -7.014620 14 H s
198 5.648280 8 C s 314 5.075106 13 H s
130 -4.534659 5 C s 102 4.168882 4 C px
131 3.793196 5 C px 45 3.229225 2 C py
Vector 65 Occ=0.000000D+00 E= 1.393877D-01
MO Center= 1.1D+00, 3.2D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.949429 6 C s 130 11.360522 5 C s
285 -7.456360 11 N s 43 -6.645437 2 C s
160 6.352627 6 C px 178 -6.060912 7 H s
198 -6.035294 8 C s 131 -5.752311 5 C px
102 -5.289347 4 C px 334 4.771364 15 H s
Vector 66 Occ=0.000000D+00 E= 1.409733D-01
MO Center= -2.4D-01, 2.0D-01, -9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 7.936351 16 H s 324 -7.156007 14 H s
133 6.945248 5 C pz 43 6.461663 2 C s
161 -5.101539 6 C py 178 5.109001 7 H s
101 5.056306 4 C s 160 4.899384 6 C px
159 -4.801069 6 C s 162 -4.163121 6 C pz
Vector 67 Occ=0.000000D+00 E= 1.435781D-01
MO Center= 6.9D-01, 1.4D-01, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.957623 4 C s 159 -22.362328 6 C s
198 18.214990 8 C s 43 -13.574144 2 C s
130 -11.352713 5 C s 161 6.788524 6 C py
162 5.719013 6 C pz 104 4.850121 4 C pz
199 4.505639 8 C px 102 4.269631 4 C px
Vector 68 Occ=0.000000D+00 E= 1.469172D-01
MO Center= -8.8D-02, 2.4D-01, -1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.260019 2 C s 101 -12.725962 4 C s
130 -12.138462 5 C s 198 10.437694 8 C s
199 5.863561 8 C px 46 -5.692983 2 C pz
104 -4.858637 4 C pz 133 -4.591473 5 C pz
324 4.425155 14 H s 314 -4.355544 13 H s
Vector 69 Occ=0.000000D+00 E= 1.510343D-01
MO Center= 4.4D-01, 6.5D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.806196 8 C s 43 4.274038 2 C s
101 -4.090493 4 C s 130 -3.782411 5 C s
161 3.660533 6 C py 102 3.419525 4 C px
314 3.375597 13 H s 45 -3.162162 2 C py
324 3.158761 14 H s 14 -2.872597 1 O s
Vector 70 Occ=0.000000D+00 E= 1.576810D-01
MO Center= -3.0D-01, 7.3D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.325716 2 C s 130 -15.463522 5 C s
159 -11.619808 6 C s 102 9.651442 4 C px
132 -6.982155 5 C py 334 6.559096 15 H s
160 5.318685 6 C px 46 -5.106142 2 C pz
324 5.102088 14 H s 304 -4.837232 12 H s
Vector 71 Occ=0.000000D+00 E= 1.601684D-01
MO Center= -9.6D-03, 6.8D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.353658 2 C s 198 -14.793747 8 C s
161 -10.514955 6 C py 103 -6.927181 4 C py
314 6.573485 13 H s 102 6.282960 4 C px
133 6.191979 5 C pz 104 -5.715518 4 C pz
131 5.233512 5 C px 46 -4.710668 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.685578D-01
MO Center= 1.1D+00, 4.9D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.169839 2 C s 101 -15.833185 4 C s
132 7.793889 5 C py 104 -7.668073 4 C pz
159 5.258090 6 C s 198 4.870456 8 C s
334 -4.819157 15 H s 130 -4.786445 5 C s
162 -3.528975 6 C pz 46 -3.465931 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.825301D-01
MO Center= 6.1D-01, -3.8D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.741743 4 C s 198 -15.623738 8 C s
159 -12.123655 6 C s 131 9.677114 5 C px
43 -8.657599 2 C s 285 7.818281 11 N s
161 -7.770319 6 C py 132 -7.550818 5 C py
162 6.357887 6 C pz 102 5.488550 4 C px
Vector 74 Occ=0.000000D+00 E= 1.901273D-01
MO Center= 6.6D-01, 1.1D+00, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.673235 4 C s 159 -26.427670 6 C s
131 16.779406 5 C px 130 -11.117630 5 C s
102 10.844136 4 C px 132 -6.669503 5 C py
43 5.573037 2 C s 198 4.997340 8 C s
103 3.906114 4 C py 133 3.758831 5 C pz
Vector 75 Occ=0.000000D+00 E= 1.985585D-01
MO Center= -1.4D-01, 1.1D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.645307 4 C s 198 22.047189 8 C s
159 -16.424534 6 C s 43 -11.470627 2 C s
130 -10.022932 5 C s 104 7.272992 4 C pz
161 7.156242 6 C py 162 6.400321 6 C pz
178 -5.711084 7 H s 200 5.297985 8 C py
Vector 76 Occ=0.000000D+00 E= 2.104083D-01
MO Center= 2.1D-01, 1.7D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.296034 4 C s 161 -11.121824 6 C py
43 -9.107876 2 C s 198 -8.580406 8 C s
133 8.335821 5 C pz 130 6.403838 5 C s
344 4.996290 16 H s 131 4.723174 5 C px
162 3.489382 6 C pz 159 -3.365487 6 C s
Vector 77 Occ=0.000000D+00 E= 2.124452D-01
MO Center= 5.5D-01, -1.7D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.762436 4 C s 43 -12.800667 2 C s
198 -12.379191 8 C s 130 10.365276 5 C s
161 -9.639332 6 C py 131 8.321708 5 C px
132 -7.965531 5 C py 159 -6.564798 6 C s
162 6.559377 6 C pz 160 5.354538 6 C px
Vector 78 Occ=0.000000D+00 E= 2.153961D-01
MO Center= 6.2D-01, 2.8D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.931449 8 C s 101 19.078455 4 C s
159 -16.623806 6 C s 161 11.322539 6 C py
43 -11.138966 2 C s 130 -11.192660 5 C s
131 7.148931 5 C px 162 7.149275 6 C pz
285 -6.230050 11 N s 200 5.281667 8 C py
Vector 79 Occ=0.000000D+00 E= 2.189737D-01
MO Center= -3.1D-01, 8.5D-02, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.323321 2 C s 101 -22.147680 4 C s
104 -10.976635 4 C pz 162 -7.568348 6 C pz
130 -7.030486 5 C s 46 -6.555209 2 C pz
133 6.176377 5 C pz 132 5.210245 5 C py
159 4.249542 6 C s 178 4.120688 7 H s
Vector 80 Occ=0.000000D+00 E= 2.314456D-01
MO Center= 9.3D-02, -1.8D-02, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.402784 8 C s 130 16.990615 5 C s
159 16.051387 6 C s 43 -13.340933 2 C s
131 -8.212846 5 C px 102 -7.628903 4 C px
161 -6.140354 6 C py 104 5.046901 4 C pz
178 -4.629292 7 H s 101 -3.802289 4 C s
Vector 81 Occ=0.000000D+00 E= 2.373625D-01
MO Center= 6.8D-01, -2.6D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.478918 8 C s 43 9.506989 2 C s
133 -6.774780 5 C pz 178 -6.081760 7 H s
162 5.841487 6 C pz 130 -5.734534 5 C s
161 5.444355 6 C py 103 4.538814 4 C py
344 -4.156402 16 H s 97 3.345227 4 C s
Vector 82 Occ=0.000000D+00 E= 2.450831D-01
MO Center= -1.1D-01, 4.4D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.153023 2 C s 130 -13.110762 5 C s
131 10.978958 5 C px 159 -10.597714 6 C s
102 9.951560 4 C px 46 -6.902770 2 C pz
104 -6.250125 4 C pz 160 5.917435 6 C px
14 -4.141572 1 O s 44 3.933873 2 C px
Vector 83 Occ=0.000000D+00 E= 2.527854D-01
MO Center= -3.9D-01, 3.0D-01, -4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -23.214189 4 C s 43 23.053334 2 C s
159 14.435838 6 C s 103 7.918711 4 C py
285 -6.754266 11 N s 160 6.603071 6 C px
104 -4.947673 4 C pz 133 -4.862682 5 C pz
314 -4.730849 13 H s 46 -4.538538 2 C pz
Vector 84 Occ=0.000000D+00 E= 2.672438D-01
MO Center= 2.8D-01, -9.5D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.893837 2 C s 198 14.449075 8 C s
130 -8.671878 5 C s 101 -8.384741 4 C s
126 -6.092591 5 C s 324 -5.535945 14 H s
160 4.700180 6 C px 200 4.711721 8 C py
103 -4.377257 4 C py 178 -4.322988 7 H s
Vector 85 Occ=0.000000D+00 E= 2.709684D-01
MO Center= -6.6D-01, -2.7D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.872614 4 C s 159 -22.733840 6 C s
198 19.815825 8 C s 130 -14.743338 5 C s
161 5.770754 6 C py 43 -5.500977 2 C s
102 5.023242 4 C px 200 4.783238 8 C py
178 4.712774 7 H s 160 4.529230 6 C px
Vector 86 Occ=0.000000D+00 E= 2.735976D-01
MO Center= 1.4D-01, -6.2D-01, -5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.104937 8 C s 130 -8.371344 5 C s
159 -6.581368 6 C s 161 5.945230 6 C py
285 5.389777 11 N s 43 -4.860231 2 C s
104 3.971126 4 C pz 101 3.611240 4 C s
103 -3.504665 4 C py 314 3.140801 13 H s
Vector 87 Occ=0.000000D+00 E= 2.764717D-01
MO Center= 2.7D-01, -3.4D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.518435 6 C s 130 21.912670 5 C s
198 -19.154451 8 C s 285 -17.612679 11 N s
101 -13.276937 4 C s 160 10.545647 6 C px
161 -7.220541 6 C py 199 -6.325315 8 C px
200 -4.192676 8 C py 194 -3.937927 8 C s
Vector 88 Occ=0.000000D+00 E= 2.842130D-01
MO Center= 1.4D-01, -7.4D-01, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.795793 4 C s 159 -32.592158 6 C s
198 17.100230 8 C s 130 -16.418590 5 C s
43 -12.751787 2 C s 131 12.111930 5 C px
162 10.453006 6 C pz 132 -7.418201 5 C py
160 -7.063044 6 C px 102 6.986563 4 C px
Vector 89 Occ=0.000000D+00 E= 2.908662D-01
MO Center= 2.5D-01, -5.1D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.563112 6 C s 103 5.293581 4 C py
101 -4.746258 4 C s 130 3.867063 5 C s
126 3.181538 5 C s 324 3.080528 14 H s
285 -2.973791 11 N s 314 -2.846189 13 H s
323 2.788559 14 H s 288 -2.449413 11 N pz
Vector 90 Occ=0.000000D+00 E= 2.917644D-01
MO Center= 1.5D-01, -1.6D+00, -6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 11.183727 11 N s 160 -8.827370 6 C px
162 8.154331 6 C pz 101 7.819006 4 C s
159 -7.688535 6 C s 131 5.925060 5 C px
198 -4.247267 8 C s 130 -3.967450 5 C s
132 -3.881433 5 C py 201 -3.878798 8 C pz
Vector 91 Occ=0.000000D+00 E= 2.967143D-01
MO Center= -7.3D-01, -2.5D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.950181 4 C s 159 -16.706866 6 C s
198 13.501526 8 C s 43 -10.892991 2 C s
130 -9.640212 5 C s 160 8.834178 6 C px
200 4.341637 8 C py 161 3.813747 6 C py
324 -3.772019 14 H s 304 3.420572 12 H s
Vector 92 Occ=0.000000D+00 E= 3.053472D-01
MO Center= -4.9D-01, 5.3D-02, 6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.944749 8 C s 43 -16.101487 2 C s
101 13.533644 4 C s 159 -10.337999 6 C s
161 10.334341 6 C py 130 -6.135804 5 C s
103 5.950034 4 C py 160 -4.515449 6 C px
303 4.436065 12 H s 285 4.353922 11 N s
Vector 93 Occ=0.000000D+00 E= 3.075409D-01
MO Center= -8.4D-01, 9.8D-01, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.203938 4 C s 43 -27.719181 2 C s
159 -27.191080 6 C s 198 10.588941 8 C s
162 9.461407 6 C pz 104 7.805274 4 C pz
46 7.429724 2 C pz 103 -6.004854 4 C py
131 5.871071 5 C px 285 5.576992 11 N s
Vector 94 Occ=0.000000D+00 E= 3.191068D-01
MO Center= -1.0D+00, 3.4D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.675870 4 C s 159 -21.461061 6 C s
198 14.005826 8 C s 131 7.889972 5 C px
43 -7.833805 2 C s 102 7.353427 4 C px
130 -5.862649 5 C s 162 5.673185 6 C pz
132 -4.404703 5 C py 199 4.220517 8 C px
Vector 95 Occ=0.000000D+00 E= 3.286875D-01
MO Center= -1.0D+00, -2.7D-01, 7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.416695 6 C px 198 6.648959 8 C s
159 5.948830 6 C s 131 -5.813015 5 C px
103 5.082855 4 C py 303 -4.987369 12 H s
314 -4.359333 13 H s 285 -4.174628 11 N s
14 4.108853 1 O s 46 4.084176 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.314822D-01
MO Center= -9.5D-01, 4.3D-01, 7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.548081 4 C s 159 -7.949169 6 C s
198 7.451717 8 C s 256 -5.812215 10 O s
103 -5.405885 4 C py 43 -5.021669 2 C s
178 4.479251 7 H s 285 -4.332036 11 N s
162 -3.950524 6 C pz 353 3.745760 17 H s
Vector 97 Occ=0.000000D+00 E= 3.425521D-01
MO Center= -6.5D-01, 7.6D-01, -3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.553294 2 C s 130 -11.219335 5 C s
285 8.923909 11 N s 159 -8.541982 6 C s
72 -5.955576 3 O s 102 5.458537 4 C px
198 5.390856 8 C s 103 5.265655 4 C py
131 5.081859 5 C px 46 -3.949184 2 C pz
Vector 98 Occ=0.000000D+00 E= 3.489889D-01
MO Center= 4.5D-01, -4.5D-01, -9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 14.516620 11 N s 159 9.974918 6 C s
130 8.640952 5 C s 160 -7.993928 6 C px
43 -7.919156 2 C s 198 -5.170772 8 C s
227 -4.099550 9 O s 303 4.042083 12 H s
373 -3.700795 19 H s 199 -3.574817 8 C px
Vector 99 Occ=0.000000D+00 E= 3.570243D-01
MO Center= -4.8D-01, 6.2D-01, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.435032 6 C s 130 31.417941 5 C s
285 -15.001442 11 N s 198 -13.970496 8 C s
43 -13.098568 2 C s 101 -11.747838 4 C s
102 -9.243552 4 C px 178 -6.900595 7 H s
14 6.857494 1 O s 46 5.136864 2 C pz
Vector 100 Occ=0.000000D+00 E= 3.650266D-01
MO Center= -3.7D-01, -5.2D-03, -6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.356148 4 C s 43 -18.817277 2 C s
130 15.206907 5 C s 198 -9.520078 8 C s
104 6.822088 4 C pz 162 5.475412 6 C pz
132 -4.794622 5 C py 103 -4.714183 4 C py
46 4.412682 2 C pz 323 -4.390148 14 H s
Vector 101 Occ=0.000000D+00 E= 3.714002D-01
MO Center= 1.8D-01, -8.4D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.726052 4 C s 198 -19.874207 8 C s
43 -19.405914 2 C s 256 13.409508 10 O s
159 -11.929386 6 C s 130 10.147489 5 C s
285 9.147753 11 N s 132 -9.069844 5 C py
104 7.855033 4 C pz 353 -7.823401 17 H s
Vector 102 Occ=0.000000D+00 E= 3.839815D-01
MO Center= -5.0D-01, 5.8D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.772125 2 C s 159 7.798540 6 C s
132 7.331978 5 C py 161 -5.978397 6 C py
198 -5.929738 8 C s 130 5.774926 5 C s
334 -5.769256 15 H s 133 5.267109 5 C pz
162 -5.035779 6 C pz 256 -4.194365 10 O s
Vector 103 Occ=0.000000D+00 E= 3.963936D-01
MO Center= -1.5D-01, 1.1D-01, 8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.014175 4 C s 159 -21.581163 6 C s
43 -14.247503 2 C s 285 10.458259 11 N s
131 9.932830 5 C px 102 7.400578 4 C px
198 -6.443007 8 C s 14 5.812277 1 O s
39 -5.026228 2 C s 303 -4.579790 12 H s
Vector 104 Occ=0.000000D+00 E= 4.012645D-01
MO Center= -1.9D-01, -3.2D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.979809 2 C s 14 -12.594349 1 O s
131 7.810905 5 C px 102 7.523029 4 C px
303 6.622045 12 H s 256 -5.813569 10 O s
159 -5.457696 6 C s 161 -5.423320 6 C py
285 4.990420 11 N s 46 -4.769466 2 C pz
Vector 105 Occ=0.000000D+00 E= 4.125881D-01
MO Center= 1.9D-01, -6.5D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.312784 2 C s 285 -13.472387 11 N s
160 8.340085 6 C px 14 -7.855373 1 O s
199 -7.640177 8 C px 256 6.370509 10 O s
101 -6.028005 4 C s 227 -5.994883 9 O s
104 -5.775541 4 C pz 303 5.140347 12 H s
Vector 106 Occ=0.000000D+00 E= 4.232473D-01
MO Center= -4.9D-01, 4.9D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.164320 2 C s 101 -8.973888 4 C s
39 8.546050 2 C s 103 8.498419 4 C py
14 -7.738238 1 O s 72 -6.348700 3 O s
285 -6.146487 11 N s 132 -4.950645 5 C py
46 -4.846847 2 C pz 314 -4.852630 13 H s
Vector 107 Occ=0.000000D+00 E= 4.356919D-01
MO Center= -3.9D-01, 5.6D-01, -4.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.846205 4 C s 159 -23.315261 6 C s
131 10.613245 5 C px 130 -9.939210 5 C s
285 7.616515 11 N s 97 7.575787 4 C s
198 6.517816 8 C s 132 -4.919361 5 C py
102 4.804104 4 C px 103 4.571596 4 C py
Vector 108 Occ=0.000000D+00 E= 4.454772D-01
MO Center= 1.1D-02, 7.1D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.946937 8 C s 126 7.026097 5 C s
14 6.112551 1 O s 161 5.254702 6 C py
200 4.829521 8 C py 132 4.466586 5 C py
130 -4.393956 5 C s 155 3.956145 6 C s
72 -3.818879 3 O s 285 -3.652088 11 N s
Vector 109 Occ=0.000000D+00 E= 4.648607D-01
MO Center= 8.2D-01, -1.6D-01, -1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.733614 4 C s 198 -19.564665 8 C s
161 -11.293110 6 C py 155 -7.997928 6 C s
159 -7.869542 6 C s 133 6.924855 5 C pz
256 6.784776 10 O s 131 6.736070 5 C px
285 6.408982 11 N s 130 5.726788 5 C s
Vector 110 Occ=0.000000D+00 E= 4.703817D-01
MO Center= -3.5D-01, 5.5D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.285602 8 C s 101 -10.360040 4 C s
103 7.351162 4 C py 227 -6.574120 9 O s
126 5.904683 5 C s 159 5.563577 6 C s
161 5.235054 6 C py 72 5.139842 3 O s
285 -4.490165 11 N s 314 -4.156207 13 H s
Vector 111 Occ=0.000000D+00 E= 4.781350D-01
MO Center= -8.3D-01, 6.2D-01, 2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.145705 2 C s 39 9.882775 2 C s
14 -9.739314 1 O s 72 -5.250876 3 O s
102 4.549291 4 C px 155 4.443532 6 C s
130 -4.349888 5 C s 227 -4.016535 9 O s
46 -3.791195 2 C pz 97 3.764859 4 C s
Vector 112 Occ=0.000000D+00 E= 4.844906D-01
MO Center= 1.5D-01, 6.4D-01, -3.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.645651 4 C s 159 -9.536301 6 C s
133 6.869044 5 C pz 43 -6.782922 2 C s
97 6.710479 4 C s 155 5.493935 6 C s
131 5.027001 5 C px 162 4.577075 6 C pz
161 -4.329860 6 C py 102 3.987606 4 C px
Vector 113 Occ=0.000000D+00 E= 4.969897D-01
MO Center= 5.7D-01, 1.9D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.507235 2 C s 101 10.075908 4 C s
159 -9.884375 6 C s 130 -9.269581 5 C s
198 8.695217 8 C s 14 -6.558282 1 O s
126 6.422870 5 C s 155 -5.917434 6 C s
194 5.508692 8 C s 131 5.204524 5 C px
Vector 114 Occ=0.000000D+00 E= 5.122366D-01
MO Center= 2.9D-01, 1.3D-02, -2.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.286475 8 C s 130 -12.209300 5 C s
126 -8.483760 5 C s 159 -8.523307 6 C s
227 -8.119772 9 O s 161 7.426157 6 C py
155 7.308172 6 C s 194 7.316304 8 C s
200 5.652137 8 C py 132 3.389199 5 C py
center of mass
--------------
x = -0.11454554 y = -0.08295582 z = 0.11500482
moments of inertia (a.u.)
------------------
1473.513119532478 527.408587961962 425.473715817841
527.408587961962 1570.937268001650 -314.556661636905
425.473715817841 -314.556661636905 2278.869031156300
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.119882 2.442819 2.442819 -2.765756
1 0 1 0 0.352905 1.506150 1.506150 -2.659395
1 0 0 1 -1.235519 -3.035242 -3.035242 4.834965
2 2 0 0 -41.189042 -346.538326 -346.538326 651.887609
2 1 1 0 4.131341 135.649493 135.649493 -267.167645
2 1 0 1 4.758358 110.521153 110.521153 -216.283948
2 0 2 0 -53.997713 -312.471501 -312.471501 570.945289
2 0 1 1 -6.610121 -77.448276 -77.448276 148.286431
2 0 0 2 -46.943106 -128.044844 -128.044844 209.146582
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.572071 -0.011465 2.555604 -0.000385 0.004286 0.001320
2 C -3.009026 2.252674 1.568438 -0.001890 -0.001200 0.001350
3 O -3.150370 4.151495 2.807809 0.001514 -0.002827 -0.002769
4 C -2.108856 2.269818 -1.159963 -0.001765 0.002534 0.003270
5 C 0.781607 2.011211 -1.390399 -0.000716 0.002353 -0.003160
6 C 2.098332 -0.199610 -0.009943 -0.004399 0.000921 0.001350
7 H 1.815317 -0.032089 2.022868 0.002633 -0.000226 -0.000663
8 C 1.044195 -2.815461 -0.742668 0.000369 -0.001217 0.001610
9 O -1.187540 -3.333163 -0.659947 -0.001267 0.001518 -0.001008
10 O 2.777454 -4.474640 -1.470895 0.003711 -0.000161 0.000375
11 N 4.859086 -0.197369 -0.471622 0.001972 -0.002686 0.000615
12 H -3.113495 -1.361682 1.363086 0.000785 -0.002144 -0.001905
13 H -2.639352 4.086402 -1.955041 0.000434 -0.001100 0.000043
14 H -3.035531 0.800580 -2.257811 0.000717 0.000948 -0.000898
15 H 1.654540 3.729990 -0.674532 -0.000453 -0.001703 -0.000399
16 H 1.276480 1.867449 -3.385382 0.000821 -0.001050 0.002329
17 H 4.393092 -3.560799 -1.345736 -0.001974 -0.000355 -0.001362
18 H 5.820156 0.618297 0.966200 0.000584 0.001693 -0.000279
19 H 5.272148 0.804442 -2.050698 -0.000690 0.000414 0.000180
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.01 |
----------------------------------------
| WALL | 0.01 | 11.04 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -551.83361139 -6.3D-04 0.00397 0.00089 0.08204 0.28032 827.3
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 1.34059 -0.00224
2 Stretch 1 12 0.98368 0.00297
3 Stretch 2 3 1.20224 -0.00397
4 Stretch 2 4 1.52039 -0.00192
5 Stretch 4 5 1.54051 0.00066
6 Stretch 4 13 1.08624 -0.00110
7 Stretch 4 14 1.08741 -0.00052
8 Stretch 5 6 1.54527 0.00091
9 Stretch 5 15 1.08819 -0.00175
10 Stretch 5 16 1.09035 -0.00198
11 Stretch 6 7 1.08970 -0.00103
12 Stretch 6 8 1.54197 -0.00001
13 Stretch 6 11 1.48122 0.00175
14 Stretch 8 9 1.21313 0.00086
15 Stretch 8 10 1.32689 0.00183
16 Stretch 10 17 0.98448 -0.00198
17 Stretch 11 18 1.01186 0.00081
18 Stretch 11 19 1.01344 -0.00009
19 Bend 1 2 3 121.37046 0.00032
20 Bend 1 2 4 116.42392 0.00074
21 Bend 2 1 12 110.14275 -0.00003
22 Bend 2 4 5 112.68860 0.00031
23 Bend 2 4 13 106.98579 0.00027
24 Bend 2 4 14 111.21029 0.00009
25 Bend 3 2 4 122.17792 -0.00107
26 Bend 4 5 6 118.52521 0.00136
27 Bend 4 5 15 108.64357 -0.00015
28 Bend 4 5 16 108.74204 0.00009
29 Bend 5 4 13 107.73159 -0.00033
30 Bend 5 4 14 109.99560 -0.00025
31 Bend 5 6 7 110.06632 0.00040
32 Bend 5 6 8 113.43203 0.00023
33 Bend 5 6 11 111.47889 -0.00031
34 Bend 6 5 15 106.07056 -0.00076
35 Bend 6 5 16 107.25302 -0.00086
36 Bend 6 8 9 123.08137 -0.00067
37 Bend 6 8 10 114.64412 -0.00028
38 Bend 6 11 18 111.84190 0.00027
39 Bend 6 11 19 110.43497 -0.00081
40 Bend 7 6 8 105.75607 0.00015
41 Bend 7 6 11 107.35617 -0.00040
42 Bend 8 6 11 108.42428 -0.00009
43 Bend 8 10 17 104.81688 -0.00023
44 Bend 9 8 10 122.27429 0.00095
45 Bend 13 4 14 108.01510 -0.00010
46 Bend 15 5 16 107.06278 0.00024
47 Bend 18 11 19 106.76515 -0.00014
48 Torsion 1 2 4 5 -90.03301 -0.00005
49 Torsion 1 2 4 13 151.74655 0.00000
50 Torsion 1 2 4 14 34.00948 -0.00009
51 Torsion 2 4 5 6 52.24134 -0.00034
52 Torsion 2 4 5 15 -68.81585 -0.00017
53 Torsion 2 4 5 16 174.98562 -0.00042
54 Torsion 3 2 1 12 -171.66215 0.00015
55 Torsion 3 2 4 5 88.07602 -0.00028
56 Torsion 3 2 4 13 -30.14443 -0.00023
57 Torsion 3 2 4 14 -147.88149 -0.00031
58 Torsion 4 2 1 12 6.46331 -0.00011
59 Torsion 4 5 6 7 -62.13869 -0.00040
60 Torsion 4 5 6 8 56.11580 0.00021
61 Torsion 4 5 6 11 178.84724 0.00003
62 Torsion 5 6 8 9 -52.50234 -0.00011
63 Torsion 5 6 8 10 127.66159 -0.00057
64 Torsion 5 6 11 18 98.18166 -0.00044
65 Torsion 5 6 11 19 -20.56707 0.00010
66 Torsion 6 5 4 13 170.02336 -0.00004
67 Torsion 6 5 4 14 -72.46866 -0.00049
68 Torsion 6 8 10 17 0.18127 -0.00042
69 Torsion 7 6 5 15 60.22038 -0.00030
70 Torsion 7 6 5 16 174.37537 -0.00078
71 Torsion 7 6 8 9 68.21658 0.00062
72 Torsion 7 6 8 10 -111.61950 0.00016
73 Torsion 7 6 11 18 -22.43441 -0.00050
74 Torsion 7 6 11 19 -141.18315 0.00004
75 Torsion 8 6 5 15 178.47487 0.00032
76 Torsion 8 6 5 16 -67.37014 -0.00016
77 Torsion 8 6 11 18 -136.26176 -0.00043
78 Torsion 8 6 11 19 104.98951 0.00011
79 Torsion 9 8 6 11 -176.90512 0.00019
80 Torsion 9 8 10 17 -179.65628 -0.00088
81 Torsion 10 8 6 11 3.25881 -0.00027
82 Torsion 11 6 5 15 -58.79369 0.00013
83 Torsion 11 6 5 16 55.36131 -0.00035
84 Torsion 13 4 5 15 48.96617 0.00013
85 Torsion 13 4 5 16 -67.23236 -0.00012
86 Torsion 14 4 5 15 166.47415 -0.00032
87 Torsion 14 4 5 16 50.27562 -0.00057
Restricting large step in mode 1 eval= 5.6D-04 step=-4.4D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.79861E-06
Largest S eigenvalue : 6.79861E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.80D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 819.1
Time prior to 1st pass: 819.1
Grid integrated density: 78.000090828816
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8326195836 -1.12D+03 3.74D-04 8.10D-03 824.7
Grid integrated density: 78.000090817383
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8339201134 -1.30D-03 5.98D-05 1.46D-04 830.3
Grid integrated density: 78.000090561764
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8339104541 9.66D-06 3.34D-05 3.42D-04 835.9
Grid integrated density: 78.000090641271
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8339399396 -2.95D-05 9.26D-06 2.25D-05 841.6
Grid integrated density: 78.000090657408
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8339418020 -1.86D-06 3.06D-06 2.13D-06 847.2
Grid integrated density: 78.000090648002
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -551.8339420057 -2.04D-07 9.39D-07 2.23D-07 852.8
Total DFT energy = -551.833942005705
One electron energy = -1881.015286773689
Coulomb energy = 832.395862252231
Exchange-Corr. energy = -71.875689783962
Nuclear repulsion energy = 568.661172299715
Numeric. integr. density = 78.000090648002
Total iterative time = 33.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020218D+01
MO Center= -1.1D+00, 1.2D+00, -6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565207 4 C s 89 0.452877 4 C s
Vector 11 Occ=2.000000D+00 E=-1.136858D+00
MO Center= 8.5D-01, -1.9D+00, -5.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.407297 10 O s 219 0.250084 9 O s
252 0.250233 10 O s 190 0.226062 8 C s
Vector 12 Occ=2.000000D+00 E=-1.101228D+00
MO Center= -1.7D+00, 7.0D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406392 1 O s 64 0.253919 3 O s
10 0.246667 1 O s 35 0.229761 2 C s
68 0.151403 3 O s
Vector 13 Occ=2.000000D+00 E=-1.054747D+00
MO Center= 2.4D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413126 9 O s 248 -0.306657 10 O s
223 0.299230 9 O s 252 -0.191730 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019270D+00
MO Center= -1.7D+00, 1.2D+00, 1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406752 3 O s 6 -0.324363 1 O s
68 0.279452 3 O s 10 -0.205926 1 O s
Vector 15 Occ=2.000000D+00 E=-9.476870D-01
MO Center= 2.2D+00, 8.7D-04, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433698 11 N s 151 0.223793 6 C s
281 0.220322 11 N s 273 -0.150528 11 N s
Vector 16 Occ=2.000000D+00 E=-8.228276D-01
MO Center= 1.4D-01, 8.4D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313901 5 C s 93 0.267594 4 C s
277 -0.174781 11 N s
Vector 17 Occ=2.000000D+00 E=-7.432702D-01
MO Center= 4.2D-01, 2.0D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.300054 6 C s 93 -0.256415 4 C s
277 -0.165165 11 N s 190 0.156960 8 C s
Vector 18 Occ=2.000000D+00 E=-6.728690D-01
MO Center= 1.3D-01, 4.9D-01, -3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299032 5 C s 93 -0.181581 4 C s
190 -0.178620 8 C s 35 -0.162956 2 C s
Vector 19 Occ=2.000000D+00 E=-6.348492D-01
MO Center= 9.9D-01, -1.7D+00, -5.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.282885 10 O px 190 -0.201343 8 C s
245 0.193582 10 O px 253 0.185504 10 O px
Vector 20 Occ=2.000000D+00 E=-6.111594D-01
MO Center= -1.3D+00, 8.3D-02, 8.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289061 1 O py 35 0.237780 2 C s
4 0.197509 1 O py 12 0.185468 1 O py
Vector 21 Occ=2.000000D+00 E=-5.779232D-01
MO Center= 1.4D+00, -2.4D-01, -1.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.177572 11 N pz 154 0.151683 6 C pz
Vector 22 Occ=2.000000D+00 E=-5.417522D-01
MO Center= 6.3D-01, 2.5D-01, -9.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -0.152363 11 N pz
Vector 23 Occ=2.000000D+00 E=-5.264422D-01
MO Center= 6.6D-01, -1.8D-02, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.199320 11 N px 152 -0.181106 6 C px
Vector 24 Occ=2.000000D+00 E=-5.060310D-01
MO Center= 3.6D-02, 2.2D-01, -4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.148107 5 C py 101 0.141585 4 C s
252 0.139560 10 O s
Vector 25 Occ=2.000000D+00 E=-4.941435D-01
MO Center= 2.0D-01, -4.5D-01, -2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.183362 9 O px
Vector 26 Occ=2.000000D+00 E=-4.817951D-01
MO Center= 2.7D-01, -8.6D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.197281 4 C s 220 0.167408 9 O px
223 -0.164242 9 O s
Vector 27 Occ=2.000000D+00 E=-4.649085D-01
MO Center= -2.4D-01, -1.6D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.174695 4 C s
Vector 28 Occ=2.000000D+00 E=-4.567899D-01
MO Center= -7.5D-01, 7.9D-01, 6.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.167025 3 O s 64 0.157480 3 O s
Vector 29 Occ=2.000000D+00 E=-4.475126D-01
MO Center= -6.2D-01, 1.0D+00, 4.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.189764 3 O s 66 0.178698 3 O py
64 0.150833 3 O s
Vector 30 Occ=2.000000D+00 E=-4.180701D-01
MO Center= -4.5D-03, -3.0D-01, -3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.140446 10 O py 252 -0.139664 10 O s
251 0.138204 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.063656D-01
MO Center= -1.5D-01, 7.7D-02, -4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.183272 5 C s 198 -0.173155 8 C s
159 0.162721 6 C s 250 0.158382 10 O py
Vector 32 Occ=2.000000D+00 E=-3.983526D-01
MO Center= -2.8D-01, 5.9D-01, 1.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.154172 5 C px
Vector 33 Occ=2.000000D+00 E=-3.934271D-01
MO Center= 1.6D-01, 2.7D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.138511 5 C pz 221 -0.136296 9 O py
332 -0.136834 15 H s 225 -0.134137 9 O py
176 0.132573 7 H s 342 0.132671 16 H s
43 0.130538 2 C s
Vector 34 Occ=2.000000D+00 E=-3.650387D-01
MO Center= -9.8D-01, 5.7D-01, 3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.237516 1 O pz 13 0.189910 1 O pz
5 0.164559 1 O pz 10 0.155733 1 O s
Vector 35 Occ=2.000000D+00 E=-3.500578D-01
MO Center= 3.1D-01, -1.8D+00, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.290003 9 O pz 251 -0.284593 10 O pz
255 -0.258926 10 O pz 226 0.254661 9 O pz
218 0.197861 9 O pz 247 -0.194129 10 O pz
101 -0.150526 4 C s
Vector 36 Occ=2.000000D+00 E=-3.339029D-01
MO Center= 1.3D+00, -5.3D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.253159 11 N py 283 0.246290 11 N py
221 0.198766 9 O py 225 0.186273 9 O py
275 0.175128 11 N py
Vector 37 Occ=2.000000D+00 E=-3.200130D-01
MO Center= -1.6D+00, 9.6D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.281770 3 O px 7 0.268772 1 O px
11 0.257086 1 O px 69 -0.244207 3 O px
61 -0.192622 3 O px 3 0.184310 1 O px
Vector 38 Occ=2.000000D+00 E=-2.974243D-01
MO Center= 5.7D-01, -9.0D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.276160 9 O py 225 0.264317 9 O py
279 -0.201099 11 N py 283 -0.195154 11 N py
217 0.191998 9 O py
Vector 39 Occ=2.000000D+00 E=-2.761136D-01
MO Center= -1.6D+00, 1.8D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.416789 4 C s 67 -0.330073 3 O pz
71 -0.301289 3 O pz 159 -0.262417 6 C s
63 -0.228626 3 O pz 43 -0.206260 2 C s
66 0.182175 3 O py 70 0.161866 3 O py
Vector 40 Occ=0.000000D+00 E=-4.182137D-02
MO Center= 1.9D+00, 6.8D-02, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.978658 6 C s 43 0.855876 2 C s
130 0.772770 5 C s 178 -0.674885 7 H s
364 -0.644277 18 H s 160 0.519489 6 C px
344 -0.486994 16 H s 281 0.476131 11 N s
334 -0.469789 15 H s 374 -0.453179 19 H s
Vector 41 Occ=0.000000D+00 E=-2.665662D-02
MO Center= 1.5D+00, -6.3D-01, -6.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.290999 6 C s 160 0.993689 6 C px
101 -0.855646 4 C s 374 -0.807033 19 H s
130 0.759324 5 C s 43 0.613438 2 C s
162 -0.613350 6 C pz 285 -0.563874 11 N s
344 -0.557189 16 H s 364 -0.545332 18 H s
Vector 42 Occ=0.000000D+00 E=-1.452666D-02
MO Center= 3.4D-01, 1.0D+00, -6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.480372 4 C s 344 -1.524969 16 H s
159 -1.232026 6 C s 314 -1.003945 13 H s
364 0.846112 18 H s 178 0.750080 7 H s
133 -0.659540 5 C pz 198 0.555328 8 C s
324 -0.434320 14 H s 97 0.383868 4 C s
Vector 43 Occ=0.000000D+00 E= 1.046481D-03
MO Center= 8.5D-01, 1.3D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.293965 8 C s 178 -2.029826 7 H s
374 1.615052 19 H s 162 1.101968 6 C pz
324 -1.010637 14 H s 43 1.004484 2 C s
130 -0.944919 5 C s 161 0.870489 6 C py
200 0.766589 8 C py 133 -0.629448 5 C pz
Vector 44 Occ=0.000000D+00 E= 4.952236D-03
MO Center= 1.0D+00, 1.3D+00, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.286084 5 C s 334 -2.151386 15 H s
198 -1.908971 8 C s 314 -1.867516 13 H s
159 1.580448 6 C s 354 1.335044 17 H s
103 1.303232 4 C py 133 0.915336 5 C pz
199 -0.860214 8 C px 285 -0.862387 11 N s
Vector 45 Occ=0.000000D+00 E= 5.724778D-03
MO Center= -4.4D-01, 3.5D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.371529 4 C s 198 2.676319 8 C s
159 -2.180256 6 C s 344 -1.613045 16 H s
131 1.232983 5 C px 130 -1.024549 5 C s
133 -0.910575 5 C pz 354 -0.865849 17 H s
102 0.836481 4 C px 178 -0.825455 7 H s
Vector 46 Occ=0.000000D+00 E= 2.800725D-02
MO Center= 6.9D-01, 5.4D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.305179 4 C s 159 -6.595418 6 C s
130 -3.265700 5 C s 198 3.063666 8 C s
160 2.911153 6 C px 178 2.849651 7 H s
344 1.972178 16 H s 364 -1.805215 18 H s
324 -1.777714 14 H s 43 -1.592519 2 C s
Vector 47 Occ=0.000000D+00 E= 2.955198D-02
MO Center= 1.2D+00, -1.0D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.293062 8 C s 314 -2.807443 13 H s
324 2.386051 14 H s 354 -2.339868 17 H s
130 -2.292542 5 C s 344 2.279469 16 H s
334 -2.053989 15 H s 43 1.982157 2 C s
103 1.981154 4 C py 133 1.263541 5 C pz
Vector 48 Occ=0.000000D+00 E= 3.513698D-02
MO Center= -3.4D-01, 7.4D-02, -3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.175934 2 C s 130 -3.744660 5 C s
344 3.368830 16 H s 159 -2.811596 6 C s
374 -2.409036 19 H s 304 -2.250105 12 H s
314 1.845513 13 H s 334 -1.731843 15 H s
133 1.695573 5 C pz 324 -1.686820 14 H s
Vector 49 Occ=0.000000D+00 E= 4.202576D-02
MO Center= 5.0D-01, 7.2D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.214778 15 H s 178 -4.343723 7 H s
314 -4.356515 13 H s 103 4.046747 4 C py
324 3.885696 14 H s 43 3.482620 2 C s
132 -3.143840 5 C py 162 2.986716 6 C pz
101 -2.961053 4 C s 133 -2.463954 5 C pz
Vector 50 Occ=0.000000D+00 E= 5.330153D-02
MO Center= 2.2D-01, -1.3D-02, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.354401 8 C s 161 3.822476 6 C py
285 -3.179712 11 N s 160 2.867360 6 C px
131 -2.760221 5 C px 200 2.755500 8 C py
101 -2.325207 4 C s 364 -2.199473 18 H s
130 -1.793247 5 C s 304 -1.541465 12 H s
Vector 51 Occ=0.000000D+00 E= 6.243559D-02
MO Center= 2.8D-01, 3.6D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.673588 2 C s 101 -5.042830 4 C s
285 -4.785139 11 N s 159 4.277907 6 C s
344 -4.253381 16 H s 160 3.820051 6 C px
324 3.173935 14 H s 131 2.966420 5 C px
46 -2.822139 2 C pz 102 2.493803 4 C px
Vector 52 Occ=0.000000D+00 E= 7.531086D-02
MO Center= -1.8D-01, 1.4D-01, -4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.525228 4 C s 43 -4.612587 2 C s
324 -4.209987 14 H s 178 -4.163238 7 H s
130 3.829426 5 C s 314 3.137464 13 H s
162 2.681943 6 C pz 103 -2.561769 4 C py
304 2.439827 12 H s 160 2.001073 6 C px
Vector 53 Occ=0.000000D+00 E= 7.757498D-02
MO Center= 9.0D-01, -1.5D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.478549 11 N s 160 -4.203411 6 C px
374 3.213149 19 H s 314 2.625115 13 H s
130 -2.368012 5 C s 178 2.272486 7 H s
200 -2.045878 8 C py 103 -2.007657 4 C py
131 -1.953255 5 C px 159 -1.840522 6 C s
Vector 54 Occ=0.000000D+00 E= 8.482366D-02
MO Center= -9.3D-03, 1.4D-01, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.874828 4 C s 43 -10.199434 2 C s
198 -8.776750 8 C s 159 -6.593415 6 C s
160 -6.245462 6 C px 285 4.722604 11 N s
131 4.534268 5 C px 161 -3.803793 6 C py
200 -3.549827 8 C py 130 3.353840 5 C s
Vector 55 Occ=0.000000D+00 E= 8.938037D-02
MO Center= 1.6D-01, 5.3D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.993023 4 C s 159 -5.015100 6 C s
161 -3.577077 6 C py 104 2.794000 4 C pz
102 2.180478 4 C px 160 1.917434 6 C px
200 1.874073 8 C py 43 -1.677156 2 C s
72 -1.651944 3 O s 131 1.420255 5 C px
Vector 56 Occ=0.000000D+00 E= 9.325891D-02
MO Center= 3.9D-01, 1.2D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.625207 8 C s 160 3.644674 6 C px
43 2.706367 2 C s 104 -2.356796 4 C pz
285 -2.101162 11 N s 201 1.753272 8 C pz
286 1.735509 11 N px 101 1.619144 4 C s
324 -1.551161 14 H s 130 -1.542922 5 C s
Vector 57 Occ=0.000000D+00 E= 9.841151D-02
MO Center= -1.0D-02, 1.4D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.567324 8 C s 130 -8.248139 5 C s
43 8.114709 2 C s 159 -6.849697 6 C s
161 4.161562 6 C py 200 3.505430 8 C py
160 -3.081988 6 C px 46 -2.783516 2 C pz
101 2.700687 4 C s 104 -2.578195 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.023058D-01
MO Center= 2.8D-01, 1.3D+00, -7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.472432 5 C s 43 4.726125 2 C s
334 -4.600783 15 H s 101 4.425358 4 C s
344 -3.791858 16 H s 131 3.541038 5 C px
199 -2.981934 8 C px 159 2.680196 6 C s
198 -2.645329 8 C s 314 -2.572605 13 H s
Vector 59 Occ=0.000000D+00 E= 1.048582D-01
MO Center= -3.8D-01, -4.1D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.402440 4 C s 159 -12.239565 6 C s
198 10.059270 8 C s 131 5.979640 5 C px
130 -5.920913 5 C s 162 5.714702 6 C pz
43 -4.853066 2 C s 285 4.172714 11 N s
160 -3.899526 6 C px 102 3.682715 4 C px
Vector 60 Occ=0.000000D+00 E= 1.125366D-01
MO Center= 2.6D-01, 1.5D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.730686 6 C s 101 15.907691 4 C s
43 -8.849000 2 C s 130 -8.171756 5 C s
178 5.874253 7 H s 131 4.959505 5 C px
198 3.382580 8 C s 102 2.828049 4 C px
285 2.585719 11 N s 304 2.333035 12 H s
Vector 61 Occ=0.000000D+00 E= 1.195280D-01
MO Center= 5.4D-01, 7.3D-02, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.556483 8 C s 43 -9.841721 2 C s
161 7.334643 6 C py 101 7.267539 4 C s
159 -6.493674 6 C s 133 -5.906612 5 C pz
104 5.370345 4 C pz 130 -4.888237 5 C s
344 -4.791526 16 H s 199 3.865236 8 C px
Vector 62 Occ=0.000000D+00 E= 1.266880D-01
MO Center= -1.3D-01, 7.0D-01, 7.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.877948 4 C s 159 -10.455313 6 C s
130 -7.335972 5 C s 131 7.324142 5 C px
178 -6.890261 7 H s 162 6.290439 6 C pz
43 5.690723 2 C s 198 5.596791 8 C s
314 4.797490 13 H s 103 -4.334031 4 C py
Vector 63 Occ=0.000000D+00 E= 1.310323D-01
MO Center= 4.3D-01, 3.0D-02, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.637300 8 C s 159 -13.421428 6 C s
130 -12.492874 5 C s 101 7.317793 4 C s
43 -6.895272 2 C s 334 -6.829381 15 H s
161 6.760844 6 C py 132 5.973631 5 C py
200 5.188363 8 C py 344 4.892082 16 H s
Vector 64 Occ=0.000000D+00 E= 1.349969D-01
MO Center= -4.7D-01, 5.9D-01, -5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.126844 4 C s 159 -8.993094 6 C s
103 -7.376602 4 C py 324 -6.571053 14 H s
314 4.916550 13 H s 198 4.673266 8 C s
130 -4.450280 5 C s 102 4.417010 4 C px
131 3.663089 5 C px 178 3.408094 7 H s
Vector 65 Occ=0.000000D+00 E= 1.392412D-01
MO Center= 1.2D+00, 3.8D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.344308 6 C s 130 11.116558 5 C s
285 -7.457148 11 N s 43 -7.417110 2 C s
178 -6.240207 7 H s 160 6.026383 6 C px
131 -5.561886 5 C px 198 -5.515671 8 C s
334 5.015771 15 H s 102 -4.830283 4 C px
Vector 66 Occ=0.000000D+00 E= 1.407291D-01
MO Center= -2.4D-01, 1.1D-01, -9.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 -7.386626 16 H s 324 7.281721 14 H s
133 -6.561951 5 C pz 43 -6.304524 2 C s
160 -5.518429 6 C px 161 5.340742 6 C py
178 -4.473634 7 H s 162 3.983900 6 C pz
104 3.548646 4 C pz 101 -3.145908 4 C s
Vector 67 Occ=0.000000D+00 E= 1.439151D-01
MO Center= 6.5D-01, 2.0D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.585505 4 C s 159 -22.965820 6 C s
198 19.105489 8 C s 130 -13.151740 5 C s
43 -11.163326 2 C s 161 7.023907 6 C py
162 5.757190 6 C pz 199 4.919982 8 C px
102 4.887566 4 C px 104 4.223771 4 C pz
Vector 68 Occ=0.000000D+00 E= 1.471683D-01
MO Center= -5.8D-02, 1.6D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.536802 2 C s 101 -16.515433 4 C s
130 -11.247577 5 C s 198 9.264712 8 C s
46 -6.003147 2 C pz 199 5.550414 8 C px
104 -5.140788 4 C pz 324 4.813813 14 H s
133 -4.687374 5 C pz 314 -4.245161 13 H s
Vector 69 Occ=0.000000D+00 E= 1.504663D-01
MO Center= 3.7D-01, 6.9D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.848565 4 C s 161 -3.493018 6 C py
198 -3.497993 8 C s 45 3.303759 2 C py
314 -3.306158 13 H s 324 -3.270102 14 H s
14 2.739027 1 O s 102 -2.533678 4 C px
43 -2.442011 2 C s 104 -2.310748 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.575981D-01
MO Center= -3.5D-01, 7.1D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.366240 2 C s 130 -15.066010 5 C s
159 -10.679925 6 C s 102 9.239635 4 C px
132 -6.810140 5 C py 334 6.557481 15 H s
160 5.247708 6 C px 324 5.219362 14 H s
46 -5.048972 2 C pz 304 -5.037555 12 H s
Vector 71 Occ=0.000000D+00 E= 1.601290D-01
MO Center= -5.4D-02, 7.0D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.127587 2 C s 198 -14.642696 8 C s
161 -10.549947 6 C py 103 -7.098109 4 C py
102 6.570093 4 C px 314 6.459918 13 H s
133 6.338720 5 C pz 104 -6.242081 4 C pz
131 5.306103 5 C px 46 -5.149892 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.682217D-01
MO Center= 1.2D+00, 4.9D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.227800 2 C s 101 -14.110176 4 C s
132 7.435549 5 C py 104 -7.008962 4 C pz
198 6.549345 8 C s 130 -5.129898 5 C s
334 -4.404456 15 H s 159 4.295086 6 C s
364 3.355560 18 H s 46 -2.983808 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.831968D-01
MO Center= 5.7D-01, -3.2D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.874142 4 C s 198 -14.869404 8 C s
159 -13.854269 6 C s 131 10.659320 5 C px
43 -8.854281 2 C s 132 -8.183864 5 C py
285 7.896694 11 N s 161 -7.350525 6 C py
162 6.529198 6 C pz 102 6.101886 4 C px
Vector 74 Occ=0.000000D+00 E= 1.894781D-01
MO Center= 7.1D-01, 1.0D+00, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.609860 4 C s 159 -26.224812 6 C s
131 16.083647 5 C px 130 -11.979651 5 C s
102 10.544292 4 C px 198 6.477582 8 C s
132 -6.136614 5 C py 43 5.677203 2 C s
103 3.678796 4 C py 133 3.545232 5 C pz
Vector 75 Occ=0.000000D+00 E= 1.987857D-01
MO Center= -1.5D-01, 1.2D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.338802 4 C s 198 20.682254 8 C s
159 -16.286020 6 C s 43 -11.533672 2 C s
130 -9.413171 5 C s 104 7.216803 4 C pz
162 6.542730 6 C pz 161 6.341037 6 C py
178 -5.924381 7 H s 160 5.050428 6 C px
Vector 76 Occ=0.000000D+00 E= 2.099358D-01
MO Center= 3.0D-01, 4.4D-02, -1.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.164824 4 C s 161 -13.154750 6 C py
198 -12.248825 8 C s 43 -11.701846 2 C s
130 9.139620 5 C s 133 8.229636 5 C pz
131 5.846390 5 C px 162 4.866767 6 C pz
344 4.791815 16 H s 159 -3.498641 6 C s
Vector 77 Occ=0.000000D+00 E= 2.127524D-01
MO Center= 5.3D-01, -2.7D-02, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.244517 4 C s 43 -12.271398 2 C s
198 -8.265484 8 C s 131 8.097982 5 C px
130 7.956005 5 C s 132 -7.885287 5 C py
159 -7.400867 6 C s 162 6.875008 6 C pz
161 -6.620602 6 C py 178 -4.834427 7 H s
Vector 78 Occ=0.000000D+00 E= 2.155646D-01
MO Center= 4.7D-01, 3.0D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.650326 8 C s 101 15.747662 4 C s
159 -15.703267 6 C s 130 -12.273611 5 C s
161 11.456125 6 C py 43 -8.271634 2 C s
131 6.706447 5 C px 162 6.578857 6 C pz
285 -6.145103 11 N s 200 5.718051 8 C py
Vector 79 Occ=0.000000D+00 E= 2.193689D-01
MO Center= -1.9D-01, 1.2D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.540598 2 C s 101 -22.652519 4 C s
104 -11.062798 4 C pz 162 -8.017277 6 C pz
133 6.675781 5 C pz 198 -6.623737 8 C s
46 -6.556326 2 C pz 159 5.556632 6 C s
130 -5.448025 5 C s 161 -5.405104 6 C py
Vector 80 Occ=0.000000D+00 E= 2.310472D-01
MO Center= 1.1D-02, -6.1D-02, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.377034 8 C s 130 17.049693 5 C s
159 16.103688 6 C s 43 -13.184483 2 C s
131 -7.905062 5 C px 102 -7.505521 4 C px
161 -5.739680 6 C py 104 4.970998 4 C pz
178 -4.601686 7 H s 101 -4.114658 4 C s
Vector 81 Occ=0.000000D+00 E= 2.373358D-01
MO Center= 7.1D-01, -2.3D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.835141 8 C s 43 7.872711 2 C s
133 -6.333822 5 C pz 178 -5.973869 7 H s
162 5.343778 6 C pz 103 4.990331 4 C py
161 4.762962 6 C py 130 -3.903405 5 C s
344 -3.913948 16 H s 97 3.309897 4 C s
Vector 82 Occ=0.000000D+00 E= 2.446025D-01
MO Center= -2.3D-01, 4.9D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.448086 2 C s 130 -14.176282 5 C s
159 -10.814190 6 C s 131 10.748739 5 C px
102 9.746606 4 C px 46 -7.217750 2 C pz
104 -6.466262 4 C pz 160 5.192208 6 C px
14 -4.616630 1 O s 44 4.157778 2 C px
Vector 83 Occ=0.000000D+00 E= 2.527551D-01
MO Center= -3.1D-01, 2.5D-01, -7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.730987 2 C s 101 -22.826176 4 C s
159 14.680452 6 C s 103 7.733992 4 C py
285 -6.996195 11 N s 160 6.668250 6 C px
104 -4.947124 4 C pz 133 -4.732062 5 C pz
314 -4.663157 13 H s 46 -4.461187 2 C pz
Vector 84 Occ=0.000000D+00 E= 2.676406D-01
MO Center= 2.5D-01, -9.9D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.215177 8 C s 43 14.853146 2 C s
130 -8.427935 5 C s 101 -7.969334 4 C s
126 -6.111777 5 C s 324 -5.437844 14 H s
160 5.014742 6 C px 200 4.975961 8 C py
103 -4.135121 4 C py 178 -4.043197 7 H s
Vector 85 Occ=0.000000D+00 E= 2.717457D-01
MO Center= -7.0D-01, -2.4D-01, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.408255 4 C s 159 -23.110881 6 C s
198 18.551252 8 C s 130 -14.145373 5 C s
43 -6.737012 2 C s 161 5.618919 6 C py
102 5.263070 4 C px 178 4.684478 7 H s
200 4.404401 8 C py 104 4.381162 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.742101D-01
MO Center= 1.0D-01, -6.5D-01, 7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.033971 8 C s 161 3.953619 6 C py
104 3.839829 4 C pz 178 -3.565714 7 H s
43 -3.274767 2 C s 130 -3.113301 5 C s
314 2.999535 13 H s 162 2.768701 6 C pz
160 2.733376 6 C px 103 -2.534211 4 C py
Vector 87 Occ=0.000000D+00 E= 2.768889D-01
MO Center= 2.6D-01, -2.5D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.545308 6 C s 130 22.659276 5 C s
198 -21.947196 8 C s 285 -18.115245 11 N s
101 -11.761552 4 C s 160 9.162483 6 C px
161 -8.411143 6 C py 199 -6.486790 8 C px
227 4.326307 9 O s 200 -4.273630 8 C py
Vector 88 Occ=0.000000D+00 E= 2.841202D-01
MO Center= 2.4D-01, -7.6D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.489058 4 C s 159 -34.420192 6 C s
198 18.865777 8 C s 130 -18.055968 5 C s
43 -13.592946 2 C s 131 12.295065 5 C px
162 11.444226 6 C pz 160 -8.377037 6 C px
102 7.093797 4 C px 132 -7.054990 5 C py
Vector 89 Occ=0.000000D+00 E= 2.907119D-01
MO Center= 2.7D-01, -3.1D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.204833 4 C py 159 5.203863 6 C s
160 -4.036985 6 C px 101 -3.438584 4 C s
314 -3.437198 13 H s 162 3.223962 6 C pz
130 3.200074 5 C s 131 3.176811 5 C px
198 -3.117750 8 C s 126 3.020990 5 C s
Vector 90 Occ=0.000000D+00 E= 2.918956D-01
MO Center= 1.9D-01, -1.8D+00, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 11.691093 11 N s 160 -8.827359 6 C px
162 7.791495 6 C pz 159 -7.186778 6 C s
101 6.975652 4 C s 198 -5.161093 8 C s
131 5.064287 5 C px 200 -4.389974 8 C py
130 -3.676965 5 C s 132 -3.595851 5 C py
Vector 91 Occ=0.000000D+00 E= 2.967359D-01
MO Center= -8.2D-01, -2.3D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.751526 4 C s 159 -19.376398 6 C s
198 14.906112 8 C s 43 -12.718882 2 C s
130 -10.792065 5 C s 160 8.717272 6 C px
200 4.311945 8 C py 161 4.215634 6 C py
324 -3.985357 14 H s 304 3.389968 12 H s
Vector 92 Occ=0.000000D+00 E= 3.063147D-01
MO Center= -4.3D-01, -1.1D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.398533 4 C s 43 19.449803 2 C s
198 -19.452237 8 C s 159 14.616557 6 C s
161 -10.688552 6 C py 130 7.085103 5 C s
160 5.356360 6 C px 103 -5.327457 4 C py
285 -5.322271 11 N s 104 -4.705888 4 C pz
Vector 93 Occ=0.000000D+00 E= 3.072556D-01
MO Center= -8.6D-01, 1.1D+00, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.448745 4 C s 43 -25.433419 2 C s
159 -23.812822 6 C s 162 9.215808 6 C pz
198 8.059609 8 C s 104 7.341161 4 C pz
46 7.101778 2 C pz 103 -6.884541 4 C py
131 5.596815 5 C px 39 -4.625962 2 C s
Vector 94 Occ=0.000000D+00 E= 3.193322D-01
MO Center= -9.8D-01, 2.3D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.582566 4 C s 159 -20.115802 6 C s
198 13.513404 8 C s 102 7.678305 4 C px
131 7.481758 5 C px 130 -6.279507 5 C s
43 -5.352399 2 C s 162 5.173014 6 C pz
199 4.221181 8 C px 285 -3.995090 11 N s
Vector 95 Occ=0.000000D+00 E= 3.278857D-01
MO Center= -9.2D-01, -3.3D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.527639 6 C px 198 7.691216 8 C s
131 -5.273441 5 C px 303 -4.779174 12 H s
256 -4.693422 10 O s 103 4.503211 4 C py
285 -4.227791 11 N s 314 -4.172416 13 H s
159 3.995619 6 C s 14 3.916517 1 O s
Vector 96 Occ=0.000000D+00 E= 3.315658D-01
MO Center= -1.1D+00, 5.6D-01, 9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.210431 4 C s 159 -5.935091 6 C s
198 5.551974 8 C s 103 -5.306083 4 C py
256 -5.213846 10 O s 178 5.146548 7 H s
162 -4.585378 6 C pz 43 -4.210976 2 C s
285 -4.006207 11 N s 334 -3.560265 15 H s
Vector 97 Occ=0.000000D+00 E= 3.426365D-01
MO Center= -6.5D-01, 7.9D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.238296 2 C s 130 -10.214977 5 C s
285 10.106979 11 N s 159 -7.786228 6 C s
72 -5.935545 3 O s 131 5.566368 5 C px
102 5.328325 4 C px 103 5.344542 4 C py
198 4.004447 8 C s 314 -3.881901 13 H s
Vector 98 Occ=0.000000D+00 E= 3.490991D-01
MO Center= 4.4D-01, -4.3D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 13.977684 11 N s 159 9.937392 6 C s
130 9.237125 5 C s 160 -8.256832 6 C px
43 -8.158564 2 C s 198 -5.705212 8 C s
227 -3.892057 9 O s 303 3.892579 12 H s
373 -3.459316 19 H s 14 -3.365179 1 O s
Vector 99 Occ=0.000000D+00 E= 3.584169D-01
MO Center= -4.0D-01, 6.3D-01, 5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.498059 5 C s 159 31.833392 6 C s
285 -14.927354 11 N s 198 -14.603471 8 C s
43 -14.363859 2 C s 102 -8.928202 4 C px
101 -8.850976 4 C s 178 -7.427510 7 H s
14 6.647422 1 O s 46 5.436592 2 C pz
Vector 100 Occ=0.000000D+00 E= 3.648780D-01
MO Center= -3.5D-01, 2.1D-03, -6.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.118476 4 C s 43 -18.275469 2 C s
130 13.518336 5 C s 198 -10.024471 8 C s
104 6.958900 4 C pz 162 5.492799 6 C pz
132 -5.021381 5 C py 103 -4.867171 4 C py
256 4.792314 10 O s 14 -4.743195 1 O s
Vector 101 Occ=0.000000D+00 E= 3.722342D-01
MO Center= 1.4D-01, -8.3D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.968608 4 C s 198 -20.055609 8 C s
43 -18.394169 2 C s 256 13.075105 10 O s
159 -11.166276 6 C s 130 10.090892 5 C s
132 -8.704927 5 C py 285 8.649024 11 N s
353 -7.623634 17 H s 104 7.523426 4 C pz
Vector 102 Occ=0.000000D+00 E= 3.836898D-01
MO Center= -4.8D-01, 6.1D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.586090 2 C s 159 8.387728 6 C s
132 7.778355 5 C py 161 -6.052867 6 C py
130 5.924158 5 C s 334 -5.909374 15 H s
198 -5.580650 8 C s 162 -5.518719 6 C pz
133 5.263214 5 C pz 101 -5.189775 4 C s
Vector 103 Occ=0.000000D+00 E= 3.966493D-01
MO Center= -1.3D-01, 2.2D-01, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.892191 4 C s 159 -23.281059 6 C s
131 11.556172 5 C px 285 11.024559 11 N s
43 -10.015331 2 C s 102 8.838471 4 C px
198 -7.379506 8 C s 39 -4.609787 2 C s
162 4.591506 6 C pz 133 4.452639 5 C pz
Vector 104 Occ=0.000000D+00 E= 4.008717D-01
MO Center= -2.1D-01, -4.7D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.113182 2 C s 14 -13.435065 1 O s
303 7.028258 12 H s 102 6.513489 4 C px
131 6.329077 5 C px 256 -5.961956 10 O s
46 -4.948852 2 C pz 161 -4.657837 6 C py
199 4.439578 8 C px 72 -4.224756 3 O s
Vector 105 Occ=0.000000D+00 E= 4.142126D-01
MO Center= 1.8D-01, -6.4D-01, -9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.235917 2 C s 285 -13.478394 11 N s
14 -8.616651 1 O s 160 8.240446 6 C px
101 -7.796913 4 C s 199 -7.591033 8 C px
227 -6.308863 9 O s 256 6.235614 10 O s
104 -5.808595 4 C pz 303 5.635488 12 H s
Vector 106 Occ=0.000000D+00 E= 4.234142D-01
MO Center= -4.7D-01, 4.7D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.825476 2 C s 101 -8.758035 4 C s
39 8.458748 2 C s 103 8.461666 4 C py
14 -7.318108 1 O s 72 -6.371286 3 O s
285 -6.385799 11 N s 314 -5.016544 13 H s
46 -4.713765 2 C pz 132 -4.709427 5 C py
Vector 107 Occ=0.000000D+00 E= 4.363661D-01
MO Center= -3.6D-01, 5.4D-01, -4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.800645 4 C s 159 -23.252453 6 C s
131 10.533686 5 C px 130 -10.382002 5 C s
198 7.685083 8 C s 97 7.560196 4 C s
285 7.406298 11 N s 132 -4.677518 5 C py
102 4.506369 4 C px 103 4.481317 4 C py
Vector 108 Occ=0.000000D+00 E= 4.462953D-01
MO Center= 1.9D-02, 6.9D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.658036 8 C s 126 7.009758 5 C s
101 -5.651327 4 C s 14 5.573233 1 O s
161 5.515168 6 C py 132 5.164156 5 C py
200 5.001650 8 C py 130 -4.427046 5 C s
285 -4.200974 11 N s 72 -3.911713 3 O s
Vector 109 Occ=0.000000D+00 E= 4.643662D-01
MO Center= 5.6D-01, 8.3D-02, -1.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.239863 4 C s 198 -20.429144 8 C s
161 -11.517668 6 C py 159 -9.584652 6 C s
155 -7.715114 6 C s 285 7.488111 11 N s
131 7.351875 5 C px 133 6.988610 5 C pz
256 6.469818 10 O s 130 5.365716 5 C s
Vector 110 Occ=0.000000D+00 E= 4.703762D-01
MO Center= -1.2D-01, 4.3D-01, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.352605 8 C s 103 6.738728 4 C py
126 6.731924 5 C s 227 -6.409799 9 O s
101 -6.173964 4 C s 72 4.747697 3 O s
43 -4.354892 2 C s 314 -4.163434 13 H s
159 3.884256 6 C s 323 3.803185 14 H s
Vector 111 Occ=0.000000D+00 E= 4.775593D-01
MO Center= -8.8D-01, 5.3D-01, 2.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.025881 2 C s 39 9.719919 2 C s
14 -9.232157 1 O s 155 5.329711 6 C s
72 -4.885209 3 O s 227 -4.850694 9 O s
130 -4.597382 5 C s 102 4.349518 4 C px
97 4.167247 4 C s 198 3.834660 8 C s
Vector 112 Occ=0.000000D+00 E= 4.842914D-01
MO Center= 2.0D-01, 6.4D-01, -3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.032464 4 C s 159 -8.861975 6 C s
43 -8.652432 2 C s 133 7.209340 5 C pz
97 6.358362 4 C s 155 5.268645 6 C s
131 4.551120 5 C px 162 4.373279 6 C pz
161 -4.255962 6 C py 344 4.039919 16 H s
Vector 113 Occ=0.000000D+00 E= 4.983365D-01
MO Center= 3.7D-01, 1.7D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.464610 6 C s 101 12.338377 4 C s
43 12.115059 2 C s 130 -11.044158 5 C s
198 11.035786 8 C s 14 -6.876170 1 O s
194 6.676911 8 C s 131 6.418918 5 C px
227 -6.170156 9 O s 126 4.980389 5 C s
Vector 114 Occ=0.000000D+00 E= 5.111749D-01
MO Center= 5.4D-01, 2.9D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.554382 8 C s 130 -11.178002 5 C s
126 -8.931481 5 C s 161 7.710885 6 C py
227 -7.737594 9 O s 155 7.351565 6 C s
159 -6.890214 6 C s 194 6.464306 8 C s
200 5.456267 8 C py 101 -4.217718 4 C s
center of mass
--------------
x = -0.10935780 y = -0.07774323 z = 0.10945315
moments of inertia (a.u.)
------------------
1479.355058158114 524.192446274143 423.010766591105
524.192446274143 1561.694813795052 -318.359099386881
423.010766591105 -318.359099386881 2264.870487435257
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.116677 2.262592 2.262592 -2.408507
1 0 1 0 0.345300 1.323606 1.323606 -2.301911
1 0 0 1 -1.210291 -2.834959 -2.834959 4.459626
2 2 0 0 -41.037306 -342.655207 -342.655207 644.273109
2 1 1 0 4.081340 134.864889 134.864889 -265.648439
2 1 0 1 4.837854 109.785369 109.785369 -214.732884
2 0 2 0 -54.116266 -312.520958 -312.520958 570.925649
2 0 1 1 -6.740623 -78.470543 -78.470543 150.200463
2 0 0 2 -46.984438 -129.411647 -129.411647 211.838855
Line search:
step= 1.00 grad=-4.2D-04 hess= 9.2D-05 energy= -551.833942 mode=downhill
new step= 2.29 predicted energy= -551.834096
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.81917032 0.01394458 1.38998102
2 C 6.0000 -1.56028874 1.20477453 0.82976852
3 O 8.0000 -1.64078932 2.22644572 1.46867346
4 C 6.0000 -1.11694707 1.18549903 -0.62734435
5 C 6.0000 0.41039721 1.06114496 -0.76100954
6 C 6.0000 1.09499765 -0.10167757 -0.00963663
7 H 1.0000 0.90290591 -0.00547217 1.05898264
8 C 6.0000 0.53877612 -1.48261828 -0.41564837
9 O 8.0000 -0.63329611 -1.78325393 -0.34632355
10 O 8.0000 1.45336959 -2.33879915 -0.84042615
11 N 7.0000 2.55783986 -0.10356254 -0.22583073
12 H 1.0000 -1.59012284 -0.70557746 0.76858155
13 H 1.0000 -1.42593484 2.12673079 -1.07204864
14 H 1.0000 -1.60033258 0.37439424 -1.17026517
15 H 1.0000 0.86851292 1.98241810 -0.40084104
16 H 1.0000 0.65743600 0.96793287 -1.82160741
17 H 1.0000 2.31394000 -1.85809554 -0.76580135
18 H 1.0000 3.05580584 0.21074230 0.59534806
19 H 1.0000 2.81206046 0.52081592 -0.98341104
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 569.2307072499
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.9243614919 -1.8171886632 3.9686863620
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.78191E-06
Largest S eigenvalue : 6.78191E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.78D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 853.0
Time prior to 1st pass: 853.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8318802024 -1.12D+03 4.88D-04 1.36D-02 858.6
d= 0,ls=0.0,diis 2 -551.8340559473 -2.18D-03 7.95D-05 2.56D-04 864.3
d= 0,ls=0.0,diis 3 -551.8340360945 1.99D-05 4.45D-05 6.25D-04 869.9
d= 0,ls=0.0,diis 4 -551.8340902616 -5.42D-05 1.20D-05 3.69D-05 875.5
d= 0,ls=0.0,diis 5 -551.8340932960 -3.03D-06 3.97D-06 3.83D-06 881.1
d= 0,ls=0.0,diis 6 -551.8340936620 -3.66D-07 1.26D-06 3.93D-07 886.7
Total DFT energy = -551.834093661968
One electron energy = -1882.147610278575
Coulomb energy = 832.957965589920
Exchange-Corr. energy = -71.875156223214
Nuclear repulsion energy = 569.230707249901
Numeric. integr. density = 78.000060476935
Total iterative time = 33.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020274D+01
MO Center= -1.1D+00, 1.2D+00, -6.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565208 4 C s 89 0.452877 4 C s
Vector 11 Occ=2.000000D+00 E=-1.136976D+00
MO Center= 8.4D-01, -1.9D+00, -6.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.406328 10 O s 219 0.250808 9 O s
252 0.249769 10 O s 190 0.226376 8 C s
Vector 12 Occ=2.000000D+00 E=-1.101689D+00
MO Center= -1.7D+00, 6.8D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.411630 1 O s 10 0.250023 1 O s
64 0.247255 3 O s 35 0.227908 2 C s
Vector 13 Occ=2.000000D+00 E=-1.054100D+00
MO Center= 2.3D-01, -1.7D+00, -4.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.412658 9 O s 248 -0.307562 10 O s
223 0.299290 9 O s 252 -0.192648 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018925D+00
MO Center= -1.6D+00, 1.3D+00, 1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.411413 3 O s 6 -0.317329 1 O s
68 0.282307 3 O s 10 -0.201709 1 O s
Vector 15 Occ=2.000000D+00 E=-9.479050D-01
MO Center= 2.1D+00, 8.1D-05, -2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433853 11 N s 151 0.223710 6 C s
281 0.220643 11 N s 273 -0.150583 11 N s
Vector 16 Occ=2.000000D+00 E=-8.238093D-01
MO Center= 1.4D-01, 8.3D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313707 5 C s 93 0.267099 4 C s
277 -0.174864 11 N s
Vector 17 Occ=2.000000D+00 E=-7.430659D-01
MO Center= 4.1D-01, 2.0D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.299636 6 C s 93 -0.257249 4 C s
277 -0.164715 11 N s 190 0.156605 8 C s
Vector 18 Occ=2.000000D+00 E=-6.724775D-01
MO Center= 1.4D-01, 5.0D-01, -3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.300014 5 C s 93 -0.180249 4 C s
190 -0.177372 8 C s 35 -0.163786 2 C s
Vector 19 Occ=2.000000D+00 E=-6.347190D-01
MO Center= 9.7D-01, -1.7D+00, -5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.281845 10 O px 190 -0.201037 8 C s
245 0.192833 10 O px 253 0.184829 10 O px
Vector 20 Occ=2.000000D+00 E=-6.122649D-01
MO Center= -1.3D+00, 8.1D-02, 8.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288424 1 O py 35 0.236760 2 C s
4 0.197153 1 O py 12 0.184604 1 O py
Vector 21 Occ=2.000000D+00 E=-5.764398D-01
MO Center= 1.4D+00, -2.4D-01, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.174191 11 N pz 154 0.152991 6 C pz
Vector 22 Occ=2.000000D+00 E=-5.432976D-01
MO Center= 7.0D-01, 2.5D-01, -9.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.158233 11 N pz
Vector 23 Occ=2.000000D+00 E=-5.270276D-01
MO Center= 7.3D-01, -4.0D-02, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.203990 11 N px 152 -0.183833 6 C px
Vector 24 Occ=2.000000D+00 E=-5.069349D-01
MO Center= -6.1D-04, 2.5D-01, -4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.143961 5 C py 101 0.139774 4 C s
252 0.138176 10 O s 322 0.130619 14 H s
Vector 25 Occ=2.000000D+00 E=-4.947199D-01
MO Center= 1.9D-01, -3.9D-01, -2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.177191 9 O px
Vector 26 Occ=2.000000D+00 E=-4.811719D-01
MO Center= 2.2D-01, -9.1D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.194499 4 C s 220 0.173793 9 O px
223 -0.172020 9 O s 191 -0.152647 8 C px
Vector 27 Occ=2.000000D+00 E=-4.648623D-01
MO Center= -2.6D-01, -2.0D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.187811 4 C s
Vector 28 Occ=2.000000D+00 E=-4.568500D-01
MO Center= -7.4D-01, 8.3D-01, 6.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.168211 3 O s 64 0.156601 3 O s
Vector 29 Occ=2.000000D+00 E=-4.471903D-01
MO Center= -6.1D-01, 1.0D+00, 4.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.188694 3 O s 66 0.177655 3 O py
Vector 30 Occ=2.000000D+00 E=-4.185988D-01
MO Center= -3.2D-02, -2.3D-01, -2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.140614 10 O pz 125 0.132186 5 C pz
252 -0.131647 10 O s
Vector 31 Occ=2.000000D+00 E=-4.063814D-01
MO Center= -2.0D-01, 7.0D-02, -7.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.177506 5 C s 198 -0.167614 8 C s
250 0.167373 10 O py 159 0.161688 6 C s
Vector 32 Occ=2.000000D+00 E=-3.976466D-01
MO Center= -2.6D-01, 5.7D-01, -3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.145669 5 C px 94 0.141522 4 C px
Vector 33 Occ=2.000000D+00 E=-3.927914D-01
MO Center= 2.1D-01, 2.2D-01, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -0.142883 7 H s 154 -0.137661 6 C pz
125 0.135176 5 C pz
Vector 34 Occ=2.000000D+00 E=-3.656928D-01
MO Center= -9.8D-01, 6.0D-01, 3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.240782 1 O pz 13 0.192008 1 O pz
5 0.166844 1 O pz 10 0.157601 1 O s
Vector 35 Occ=2.000000D+00 E=-3.494779D-01
MO Center= 3.2D-01, -1.9D+00, -5.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.290312 9 O pz 251 -0.282171 10 O pz
255 -0.256829 10 O pz 226 0.255090 9 O pz
218 0.198097 9 O pz 247 -0.192458 10 O pz
101 -0.163460 4 C s
Vector 36 Occ=2.000000D+00 E=-3.349592D-01
MO Center= 1.3D+00, -5.4D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.254402 11 N py 283 0.247176 11 N py
221 0.195134 9 O py 225 0.182867 9 O py
275 0.175923 11 N py
Vector 37 Occ=2.000000D+00 E=-3.202373D-01
MO Center= -1.6D+00, 1.0D+00, 1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286212 3 O px 7 0.270057 1 O px
11 0.258827 1 O px 69 -0.248161 3 O px
61 -0.195674 3 O px 3 0.185258 1 O px
Vector 38 Occ=2.000000D+00 E=-2.969478D-01
MO Center= 5.7D-01, -9.2D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.276606 9 O py 225 0.265121 9 O py
279 -0.198560 11 N py 217 0.192306 9 O py
283 -0.192704 11 N py
Vector 39 Occ=2.000000D+00 E=-2.762963D-01
MO Center= -1.6D+00, 1.8D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.416876 4 C s 67 -0.333821 3 O pz
71 -0.304796 3 O pz 159 -0.261698 6 C s
63 -0.231234 3 O pz 43 -0.205226 2 C s
66 0.179895 3 O py 70 0.159765 3 O py
Vector 40 Occ=0.000000D+00 E=-4.103435D-02
MO Center= 2.0D+00, 1.2D-01, -1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.074699 6 C s 43 0.908674 2 C s
130 0.837344 5 C s 364 -0.672089 18 H s
178 -0.657494 7 H s 160 0.583377 6 C px
334 -0.488800 15 H s 281 0.484847 11 N s
344 -0.486403 16 H s 374 -0.483013 19 H s
Vector 41 Occ=0.000000D+00 E=-2.655478D-02
MO Center= 1.5D+00, -6.9D-01, -5.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.229923 6 C s 160 0.973426 6 C px
101 -0.836712 4 C s 374 -0.793675 19 H s
130 0.736481 5 C s 162 -0.588975 6 C pz
364 -0.541664 18 H s 43 0.520692 2 C s
285 -0.519877 11 N s 344 -0.506174 16 H s
Vector 42 Occ=0.000000D+00 E=-1.499816D-02
MO Center= 2.7D-01, 1.0D+00, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.286490 4 C s 344 -1.504608 16 H s
159 -1.129422 6 C s 314 -1.010225 13 H s
364 0.821249 18 H s 178 0.772619 7 H s
133 -0.647919 5 C pz 198 0.580376 8 C s
324 -0.403664 14 H s 97 0.370614 4 C s
Vector 43 Occ=0.000000D+00 E= 9.968234D-04
MO Center= 9.5D-01, 2.0D-01, 1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.400791 8 C s 178 -1.913080 7 H s
374 1.624961 19 H s 130 -1.209544 5 C s
162 1.050021 6 C pz 324 -1.027753 14 H s
161 0.950167 6 C py 43 0.916676 2 C s
334 0.796464 15 H s 200 0.764295 8 C py
Vector 44 Occ=0.000000D+00 E= 4.693922D-03
MO Center= -8.8D-01, 1.7D+00, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.602254 4 C s 314 -1.591551 13 H s
334 -1.411722 15 H s 131 1.141154 5 C px
43 1.007816 2 C s 130 1.009726 5 C s
178 -0.880834 7 H s 103 0.862614 4 C py
285 -0.749935 11 N s 344 -0.600923 16 H s
Vector 45 Occ=0.000000D+00 E= 5.780482D-03
MO Center= 1.4D+00, -1.9D-01, -7.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.486230 8 C s 159 -2.709055 6 C s
130 -2.297162 5 C s 101 2.173319 4 C s
344 -1.672881 16 H s 354 -1.558934 17 H s
334 1.517353 15 H s 133 -1.312473 5 C pz
161 1.223936 6 C py 314 1.103286 13 H s
Vector 46 Occ=0.000000D+00 E= 2.807132D-02
MO Center= 7.6D-01, 5.3D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.431526 4 C s 159 -6.407200 6 C s
130 -2.993967 5 C s 160 2.988152 6 C px
178 2.915534 7 H s 198 2.656225 8 C s
344 1.884280 16 H s 364 -1.825375 18 H s
43 -1.811487 2 C s 324 -1.653072 14 H s
Vector 47 Occ=0.000000D+00 E= 2.984188D-02
MO Center= 1.2D+00, -1.1D-02, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.438662 8 C s 314 -2.711544 13 H s
344 2.484292 16 H s 130 -2.392104 5 C s
354 -2.326561 17 H s 324 2.264899 14 H s
334 -2.195437 15 H s 43 2.149046 2 C s
103 1.882417 4 C py 101 -1.613480 4 C s
Vector 48 Occ=0.000000D+00 E= 3.450390D-02
MO Center= -3.6D-01, 9.2D-02, -4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.775277 2 C s 130 -3.973649 5 C s
159 -3.486128 6 C s 344 3.250788 16 H s
374 -2.362391 19 H s 304 -2.189088 12 H s
314 2.014390 13 H s 324 -2.018362 14 H s
198 1.917302 8 C s 103 -1.801467 4 C py
Vector 49 Occ=0.000000D+00 E= 4.230030D-02
MO Center= 4.9D-01, 7.4D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.214516 15 H s 314 -4.352132 13 H s
178 -4.224033 7 H s 103 4.073999 4 C py
324 3.964650 14 H s 43 3.855993 2 C s
101 -3.419217 4 C s 132 -3.096451 5 C py
162 2.819194 6 C pz 133 -2.414828 5 C pz
Vector 50 Occ=0.000000D+00 E= 5.350539D-02
MO Center= 2.0D-01, -1.9D-02, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.824634 8 C s 161 3.493378 6 C py
285 -3.165553 11 N s 160 2.993003 6 C px
131 -2.784212 5 C px 200 2.719066 8 C py
364 -2.201996 18 H s 101 -1.837477 4 C s
304 -1.469144 12 H s 130 -1.407671 5 C s
Vector 51 Occ=0.000000D+00 E= 6.186055D-02
MO Center= 2.4D-01, 3.3D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.783976 2 C s 101 -5.091098 4 C s
285 -4.720556 11 N s 159 4.140962 6 C s
344 -4.157919 16 H s 160 3.811757 6 C px
324 3.145747 14 H s 131 2.887660 5 C px
46 -2.791697 2 C pz 102 2.435760 4 C px
Vector 52 Occ=0.000000D+00 E= 7.595033D-02
MO Center= 4.1D-02, 3.0D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.948106 4 C s 178 -4.937861 7 H s
130 4.498684 5 C s 43 -4.249389 2 C s
324 -3.366758 14 H s 285 -2.993096 11 N s
162 2.952429 6 C pz 160 2.903776 6 C px
304 2.525805 12 H s 374 -2.430604 19 H s
Vector 53 Occ=0.000000D+00 E= 7.754562D-02
MO Center= 6.7D-01, -2.9D-01, -8.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.953814 11 N s 160 -3.652165 6 C px
314 3.300749 13 H s 324 -2.759063 14 H s
374 2.726166 19 H s 103 -2.601708 4 C py
43 -2.565272 2 C s 200 -2.320697 8 C py
131 -1.649213 5 C px 159 -1.626636 6 C s
Vector 54 Occ=0.000000D+00 E= 8.486557D-02
MO Center= 1.0D-02, 1.6D-01, 4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.172948 4 C s 43 -10.146209 2 C s
198 -7.937184 8 C s 159 -7.060412 6 C s
160 -6.357120 6 C px 285 4.784950 11 N s
131 4.553075 5 C px 161 -3.335502 6 C py
200 -3.281019 8 C py 132 -2.823040 5 C py
Vector 55 Occ=0.000000D+00 E= 8.961312D-02
MO Center= 1.3D-01, 5.5D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.479733 4 C s 159 -4.792343 6 C s
161 -3.607126 6 C py 104 2.945395 4 C pz
102 2.069148 4 C px 200 1.759693 8 C py
43 -1.722331 2 C s 72 -1.576127 3 O s
324 1.554462 14 H s 199 -1.461691 8 C px
Vector 56 Occ=0.000000D+00 E= 9.256308D-02
MO Center= 4.0D-01, -1.3D-02, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.780842 8 C s 160 3.749364 6 C px
43 3.441800 2 C s 101 2.715116 4 C s
104 -2.411241 4 C pz 130 -2.422459 5 C s
159 -2.312785 6 C s 285 -2.206382 11 N s
201 1.801249 8 C pz 324 -1.770920 14 H s
Vector 57 Occ=0.000000D+00 E= 9.839607D-02
MO Center= -3.8D-02, 1.6D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.971697 8 C s 130 -9.037325 5 C s
43 7.587176 2 C s 159 -7.020244 6 C s
161 4.552153 6 C py 200 3.677770 8 C py
160 -3.415845 6 C px 46 -3.048292 2 C pz
104 -2.436782 4 C pz 314 -2.357498 13 H s
Vector 58 Occ=0.000000D+00 E= 1.023017D-01
MO Center= 2.3D-01, 1.5D+00, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.979118 4 C s 43 5.063308 2 C s
334 -4.669021 15 H s 131 4.102899 5 C px
344 -3.766790 16 H s 130 3.660344 5 C s
314 -2.849932 13 H s 199 -2.504638 8 C px
103 2.251950 4 C py 104 -1.854383 4 C pz
Vector 59 Occ=0.000000D+00 E= 1.053303D-01
MO Center= -3.8D-01, -4.5D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.373198 4 C s 159 -12.929248 6 C s
198 9.971421 8 C s 130 -6.697866 5 C s
131 6.014552 5 C px 162 5.884998 6 C pz
43 -4.999221 2 C s 160 -4.385087 6 C px
285 4.403674 11 N s 102 3.867193 4 C px
Vector 60 Occ=0.000000D+00 E= 1.119702D-01
MO Center= 2.5D-01, 8.5D-02, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.004110 6 C s 101 -14.317518 4 C s
43 8.232148 2 C s 130 8.200741 5 C s
178 -5.962269 7 H s 131 -4.793414 5 C px
102 -2.793187 4 C px 304 -2.524938 12 H s
198 -2.484251 8 C s 285 -2.468100 11 N s
Vector 61 Occ=0.000000D+00 E= 1.194567D-01
MO Center= 6.3D-01, 6.2D-02, -6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.137322 8 C s 43 -10.980074 2 C s
101 9.126668 4 C s 159 -7.955223 6 C s
161 7.380113 6 C py 133 -5.869232 5 C pz
104 5.485520 4 C pz 130 -5.379850 5 C s
344 -5.010619 16 H s 199 4.188907 8 C px
Vector 62 Occ=0.000000D+00 E= 1.273287D-01
MO Center= -1.1D-01, 6.7D-01, 9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.993726 4 C s 159 -10.504403 6 C s
130 -7.641763 5 C s 178 -7.357874 7 H s
131 7.121370 5 C px 162 6.605440 6 C pz
198 6.421443 8 C s 43 6.098411 2 C s
314 4.875935 13 H s 103 -4.441822 4 C py
Vector 63 Occ=0.000000D+00 E= 1.309299D-01
MO Center= 4.6D-01, 9.6D-03, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.999068 8 C s 159 -13.218909 6 C s
130 -12.935777 5 C s 161 7.170868 6 C py
334 -6.870095 15 H s 101 6.682841 4 C s
132 6.506784 5 C py 43 -6.166680 2 C s
200 5.423510 8 C py 344 4.969381 16 H s
Vector 64 Occ=0.000000D+00 E= 1.354339D-01
MO Center= -5.4D-01, 6.4D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.777188 6 C s 101 -7.458433 4 C s
103 7.014308 4 C py 324 5.718066 14 H s
102 -4.946937 4 C px 130 4.832283 5 C s
314 -4.799946 13 H s 178 -4.121876 7 H s
131 -3.923302 5 C px 198 -3.736751 8 C s
Vector 65 Occ=0.000000D+00 E= 1.390187D-01
MO Center= 1.4D+00, 4.2D-01, 2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.416667 5 C s 159 10.312831 6 C s
43 -8.132838 2 C s 285 -7.074984 11 N s
178 -6.210050 7 H s 160 5.083114 6 C px
334 4.973004 15 H s 131 -4.926364 5 C px
198 -4.768520 8 C s 46 3.973908 2 C pz
Vector 66 Occ=0.000000D+00 E= 1.405575D-01
MO Center= -2.4D-01, 8.1D-03, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 7.620564 14 H s 160 -6.510164 6 C px
344 -6.261218 16 H s 133 -5.810993 5 C pz
161 5.568306 6 C py 43 -5.171858 2 C s
198 4.140718 8 C s 178 -3.434308 7 H s
104 3.291864 4 C pz 162 3.233414 6 C pz
Vector 67 Occ=0.000000D+00 E= 1.442556D-01
MO Center= 5.9D-01, 2.8D-01, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.740839 4 C s 159 -22.671244 6 C s
198 19.727129 8 C s 130 -14.700578 5 C s
43 -8.181937 2 C s 161 7.356621 6 C py
162 5.905757 6 C pz 102 5.403853 4 C px
199 5.378696 8 C px 200 3.818225 8 C py
Vector 68 Occ=0.000000D+00 E= 1.475111D-01
MO Center= 1.2D-02, 5.7D-02, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -21.149476 4 C s 43 20.623806 2 C s
130 -9.539348 5 C s 198 7.341664 8 C s
46 -6.209815 2 C pz 104 -5.333537 4 C pz
324 5.272743 14 H s 199 5.052930 8 C px
133 -4.765398 5 C pz 314 -4.034537 13 H s
Vector 69 Occ=0.000000D+00 E= 1.499333D-01
MO Center= 2.6D-01, 7.2D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.904598 4 C s 159 -3.541951 6 C s
45 3.473235 2 C py 324 -3.267812 14 H s
314 -3.143488 13 H s 131 3.119777 5 C px
104 -3.076818 4 C pz 161 -3.056611 6 C py
14 2.536806 1 O s 304 1.985734 12 H s
Vector 70 Occ=0.000000D+00 E= 1.575482D-01
MO Center= -3.8D-01, 6.9D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.100784 2 C s 130 -14.353076 5 C s
159 -9.285442 6 C s 102 8.536524 4 C px
334 6.711027 15 H s 132 -6.671172 5 C py
324 5.435102 14 H s 304 -5.275796 12 H s
160 5.094523 6 C px 46 -4.876825 2 C pz
Vector 71 Occ=0.000000D+00 E= 1.598771D-01
MO Center= -9.9D-02, 7.2D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.508548 2 C s 198 -14.019435 8 C s
161 -10.310268 6 C py 103 -7.176628 4 C py
102 6.953363 4 C px 104 -6.853458 4 C pz
133 6.399280 5 C pz 314 6.256692 13 H s
46 -5.725699 2 C pz 131 5.247125 5 C px
Vector 72 Occ=0.000000D+00 E= 1.680849D-01
MO Center= 1.3D+00, 4.8D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.691077 2 C s 101 -12.342544 4 C s
198 9.021621 8 C s 132 7.017988 5 C py
104 -6.091717 4 C pz 130 -5.623410 5 C s
334 -3.806118 15 H s 364 3.460562 18 H s
159 3.323832 6 C s 161 2.718740 6 C py
Vector 73 Occ=0.000000D+00 E= 1.839577D-01
MO Center= 5.4D-01, -1.6D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.949390 4 C s 159 -16.795718 6 C s
198 -13.387524 8 C s 131 12.235159 5 C px
132 -8.981672 5 C py 43 -8.555601 2 C s
285 7.929401 11 N s 102 7.171369 4 C px
161 -6.689660 6 C py 162 6.578224 6 C pz
Vector 74 Occ=0.000000D+00 E= 1.886604D-01
MO Center= 7.4D-01, 8.5D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.373189 4 C s 159 -25.643570 6 C s
131 14.762700 5 C px 130 -13.244718 5 C s
102 9.930315 4 C px 198 9.205422 8 C s
43 6.005658 2 C s 132 -5.064518 5 C py
178 3.325217 7 H s 103 3.234616 4 C py
Vector 75 Occ=0.000000D+00 E= 1.989627D-01
MO Center= -1.5D-01, 1.4D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.796608 4 C s 198 18.857196 8 C s
159 -15.855901 6 C s 43 -11.628274 2 C s
130 -8.536355 5 C s 104 7.158375 4 C pz
162 6.689397 6 C pz 178 -6.187890 7 H s
161 5.315785 6 C py 160 4.892468 6 C px
Vector 76 Occ=0.000000D+00 E= 2.090508D-01
MO Center= 3.4D-01, -3.4D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.255101 4 C s 198 -14.459395 8 C s
161 -14.051524 6 C py 43 -12.940823 2 C s
130 10.604921 5 C s 133 7.881989 5 C pz
131 6.302100 5 C px 162 5.682132 6 C pz
344 4.463430 16 H s 46 3.786414 2 C pz
Vector 77 Occ=0.000000D+00 E= 2.134094D-01
MO Center= 6.8D-01, 9.7D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.754820 4 C s 43 -13.199780 2 C s
159 -10.647742 6 C s 131 9.109078 5 C px
162 8.407513 6 C pz 132 -7.245857 5 C py
178 -5.707529 7 H s 160 4.463271 6 C px
285 -4.273703 11 N s 130 4.034350 5 C s
Vector 78 Occ=0.000000D+00 E= 2.161066D-01
MO Center= 1.8D-01, 3.0D-01, 3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.239716 8 C s 130 -13.805118 5 C s
159 -13.051584 6 C s 161 11.808741 6 C py
101 8.021220 4 C s 200 6.336562 8 C py
285 -5.418258 11 N s 131 4.958996 5 C px
162 4.827646 6 C pz 155 3.950754 6 C s
Vector 79 Occ=0.000000D+00 E= 2.200052D-01
MO Center= -4.5D-02, 1.6D-01, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.596047 2 C s 101 -23.155681 4 C s
104 -11.064455 4 C pz 198 -9.856422 8 C s
162 -8.525141 6 C pz 161 -7.289230 6 C py
159 7.160977 6 C s 133 7.074605 5 C pz
46 -6.517561 2 C pz 132 5.380091 5 C py
Vector 80 Occ=0.000000D+00 E= 2.305161D-01
MO Center= -6.8D-02, -1.2D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.420364 8 C s 130 16.979842 5 C s
159 16.037664 6 C s 43 -12.899022 2 C s
131 -7.488153 5 C px 102 -7.240208 4 C px
161 -5.292274 6 C py 104 4.828167 4 C pz
101 -4.494580 4 C s 178 -4.442720 7 H s
Vector 81 Occ=0.000000D+00 E= 2.371769D-01
MO Center= 7.6D-01, -2.0D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.050660 8 C s 178 -5.859116 7 H s
133 -5.552597 5 C pz 103 5.458556 4 C py
162 4.718361 6 C pz 43 4.386940 2 C s
161 3.686486 6 C py 344 -3.389541 16 H s
159 3.346320 6 C s 97 3.191691 4 C s
Vector 82 Occ=0.000000D+00 E= 2.438673D-01
MO Center= -3.5D-01, 5.5D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.319685 2 C s 130 -15.407871 5 C s
159 -10.843465 6 C s 131 10.370801 5 C px
102 9.411663 4 C px 46 -7.618578 2 C pz
104 -6.773541 4 C pz 14 -5.183939 1 O s
198 5.050600 8 C s 44 4.497114 2 C px
Vector 83 Occ=0.000000D+00 E= 2.527553D-01
MO Center= -2.4D-01, 1.9D-01, -9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.074976 4 C s 43 21.868487 2 C s
159 14.975436 6 C s 103 7.534202 4 C py
285 -7.258795 11 N s 160 6.622073 6 C px
104 -4.812486 4 C pz 314 -4.610366 13 H s
133 -4.584085 5 C pz 46 -4.263367 2 C pz
Vector 84 Occ=0.000000D+00 E= 2.680619D-01
MO Center= 2.1D-01, -1.0D+00, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.093563 8 C s 43 13.480572 2 C s
130 -8.103718 5 C s 101 -7.384425 4 C s
126 -6.073090 5 C s 160 5.439840 6 C px
324 -5.279171 14 H s 200 5.218858 8 C py
132 4.130502 5 C py 285 -4.042758 11 N s
Vector 85 Occ=0.000000D+00 E= 2.726862D-01
MO Center= -7.7D-01, -1.9D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.545242 4 C s 159 -23.520652 6 C s
198 16.657077 8 C s 130 -13.141027 5 C s
43 -8.422668 2 C s 102 5.554132 4 C px
161 5.242759 6 C py 131 5.094754 5 C px
104 4.771661 4 C pz 178 4.445351 7 H s
Vector 86 Occ=0.000000D+00 E= 2.743587D-01
MO Center= 3.5D-02, -5.7D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.937671 6 C s 178 -4.589131 7 H s
160 4.193987 6 C px 285 -3.894160 11 N s
101 -3.607522 4 C s 104 3.394213 4 C pz
130 3.169952 5 C s 162 3.183348 6 C pz
314 2.475613 13 H s 97 -2.438496 4 C s
Vector 87 Occ=0.000000D+00 E= 2.777789D-01
MO Center= 2.9D-01, -2.5D-01, -9.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -23.078633 8 C s 130 21.541860 5 C s
159 20.397832 6 C s 285 -17.155444 11 N s
161 -8.982843 6 C py 101 -8.872446 4 C s
160 6.831466 6 C px 199 -6.062618 8 C px
227 4.408607 9 O s 132 -4.204416 5 C py
Vector 88 Occ=0.000000D+00 E= 2.838117D-01
MO Center= 3.9D-01, -7.5D-01, -1.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.021386 4 C s 159 -36.488280 6 C s
198 21.317099 8 C s 130 -20.118922 5 C s
43 -14.344547 2 C s 162 12.529102 6 C pz
131 12.209874 5 C px 160 -9.941252 6 C px
285 8.294946 11 N s 102 7.127671 4 C px
Vector 89 Occ=0.000000D+00 E= 2.903879D-01
MO Center= 2.6D-01, -2.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.476582 4 C py 159 4.694547 6 C s
160 -4.558280 6 C px 314 -3.801965 13 H s
131 3.163214 5 C px 198 -3.169240 8 C s
126 3.070044 5 C s 130 3.050300 5 C s
201 -3.064848 8 C pz 162 3.013812 6 C pz
Vector 90 Occ=0.000000D+00 E= 2.919605D-01
MO Center= 2.2D-01, -1.8D+00, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 11.387716 11 N s 160 -9.285127 6 C px
162 7.570438 6 C pz 198 -7.511883 8 C s
200 -4.916305 8 C py 131 4.336486 5 C px
159 -3.838127 6 C s 201 -3.739231 8 C pz
161 -3.673915 6 C py 101 3.386547 4 C s
Vector 91 Occ=0.000000D+00 E= 2.967090D-01
MO Center= -9.2D-01, -2.5D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.409918 4 C s 159 -22.366408 6 C s
198 16.230972 8 C s 43 -14.945893 2 C s
130 -11.824480 5 C s 160 8.630910 6 C px
324 -4.456375 14 H s 161 4.417517 6 C py
200 4.166980 8 C py 104 3.699544 4 C pz
Vector 92 Occ=0.000000D+00 E= 3.068919D-01
MO Center= -5.9D-01, 6.3D-01, 4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.700559 4 C s 43 -30.922094 2 C s
159 -25.852084 6 C s 198 15.783808 8 C s
104 8.499105 4 C pz 162 7.914520 6 C pz
46 7.776670 2 C pz 131 5.173095 5 C px
161 4.944526 6 C py 285 4.678948 11 N s
Vector 93 Occ=0.000000D+00 E= 3.079488D-01
MO Center= -6.2D-01, 3.0D-01, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.283907 8 C s 161 9.885801 6 C py
103 8.085275 4 C py 130 -6.652820 5 C s
160 -6.450607 6 C px 43 -5.714335 2 C s
39 4.745272 2 C s 314 -4.664860 13 H s
45 -4.461441 2 C py 159 -4.259921 6 C s
Vector 94 Occ=0.000000D+00 E= 3.195926D-01
MO Center= -9.9D-01, 1.6D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.919442 4 C s 159 -18.580633 6 C s
198 12.733867 8 C s 102 8.002378 4 C px
131 6.973202 5 C px 130 -6.681571 5 C s
162 4.604571 6 C pz 199 4.090084 8 C px
285 -4.050513 11 N s 256 -3.766566 10 O s
Vector 95 Occ=0.000000D+00 E= 3.267352D-01
MO Center= -8.1D-01, -3.9D-01, 6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.480957 6 C px 198 8.329420 8 C s
256 -5.205958 10 O s 131 -4.694650 5 C px
303 -4.472463 12 H s 285 -4.069355 11 N s
103 4.020189 4 C py 314 -3.988143 13 H s
14 3.622618 1 O s 46 3.215013 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.318945D-01
MO Center= -1.2D+00, 6.7D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.674279 4 C s 178 5.824418 7 H s
162 -5.233634 6 C pz 103 -4.957510 4 C py
256 -4.498692 10 O s 132 3.716250 5 C py
334 -3.734730 15 H s 43 -3.618501 2 C s
285 -3.621608 11 N s 46 -3.536621 2 C pz
Vector 97 Occ=0.000000D+00 E= 3.426245D-01
MO Center= -6.3D-01, 8.1D-01, 1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.028238 2 C s 285 11.698520 11 N s
130 -8.854126 5 C s 159 -6.699638 6 C s
131 6.200490 5 C px 72 -5.898061 3 O s
103 5.425493 4 C py 102 5.162445 4 C px
160 -3.952020 6 C px 314 -3.884848 13 H s
Vector 98 Occ=0.000000D+00 E= 3.492698D-01
MO Center= 4.2D-01, -4.1D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 13.143545 11 N s 159 10.166979 6 C s
130 10.035591 5 C s 160 -8.475221 6 C px
43 -8.340245 2 C s 198 -6.472004 8 C s
303 3.644770 12 H s 227 -3.609503 9 O s
14 -3.521769 1 O s 343 -3.482129 16 H s
Vector 99 Occ=0.000000D+00 E= 3.600066D-01
MO Center= -2.9D-01, 6.1D-01, 5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.340528 5 C s 159 29.830949 6 C s
43 -17.393930 2 C s 198 -16.248885 8 C s
285 -14.276429 11 N s 102 -8.083981 4 C px
178 -8.091457 7 H s 46 6.054413 2 C pz
177 -5.777048 7 H s 14 5.691367 1 O s
Vector 100 Occ=0.000000D+00 E= 3.649972D-01
MO Center= -3.6D-01, 3.5D-02, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.503170 4 C s 43 -15.452579 2 C s
159 -9.372994 6 C s 198 -8.921555 8 C s
130 7.940696 5 C s 104 6.643321 4 C pz
14 -5.871895 1 O s 256 5.753275 10 O s
103 -5.443072 4 C py 285 5.398366 11 N s
Vector 101 Occ=0.000000D+00 E= 3.731907D-01
MO Center= 8.2D-02, -7.7D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.312374 4 C s 198 -20.480481 8 C s
43 -17.119411 2 C s 256 12.538891 10 O s
130 10.425390 5 C s 159 -10.057938 6 C s
132 -8.137392 5 C py 285 7.969685 11 N s
353 -7.310147 17 H s 104 7.130247 4 C pz
Vector 102 Occ=0.000000D+00 E= 3.832684D-01
MO Center= -4.4D-01, 5.9D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.774755 2 C s 159 9.335089 6 C s
132 8.421252 5 C py 101 -7.248946 4 C s
162 -6.314428 6 C pz 256 -6.194163 10 O s
334 -6.069254 15 H s 161 -6.013110 6 C py
130 5.951587 5 C s 103 -5.459476 4 C py
Vector 103 Occ=0.000000D+00 E= 3.965442D-01
MO Center= -1.6D-01, 3.1D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.659433 4 C s 159 -25.209464 6 C s
131 13.191156 5 C px 285 11.721666 11 N s
102 10.483186 4 C px 198 -7.954851 8 C s
130 -6.400992 5 C s 161 -5.263001 6 C py
133 4.650290 5 C pz 162 4.581272 6 C pz
Vector 104 Occ=0.000000D+00 E= 4.007405D-01
MO Center= -1.6D-01, -6.0D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.658166 2 C s 14 -13.828854 1 O s
101 -8.495183 4 C s 303 7.231516 12 H s
256 -6.239241 10 O s 46 -4.849453 2 C pz
39 4.660159 2 C s 102 4.583243 4 C px
199 4.473190 8 C px 44 4.251123 2 C px
Vector 105 Occ=0.000000D+00 E= 4.163559D-01
MO Center= 1.5D-01, -6.1D-01, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.205087 2 C s 285 -13.285642 11 N s
14 -9.594266 1 O s 101 -9.593196 4 C s
160 7.980444 6 C px 199 -7.396325 8 C px
227 -6.621838 9 O s 303 6.203319 12 H s
256 6.009660 10 O s 104 -5.772076 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.236586D-01
MO Center= -4.5D-01, 4.5D-01, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.467780 2 C s 39 8.302571 2 C s
103 8.329657 4 C py 101 -7.970492 4 C s
14 -6.898973 1 O s 285 -6.532825 11 N s
72 -6.384690 3 O s 314 -5.183334 13 H s
46 -4.587900 2 C pz 132 -4.395751 5 C py
Vector 107 Occ=0.000000D+00 E= 4.371337D-01
MO Center= -3.2D-01, 5.2D-01, -4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.495468 4 C s 159 -23.165406 6 C s
130 -11.013701 5 C s 131 10.384309 5 C px
198 9.312292 8 C s 97 7.555121 4 C s
285 7.121769 11 N s 162 4.555888 6 C pz
103 4.288484 4 C py 132 -4.280222 5 C py
Vector 108 Occ=0.000000D+00 E= 4.473825D-01
MO Center= 5.8D-02, 6.4D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.522643 8 C s 101 -8.744743 4 C s
126 6.836450 5 C s 132 6.007604 5 C py
161 5.793061 6 C py 200 5.218805 8 C py
285 -5.031749 11 N s 14 4.710847 1 O s
130 -4.412804 5 C s 227 -4.404715 9 O s
Vector 109 Occ=0.000000D+00 E= 4.629765D-01
MO Center= 1.8D-01, 3.9D-01, 1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.581046 4 C s 198 -19.754909 8 C s
159 -10.886715 6 C s 161 -10.921010 6 C py
285 7.954002 11 N s 131 7.491950 5 C px
155 -6.604353 6 C s 133 6.562722 5 C pz
256 5.910993 10 O s 72 -5.324188 3 O s
Vector 110 Occ=0.000000D+00 E= 4.709460D-01
MO Center= 1.4D-01, 3.6D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.403839 5 C s 43 7.001917 2 C s
155 5.671005 6 C s 103 -5.498719 4 C py
227 5.461235 9 O s 72 -4.425003 3 O s
198 -4.180283 8 C s 314 3.897960 13 H s
323 -3.378398 14 H s 14 -3.234002 1 O s
Vector 111 Occ=0.000000D+00 E= 4.770937D-01
MO Center= -8.9D-01, 3.4D-01, 2.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.302678 2 C s 39 9.295807 2 C s
14 -8.413936 1 O s 198 6.547138 8 C s
227 -6.289346 9 O s 155 5.532596 6 C s
130 -5.144489 5 C s 97 4.555251 4 C s
72 -4.272197 3 O s 102 4.078801 4 C px
Vector 112 Occ=0.000000D+00 E= 4.841156D-01
MO Center= 2.6D-01, 6.3D-01, -3.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.024565 4 C s 43 -10.625773 2 C s
159 -7.847421 6 C s 133 7.573741 5 C pz
97 5.764955 4 C s 155 4.852160 6 C s
344 4.422100 16 H s 161 -4.226605 6 C py
162 4.115519 6 C pz 126 -3.971242 5 C s
Vector 113 Occ=0.000000D+00 E= 4.992604D-01
MO Center= 6.7D-02, 1.2D-01, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.413444 8 C s 159 15.226279 6 C s
130 13.700287 5 C s 101 -13.549404 4 C s
43 -12.055120 2 C s 194 -8.308920 8 C s
227 7.670009 9 O s 131 -7.291397 5 C px
14 6.604453 1 O s 102 -5.327457 4 C px
Vector 114 Occ=0.000000D+00 E= 5.105536D-01
MO Center= 9.6D-01, 1.1D-01, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.586121 8 C s 126 -9.439945 5 C s
130 -8.378044 5 C s 101 -7.982237 4 C s
161 7.593788 6 C py 155 7.109872 6 C s
227 -6.586846 9 O s 200 4.706727 8 C py
194 4.591379 8 C s 162 -3.635599 6 C pz
center of mass
--------------
x = -0.10232616 y = -0.07067309 z = 0.10219429
moments of inertia (a.u.)
------------------
1486.983550017994 520.156671229406 419.609814449236
520.156671229406 1549.971119179156 -323.242784439675
419.609814449236 -323.242784439675 2246.992951567368
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.109662 2.017012 2.017012 -1.924361
1 0 1 0 0.333987 1.075588 1.075588 -1.817189
1 0 0 1 -1.176966 -2.572826 -2.572826 3.968686
2 2 0 0 -40.853839 -337.681179 -337.681179 634.508519
2 1 1 0 4.007121 133.882610 133.882610 -263.758100
2 1 0 1 4.933093 108.778348 108.778348 -212.623602
2 0 2 0 -54.255968 -312.594377 -312.594377 570.932786
2 0 1 1 -6.905290 -79.783510 -79.783510 152.661729
2 0 0 2 -47.044271 -131.192823 -131.192823 215.341375
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.437733 0.026351 2.626683 0.000188 0.000002 -0.001038
2 C -2.948518 2.276694 1.568035 -0.000112 -0.008284 -0.002647
3 O -3.100642 4.207372 2.775390 0.000534 0.004394 0.002636
4 C -2.110724 2.240268 -1.185509 0.000037 0.003969 0.000716
5 C 0.775538 2.005273 -1.438099 -0.000884 0.001103 -0.000517
6 C 2.069246 -0.192143 -0.018211 -0.001817 0.000330 0.001910
7 H 1.706245 -0.010341 2.001187 0.001086 0.000125 -0.000379
8 C 1.018139 -2.801742 -0.785462 -0.002103 0.000069 0.000025
9 O -1.196756 -3.369861 -0.654457 0.002252 -0.001192 -0.001833
10 O 2.746470 -4.419690 -1.588175 -0.002099 0.001199 0.001310
11 N 4.833616 -0.195705 -0.426758 0.001191 -0.003353 0.000647
12 H -3.004896 -1.333348 1.452409 0.000488 0.002322 0.001497
13 H -2.694626 4.018938 -2.025878 0.000101 -0.001164 0.000001
14 H -3.024190 0.707503 -2.211481 0.000673 -0.000577 -0.001070
15 H 1.641251 3.746227 -0.757480 -0.000474 -0.000231 -0.000274
16 H 1.242374 1.829128 -3.442339 0.000008 -0.000946 0.000411
17 H 4.372713 -3.511291 -1.447155 0.001429 -0.000070 -0.000325
18 H 5.774636 0.398245 1.125045 -0.000353 0.000999 -0.000564
19 H 5.314024 0.984199 -1.858377 -0.000143 0.001306 -0.000506
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.08 |
----------------------------------------
| WALL | 0.01 | 11.10 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -551.83409366 -4.8D-04 0.00508 0.00088 0.07195 0.21975 907.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34124 -0.00201
2 Stretch 1 12 0.97791 -0.00255
3 Stretch 2 3 1.20768 0.00508
4 Stretch 2 4 1.52319 0.00007
5 Stretch 4 5 1.53822 -0.00184
6 Stretch 4 13 1.08589 -0.00103
7 Stretch 4 14 1.08918 0.00066
8 Stretch 5 6 1.54447 0.00037
9 Stretch 5 15 1.09011 -0.00048
10 Stretch 5 16 1.09297 -0.00032
11 Stretch 6 7 1.09000 -0.00055
12 Stretch 6 8 1.54312 0.00041
13 Stretch 6 11 1.47873 0.00075
14 Stretch 8 9 1.21200 -0.00198
15 Stretch 8 10 1.32286 -0.00151
16 Stretch 10 17 0.98855 0.00118
17 Stretch 11 18 1.01049 -0.00032
18 Stretch 11 19 1.01410 0.00114
19 Bend 1 2 3 121.14945 -0.00023
20 Bend 1 2 4 116.39179 0.00086
21 Bend 2 1 12 110.03797 -0.00069
22 Bend 2 4 5 111.91027 -0.00128
23 Bend 2 4 13 107.33603 0.00048
24 Bend 2 4 14 110.92175 0.00078
25 Bend 3 2 4 122.42482 -0.00064
26 Bend 4 5 6 117.30436 -0.00094
27 Bend 4 5 15 108.67775 0.00003
28 Bend 4 5 16 108.39973 0.00055
29 Bend 5 4 13 108.48305 0.00059
30 Bend 5 4 14 109.70342 -0.00032
31 Bend 5 6 7 109.41336 -0.00006
32 Bend 5 6 8 112.70521 -0.00002
33 Bend 5 6 11 111.61258 0.00026
34 Bend 6 5 15 106.81436 0.00048
35 Bend 6 5 16 107.91981 -0.00004
36 Bend 6 8 9 123.74570 0.00170
37 Bend 6 8 10 114.48626 -0.00071
38 Bend 6 11 18 111.61033 -0.00019
39 Bend 6 11 19 110.88088 -0.00054
40 Bend 7 6 8 105.86741 0.00043
41 Bend 7 6 11 108.52896 -0.00010
42 Bend 8 6 11 108.47981 -0.00052
43 Bend 8 10 17 105.24250 0.00085
44 Bend 9 8 10 121.76414 -0.00098
45 Bend 13 4 14 108.36483 -0.00021
46 Bend 15 5 16 107.31946 -0.00003
47 Bend 18 11 19 106.98041 -0.00004
48 Torsion 1 2 4 5 -89.33127 0.00063
49 Torsion 1 2 4 13 151.75334 0.00034
50 Torsion 1 2 4 14 33.54406 -0.00013
51 Torsion 2 4 5 6 52.83614 -0.00006
52 Torsion 2 4 5 15 -68.37234 -0.00006
53 Torsion 2 4 5 16 175.29182 -0.00034
54 Torsion 3 2 1 12 -172.41995 0.00061
55 Torsion 3 2 4 5 88.57070 0.00028
56 Torsion 3 2 4 13 -30.34470 -0.00001
57 Torsion 3 2 4 14 -148.55398 -0.00048
58 Torsion 4 2 1 12 5.51077 0.00026
59 Torsion 4 5 6 7 -59.94077 0.00002
60 Torsion 4 5 6 8 57.55637 0.00052
61 Torsion 4 5 6 11 179.92405 0.00002
62 Torsion 5 6 8 9 -56.04015 0.00022
63 Torsion 5 6 8 10 124.66819 0.00011
64 Torsion 5 6 11 18 106.39379 -0.00027
65 Torsion 5 6 11 19 -12.77103 0.00027
66 Torsion 6 5 4 13 171.07092 0.00014
67 Torsion 6 5 4 14 -70.72786 0.00005
68 Torsion 6 8 10 17 1.40239 0.00001
69 Torsion 7 6 5 15 62.23363 -0.00019
70 Torsion 7 6 5 16 177.35720 -0.00000
71 Torsion 7 6 8 9 63.53123 0.00042
72 Torsion 7 6 8 10 -115.76042 0.00031
73 Torsion 7 6 11 18 -14.25971 -0.00029
74 Torsion 7 6 11 19 -133.42454 0.00025
75 Torsion 8 6 5 15 179.73078 0.00030
76 Torsion 8 6 5 16 -65.14566 0.00049
77 Torsion 8 6 11 18 -128.84506 -0.00048
78 Torsion 8 6 11 19 111.99012 0.00006
79 Torsion 9 8 6 11 179.84769 0.00028
80 Torsion 9 8 10 17 -177.90486 -0.00012
81 Torsion 10 8 6 11 0.55603 0.00017
82 Torsion 11 6 5 15 -57.90155 -0.00019
83 Torsion 11 6 5 16 57.22202 -0.00000
84 Torsion 13 4 5 15 49.86245 0.00014
85 Torsion 13 4 5 16 -66.47340 -0.00014
86 Torsion 14 4 5 15 168.06366 0.00006
87 Torsion 14 4 5 16 51.72782 -0.00023
Restricting large step in mode 1 eval= 3.8D-04 step=-7.1D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.77331E-06
Largest S eigenvalue : 6.77331E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.77D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 898.8
Time prior to 1st pass: 898.8
Grid integrated density: 78.000088404199
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8328146071 -1.12D+03 4.18D-04 9.27D-03 904.3
Grid integrated density: 78.000088655073
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8343488009 -1.53D-03 5.16D-05 1.69D-04 909.9
Grid integrated density: 78.000088653080
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8343449312 3.87D-06 3.08D-05 3.16D-04 915.5
Grid integrated density: 78.000088629457
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8343699828 -2.51D-05 1.04D-05 3.08D-05 921.2
Grid integrated density: 78.000088649573
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8343724400 -2.46D-06 3.53D-06 4.96D-06 926.8
Grid integrated density: 78.000088645030
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -551.8343728654 -4.25D-07 1.17D-06 2.24D-07 932.4
Total DFT energy = -551.834372865400
One electron energy = -1881.314173223542
Coulomb energy = 832.546507491777
Exchange-Corr. energy = -71.871851774663
Nuclear repulsion energy = 568.805144641027
Numeric. integr. density = 78.000088645030
Total iterative time = 33.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020295D+01
MO Center= -1.1D+00, 1.2D+00, -6.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565210 4 C s 89 0.452884 4 C s
Vector 11 Occ=2.000000D+00 E=-1.136880D+00
MO Center= 8.6D-01, -1.9D+00, -6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.409643 10 O s 252 0.251973 10 O s
219 0.246852 9 O s 190 0.225612 8 C s
Vector 12 Occ=2.000000D+00 E=-1.100497D+00
MO Center= -1.7D+00, 7.3D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.405032 1 O s 64 0.256083 3 O s
10 0.246418 1 O s 35 0.229601 2 C s
68 0.153194 3 O s
Vector 13 Occ=2.000000D+00 E=-1.053897D+00
MO Center= 2.2D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.414859 9 O s 248 -0.303645 10 O s
223 0.300861 9 O s 252 -0.190468 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018998D+00
MO Center= -1.6D+00, 1.2D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405563 3 O s 6 -0.326186 1 O s
68 0.278796 3 O s 10 -0.207589 1 O s
Vector 15 Occ=2.000000D+00 E=-9.479746D-01
MO Center= 2.2D+00, 2.7D-03, -1.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.434123 11 N s 151 0.223671 6 C s
281 0.222046 11 N s 273 -0.150764 11 N s
Vector 16 Occ=2.000000D+00 E=-8.233629D-01
MO Center= 1.5D-01, 8.2D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313840 5 C s 93 0.266165 4 C s
277 -0.174735 11 N s
Vector 17 Occ=2.000000D+00 E=-7.428819D-01
MO Center= 4.0D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.299001 6 C s 93 -0.259082 4 C s
277 -0.163694 11 N s 190 0.155954 8 C s
Vector 18 Occ=2.000000D+00 E=-6.722529D-01
MO Center= 1.4D-01, 4.9D-01, -3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299662 5 C s 93 -0.179434 4 C s
190 -0.178507 8 C s 35 -0.163060 2 C s
Vector 19 Occ=2.000000D+00 E=-6.347154D-01
MO Center= 9.8D-01, -1.7D+00, -5.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.281994 10 O px 190 -0.202189 8 C s
245 0.192932 10 O px 253 0.185255 10 O px
Vector 20 Occ=2.000000D+00 E=-6.110710D-01
MO Center= -1.3D+00, 9.8D-02, 8.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288549 1 O py 35 0.237371 2 C s
4 0.197169 1 O py 12 0.184884 1 O py
Vector 21 Occ=2.000000D+00 E=-5.749191D-01
MO Center= 1.3D+00, -2.4D-01, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.173036 11 N pz 154 0.153326 6 C pz
Vector 22 Occ=2.000000D+00 E=-5.443645D-01
MO Center= 7.9D-01, 2.2D-01, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.158345 11 N pz
Vector 23 Occ=2.000000D+00 E=-5.270533D-01
MO Center= 7.7D-01, -3.6D-02, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.203356 11 N px 152 0.185524 6 C px
Vector 24 Occ=2.000000D+00 E=-5.071617D-01
MO Center= -4.5D-02, 2.6D-01, -3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.138793 5 C py 252 -0.139156 10 O s
101 -0.136359 4 C s 322 -0.131898 14 H s
35 0.128997 2 C s
Vector 25 Occ=2.000000D+00 E=-4.953427D-01
MO Center= 1.6D-01, -3.8D-01, -2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.178001 9 O px
Vector 26 Occ=2.000000D+00 E=-4.807921D-01
MO Center= 2.2D-01, -9.2D-01, -2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.180423 4 C s 220 0.173313 9 O px
223 -0.172814 9 O s 191 -0.158642 8 C px
251 -0.151531 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.639951D-01
MO Center= -2.6D-01, -2.0D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.191252 4 C s
Vector 28 Occ=2.000000D+00 E=-4.567504D-01
MO Center= -7.7D-01, 8.9D-01, 6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.169626 3 O s 64 0.155879 3 O s
Vector 29 Occ=2.000000D+00 E=-4.472783D-01
MO Center= -6.1D-01, 9.9D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.188734 3 O s 66 0.178001 3 O py
Vector 30 Occ=2.000000D+00 E=-4.188220D-01
MO Center= -4.6D-03, -2.7D-01, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.140441 10 O pz 252 -0.135424 10 O s
125 0.131255 5 C pz 250 0.130552 10 O py
Vector 31 Occ=2.000000D+00 E=-4.063128D-01
MO Center= -2.3D-01, 1.2D-01, -6.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.180084 5 C s 159 0.167471 6 C s
198 -0.168209 8 C s 250 0.160739 10 O py
Vector 32 Occ=2.000000D+00 E=-3.971162D-01
MO Center= -2.6D-01, 5.8D-01, -7.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.137319 8 C s 123 -0.134786 5 C px
94 0.132747 4 C px 124 0.132092 5 C py
159 -0.132498 6 C s 101 0.130514 4 C s
Vector 33 Occ=2.000000D+00 E=-3.918682D-01
MO Center= 2.2D-01, 2.3D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.147984 6 C pz 176 0.147499 7 H s
Vector 34 Occ=2.000000D+00 E=-3.647464D-01
MO Center= -1.0D+00, 6.0D-01, 3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.242717 1 O pz 13 0.193884 1 O pz
5 0.168229 1 O pz 10 0.159287 1 O s
Vector 35 Occ=2.000000D+00 E=-3.495662D-01
MO Center= 3.2D-01, -1.9D+00, -5.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.290011 9 O pz 251 -0.278766 10 O pz
226 0.254971 9 O pz 255 -0.253719 10 O pz
218 0.197929 9 O pz 247 -0.190128 10 O pz
101 -0.175035 4 C s
Vector 36 Occ=2.000000D+00 E=-3.351632D-01
MO Center= 1.3D+00, -5.4D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.252339 11 N py 283 0.245358 11 N py
221 0.196931 9 O py 225 0.184656 9 O py
275 0.174441 11 N py
Vector 37 Occ=2.000000D+00 E=-3.200305D-01
MO Center= -1.6D+00, 9.8D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.282813 3 O px 7 0.271647 1 O px
11 0.260042 1 O px 69 -0.245064 3 O px
61 -0.193327 3 O px 3 0.186339 1 O px
Vector 38 Occ=2.000000D+00 E=-2.963945D-01
MO Center= 5.7D-01, -9.1D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.275344 9 O py 225 0.263678 9 O py
279 -0.197041 11 N py 217 0.191441 9 O py
283 -0.191334 11 N py
Vector 39 Occ=2.000000D+00 E=-2.763422D-01
MO Center= -1.6D+00, 1.8D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.419632 4 C s 67 -0.332524 3 O pz
71 -0.303483 3 O pz 159 -0.261592 6 C s
63 -0.230312 3 O pz 43 -0.204957 2 C s
66 0.177880 3 O py 70 0.157845 3 O py
Vector 40 Occ=0.000000D+00 E=-4.074215D-02
MO Center= 2.0D+00, 1.1D-01, -1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.106537 6 C s 43 0.946463 2 C s
130 0.861253 5 C s 364 -0.678664 18 H s
178 -0.653831 7 H s 160 0.602867 6 C px
334 -0.505146 15 H s 374 -0.487276 19 H s
281 0.479312 11 N s 344 -0.477776 16 H s
Vector 41 Occ=0.000000D+00 E=-2.709414D-02
MO Center= 1.5D+00, -7.1D-01, -5.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.202125 6 C s 160 0.928262 6 C px
101 -0.816683 4 C s 374 -0.775442 19 H s
130 0.727092 5 C s 162 -0.557824 6 C pz
364 -0.560045 18 H s 43 0.491807 2 C s
131 -0.480660 5 C px 285 -0.469134 11 N s
Vector 42 Occ=0.000000D+00 E=-1.489063D-02
MO Center= 2.6D-01, 1.1D+00, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.285402 4 C s 344 -1.535594 16 H s
159 -1.112373 6 C s 314 -1.038687 13 H s
364 0.813759 18 H s 178 0.784266 7 H s
198 0.669109 8 C s 133 -0.661937 5 C pz
324 -0.404811 14 H s 97 0.372743 4 C s
Vector 43 Occ=0.000000D+00 E= 7.388048D-04
MO Center= 9.9D-01, 2.3D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.395718 8 C s 178 -1.872180 7 H s
374 1.625915 19 H s 130 -1.200340 5 C s
324 -1.048215 14 H s 162 1.027977 6 C pz
161 0.968598 6 C py 334 0.854801 15 H s
43 0.837394 2 C s 200 0.766585 8 C py
Vector 44 Occ=0.000000D+00 E= 5.217624D-03
MO Center= -4.6D-01, 1.7D+00, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.224094 4 C s 314 -1.744041 13 H s
334 -1.641674 15 H s 130 1.319221 5 C s
131 1.066946 5 C px 43 1.041381 2 C s
103 1.014308 4 C py 178 -0.925841 7 H s
354 0.794120 17 H s 285 -0.726162 11 N s
Vector 45 Occ=0.000000D+00 E= 5.938939D-03
MO Center= 9.9D-01, -2.4D-01, -7.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.579944 8 C s 159 -2.680734 6 C s
101 2.486868 4 C s 130 -2.066854 5 C s
344 -1.722471 16 H s 354 -1.487102 17 H s
133 -1.233537 5 C pz 161 1.226937 6 C py
334 1.172023 15 H s 199 0.968837 8 C px
Vector 46 Occ=0.000000D+00 E= 2.805705D-02
MO Center= 7.7D-01, 5.2D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.516004 4 C s 159 -6.207441 6 C s
160 2.985319 6 C px 178 2.869128 7 H s
130 -2.637161 5 C s 198 2.120813 8 C s
43 -1.924678 2 C s 364 -1.884483 18 H s
324 -1.764862 14 H s 344 1.655664 16 H s
Vector 47 Occ=0.000000D+00 E= 2.990249D-02
MO Center= 1.2D+00, 1.7D-02, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.761614 8 C s 314 -2.763583 13 H s
344 2.743584 16 H s 130 -2.678010 5 C s
354 -2.335730 17 H s 334 -2.201467 15 H s
43 2.063299 2 C s 324 2.058429 14 H s
103 1.816973 4 C py 133 1.466254 5 C pz
Vector 48 Occ=0.000000D+00 E= 3.416686D-02
MO Center= -3.6D-01, 1.3D-01, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.350238 2 C s 130 -3.898606 5 C s
159 -3.773141 6 C s 344 3.191275 16 H s
374 -2.312276 19 H s 314 2.228341 13 H s
324 -2.222166 14 H s 304 -2.101241 12 H s
103 -2.009572 4 C py 198 1.982060 8 C s
Vector 49 Occ=0.000000D+00 E= 4.250287D-02
MO Center= 5.0D-01, 7.2D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.168065 15 H s 314 -4.252830 13 H s
43 4.218667 2 C s 178 -4.125571 7 H s
103 4.017326 4 C py 324 3.979186 14 H s
101 -3.651267 4 C s 132 -3.033745 5 C py
162 2.715158 6 C pz 130 -2.678075 5 C s
Vector 50 Occ=0.000000D+00 E= 5.354842D-02
MO Center= 2.0D-01, -5.1D-02, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.431299 8 C s 161 3.332662 6 C py
285 -3.126076 11 N s 160 2.973282 6 C px
131 -2.911656 5 C px 200 2.724389 8 C py
364 -2.169769 18 H s 101 -1.890656 4 C s
102 -1.534045 4 C px 178 1.492573 7 H s
Vector 51 Occ=0.000000D+00 E= 6.161280D-02
MO Center= 2.4D-01, 3.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.667074 2 C s 101 -4.870839 4 C s
285 -4.716373 11 N s 344 -4.088506 16 H s
159 3.915967 6 C s 160 3.807336 6 C px
324 3.100542 14 H s 131 2.892323 5 C px
46 -2.716767 2 C pz 102 2.471717 4 C px
Vector 52 Occ=0.000000D+00 E= 7.599709D-02
MO Center= 3.7D-01, 3.8D-01, -5.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.565117 4 C s 178 -5.213511 7 H s
130 4.598409 5 C s 285 -4.199335 11 N s
160 3.832753 6 C px 43 -3.272320 2 C s
374 -2.980654 19 H s 162 2.874958 6 C pz
304 2.412823 12 H s 324 -2.360778 14 H s
Vector 53 Occ=0.000000D+00 E= 7.770732D-02
MO Center= 3.1D-01, -3.8D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -4.000499 11 N s 43 3.844121 2 C s
314 -3.754958 13 H s 324 3.563985 14 H s
103 3.027249 4 C py 160 2.742076 6 C px
200 2.505189 8 C py 101 -2.153551 4 C s
374 -2.002091 19 H s 354 1.942737 17 H s
Vector 54 Occ=0.000000D+00 E= 8.478416D-02
MO Center= -6.2D-02, 2.2D-01, 4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.643194 4 C s 43 -10.007154 2 C s
159 -7.369058 6 C s 198 -6.909415 8 C s
160 -6.222079 6 C px 131 4.645207 5 C px
285 4.606700 11 N s 200 -3.002989 8 C py
161 -2.899589 6 C py 46 2.852935 2 C pz
Vector 55 Occ=0.000000D+00 E= 8.964481D-02
MO Center= 1.2D-01, 5.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.553411 4 C s 159 -4.903617 6 C s
161 -3.639938 6 C py 104 3.179851 4 C pz
43 -2.260423 2 C s 102 1.941129 4 C px
324 1.778633 14 H s 200 1.595458 8 C py
72 -1.479888 3 O s 199 -1.453583 8 C px
Vector 56 Occ=0.000000D+00 E= 9.231291D-02
MO Center= 4.4D-01, -1.6D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.960715 8 C s 43 4.153296 2 C s
160 3.896739 6 C px 130 -3.178005 5 C s
159 -3.072673 6 C s 101 2.886475 4 C s
104 -2.494131 4 C pz 285 -2.347509 11 N s
200 2.311185 8 C py 201 1.881650 8 C pz
Vector 57 Occ=0.000000D+00 E= 9.838455D-02
MO Center= -6.7D-02, 2.5D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.202123 8 C s 130 -9.127108 5 C s
43 7.293206 2 C s 159 -7.020747 6 C s
161 4.761277 6 C py 200 3.711830 8 C py
160 -3.449388 6 C px 46 -3.150292 2 C pz
199 2.265514 8 C px 104 -2.252649 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.024289D-01
MO Center= 2.3D-01, 1.5D+00, -8.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.302544 4 C s 43 5.068689 2 C s
334 -4.710297 15 H s 131 4.240980 5 C px
344 -3.722875 16 H s 130 3.068956 5 C s
314 -2.930297 13 H s 199 -2.342288 8 C px
103 2.300823 4 C py 104 -1.874879 4 C pz
Vector 59 Occ=0.000000D+00 E= 1.053792D-01
MO Center= -3.8D-01, -4.6D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.144784 4 C s 159 -13.233149 6 C s
198 10.269881 8 C s 130 -7.100567 5 C s
131 5.971463 5 C px 162 5.955717 6 C pz
43 -4.771157 2 C s 160 -4.478818 6 C px
285 4.464300 11 N s 102 3.891943 4 C px
Vector 60 Occ=0.000000D+00 E= 1.116974D-01
MO Center= 3.3D-01, 6.3D-02, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.143417 6 C s 101 -14.000700 4 C s
130 8.477225 5 C s 43 8.021067 2 C s
178 -6.228499 7 H s 131 -4.828314 5 C px
102 -2.866190 4 C px 198 -2.553091 8 C s
304 -2.491059 12 H s 285 -2.460103 11 N s
Vector 61 Occ=0.000000D+00 E= 1.194131D-01
MO Center= 6.5D-01, 5.7D-02, -6.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.232972 8 C s 43 -11.458114 2 C s
101 9.693072 4 C s 159 -8.446379 6 C s
161 7.335416 6 C py 133 -5.741565 5 C pz
104 5.555857 4 C pz 130 -5.421845 5 C s
344 -4.930569 16 H s 199 4.228428 8 C px
Vector 62 Occ=0.000000D+00 E= 1.275043D-01
MO Center= -9.5D-02, 6.3D-01, 8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.167053 4 C s 159 -10.310399 6 C s
178 -7.565700 7 H s 131 7.159050 5 C px
130 -7.119565 5 C s 162 6.943267 6 C pz
43 6.240468 2 C s 198 5.751477 8 C s
314 4.778427 13 H s 103 -4.470308 4 C py
Vector 63 Occ=0.000000D+00 E= 1.308907D-01
MO Center= 4.4D-01, 3.8D-02, -5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.480582 8 C s 130 -13.137334 5 C s
159 -13.049890 6 C s 161 7.222625 6 C py
334 -7.029792 15 H s 132 6.918755 5 C py
101 5.696905 4 C s 200 5.584557 8 C py
103 -5.156441 4 C py 344 5.075174 16 H s
Vector 64 Occ=0.000000D+00 E= 1.354691D-01
MO Center= -5.5D-01, 6.1D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.339415 6 C s 101 -6.667425 4 C s
103 6.675441 4 C py 324 5.345728 14 H s
102 -5.090466 4 C px 130 4.549975 5 C s
178 -4.390476 7 H s 314 -4.361606 13 H s
131 -3.856099 5 C px 46 3.797690 2 C pz
Vector 65 Occ=0.000000D+00 E= 1.387179D-01
MO Center= 1.3D+00, 4.1D-01, -9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.527804 5 C s 159 -9.084974 6 C s
43 8.890119 2 C s 285 6.510183 11 N s
178 5.833537 7 H s 334 -4.518202 15 H s
160 -4.454734 6 C px 131 4.420118 5 C px
46 -3.825697 2 C pz 198 3.794030 8 C s
Vector 66 Occ=0.000000D+00 E= 1.404913D-01
MO Center= -1.9D-01, 4.5D-02, -7.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 -7.390515 14 H s 160 6.737135 6 C px
161 -5.957997 6 C py 198 -5.944748 8 C s
344 5.701214 16 H s 133 5.477127 5 C pz
43 4.686334 2 C s 130 3.285643 5 C s
104 -3.173993 4 C pz 199 -3.183806 8 C px
Vector 67 Occ=0.000000D+00 E= 1.440201D-01
MO Center= 5.9D-01, 3.2D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.430547 4 C s 159 -21.358344 6 C s
198 19.962469 8 C s 130 -14.340060 5 C s
43 -7.862667 2 C s 161 7.836848 6 C py
162 5.726955 6 C pz 199 5.591898 8 C px
102 5.061368 4 C px 200 3.741621 8 C py
Vector 68 Occ=0.000000D+00 E= 1.472364D-01
MO Center= 1.3D-01, -6.5D-02, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.163719 4 C s 43 -20.368011 2 C s
130 8.114508 5 C s 198 -6.277764 8 C s
46 6.032141 2 C pz 324 -5.592864 14 H s
159 -5.347057 6 C s 104 5.085209 4 C pz
199 -4.823530 8 C px 133 4.780310 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.496459D-01
MO Center= 2.1D-01, 7.7D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.445231 6 C s 130 4.934570 5 C s
101 -4.546411 4 C s 131 -3.915901 5 C px
104 3.682835 4 C pz 43 -3.531077 2 C s
45 -3.428974 2 C py 314 3.438387 13 H s
285 -2.716277 11 N s 324 2.472254 14 H s
Vector 70 Occ=0.000000D+00 E= 1.577170D-01
MO Center= -4.1D-01, 6.9D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.339353 2 C s 130 -13.787397 5 C s
159 -8.787519 6 C s 102 7.940178 4 C px
334 7.102304 15 H s 132 -7.017302 5 C py
324 6.056747 14 H s 103 5.526742 4 C py
304 -5.453436 12 H s 160 5.115597 6 C px
Vector 71 Occ=0.000000D+00 E= 1.598606D-01
MO Center= -1.2D-01, 7.1D-01, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.962963 2 C s 198 -12.970381 8 C s
161 -9.820756 6 C py 102 8.057931 4 C px
104 -6.935749 4 C pz 103 -6.679823 4 C py
133 6.142286 5 C pz 46 -6.085199 2 C pz
314 6.031626 13 H s 131 5.625343 5 C px
Vector 72 Occ=0.000000D+00 E= 1.686282D-01
MO Center= 1.3D+00, 4.8D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.338323 2 C s 101 -12.231567 4 C s
198 9.450899 8 C s 132 6.648439 5 C py
104 -5.914916 4 C pz 130 -5.467248 5 C s
364 3.509706 18 H s 334 -3.384086 15 H s
159 3.260796 6 C s 161 3.005507 6 C py
Vector 73 Occ=0.000000D+00 E= 1.846492D-01
MO Center= 5.0D-01, -1.9D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.441107 4 C s 159 -16.361643 6 C s
198 -13.392927 8 C s 131 11.881126 5 C px
43 -8.946012 2 C s 132 -8.864699 5 C py
285 8.403510 11 N s 102 6.943002 4 C px
162 6.617151 6 C pz 161 -6.417234 6 C py
Vector 74 Occ=0.000000D+00 E= 1.883501D-01
MO Center= 7.8D-01, 8.8D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.137087 4 C s 159 -26.793762 6 C s
131 15.170053 5 C px 130 -13.855535 5 C s
102 10.289404 4 C px 198 9.365049 8 C s
43 5.887958 2 C s 132 -5.253734 5 C py
178 3.565738 7 H s 103 3.231833 4 C py
Vector 75 Occ=0.000000D+00 E= 1.986098D-01
MO Center= -1.7D-01, 1.5D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.514309 4 C s 198 19.116403 8 C s
159 -17.038066 6 C s 43 -11.842599 2 C s
130 -8.788246 5 C s 104 7.141174 4 C pz
162 7.111041 6 C pz 178 -6.424064 7 H s
161 5.243624 6 C py 160 4.892269 6 C px
Vector 76 Occ=0.000000D+00 E= 2.082223D-01
MO Center= 3.2D-01, -6.3D-02, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.902521 4 C s 198 -15.000308 8 C s
161 -14.108468 6 C py 43 -13.628302 2 C s
130 10.884333 5 C s 133 7.524450 5 C pz
131 6.445214 5 C px 162 5.847831 6 C pz
344 4.161874 16 H s 46 3.973510 2 C pz
Vector 77 Occ=0.000000D+00 E= 2.132482D-01
MO Center= 7.8D-01, 1.4D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.724081 4 C s 43 -14.260678 2 C s
159 -11.833005 6 C s 131 9.507867 5 C px
162 9.106110 6 C pz 132 -6.958612 5 C py
178 -5.972213 7 H s 285 -4.435329 11 N s
155 4.013083 6 C s 14 3.992688 1 O s
Vector 78 Occ=0.000000D+00 E= 2.163213D-01
MO Center= -5.2D-02, 3.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.669778 8 C s 130 -14.282743 5 C s
159 -10.366044 6 C s 161 9.947851 6 C py
200 6.309337 8 C py 104 -5.343566 4 C pz
285 -4.748873 11 N s 132 4.543631 5 C py
43 4.404751 2 C s 334 -4.402302 15 H s
Vector 79 Occ=0.000000D+00 E= 2.204040D-01
MO Center= 1.3D-01, 1.2D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.044100 2 C s 101 -21.925739 4 C s
198 -16.715511 8 C s 161 -10.454248 6 C py
104 -9.957884 4 C pz 159 9.356376 6 C s
162 -8.677630 6 C pz 133 7.057828 5 C pz
46 -6.110872 2 C pz 178 4.718912 7 H s
Vector 80 Occ=0.000000D+00 E= 2.310668D-01
MO Center= -1.5D-01, -2.3D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -16.008203 8 C s 130 15.321063 5 C s
159 15.290924 6 C s 43 -10.835145 2 C s
131 -6.908594 5 C px 102 -6.717489 4 C px
101 -4.835435 4 C s 161 -4.558019 6 C py
178 -4.487012 7 H s 104 4.455010 4 C pz
Vector 81 Occ=0.000000D+00 E= 2.364160D-01
MO Center= 7.8D-01, -2.1D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.128072 8 C s 103 5.649754 4 C py
178 -5.554788 7 H s 133 -5.097125 5 C pz
162 4.220336 6 C pz 159 4.183876 6 C s
161 3.496894 6 C py 131 -3.391916 5 C px
126 -3.342382 5 C s 102 -3.162144 4 C px
Vector 82 Occ=0.000000D+00 E= 2.437229D-01
MO Center= -3.8D-01, 6.4D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.835244 2 C s 130 -16.717642 5 C s
159 -11.911845 6 C s 131 10.574827 5 C px
102 9.708915 4 C px 46 -7.893113 2 C pz
104 -7.274355 4 C pz 198 6.958596 8 C s
14 -5.355650 1 O s 44 4.684964 2 C px
Vector 83 Occ=0.000000D+00 E= 2.527141D-01
MO Center= -1.6D-01, 1.4D-01, -7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.388949 4 C s 43 22.132127 2 C s
159 15.390324 6 C s 285 -7.671716 11 N s
103 7.355982 4 C py 160 6.818535 6 C px
104 -4.832816 4 C pz 133 -4.522503 5 C pz
314 -4.452351 13 H s 46 -4.300545 2 C pz
Vector 84 Occ=0.000000D+00 E= 2.680888D-01
MO Center= 2.1D-01, -8.7D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.648070 8 C s 43 10.121042 2 C s
130 -8.344201 5 C s 160 6.254977 6 C px
126 -6.020167 5 C s 200 5.476425 8 C py
324 -5.013022 14 H s 285 -4.219451 11 N s
103 -4.085529 4 C py 155 3.834134 6 C s
Vector 85 Occ=0.000000D+00 E= 2.730634D-01
MO Center= -5.8D-01, -4.1D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.242831 4 C s 159 -21.757441 6 C s
198 14.912948 8 C s 130 -11.050255 5 C s
43 -10.203968 2 C s 104 5.956081 4 C pz
102 5.815849 4 C px 131 5.471282 5 C px
161 5.465678 6 C py 132 -4.992423 5 C py
Vector 86 Occ=0.000000D+00 E= 2.739536D-01
MO Center= -1.7D-01, -4.6D-01, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.400990 6 C s 101 -11.272822 4 C s
130 9.824205 5 C s 198 -6.972570 8 C s
178 -5.858211 7 H s 285 -5.827746 11 N s
162 3.669815 6 C pz 200 -3.162273 8 C py
97 -2.970443 4 C s 177 -2.888576 7 H s
Vector 87 Occ=0.000000D+00 E= 2.778006D-01
MO Center= 2.9D-01, -2.5D-01, -8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.582175 8 C s 130 -18.367829 5 C s
285 15.987893 11 N s 159 -15.546415 6 C s
161 7.967500 6 C py 160 -5.704992 6 C px
199 5.432911 8 C px 132 4.558648 5 C py
101 4.192200 4 C s 227 -4.137349 9 O s
Vector 88 Occ=0.000000D+00 E= 2.832122D-01
MO Center= 4.2D-01, -8.6D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.280484 4 C s 159 -37.449750 6 C s
198 23.113542 8 C s 130 -21.154426 5 C s
43 -14.984557 2 C s 162 12.912027 6 C pz
131 11.891148 5 C px 160 -10.655963 6 C px
285 9.634653 11 N s 161 7.248026 6 C py
Vector 89 Occ=0.000000D+00 E= 2.900601D-01
MO Center= 2.5D-01, -2.1D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.521950 4 C py 159 5.825514 6 C s
198 -5.077825 8 C s 160 -4.725852 6 C px
130 4.233630 5 C s 314 -3.798589 13 H s
201 -3.437260 8 C pz 131 3.189449 5 C px
101 -3.131581 4 C s 126 3.121331 5 C s
Vector 90 Occ=0.000000D+00 E= 2.922577D-01
MO Center= 2.4D-01, -1.7D+00, -7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 11.269338 11 N s 160 -8.737712 6 C px
162 7.795296 6 C pz 198 -5.940344 8 C s
101 5.839638 4 C s 159 -5.548157 6 C s
200 -4.627096 8 C py 131 4.072033 5 C px
201 -3.443396 8 C pz 178 -3.243218 7 H s
Vector 91 Occ=0.000000D+00 E= 2.963059D-01
MO Center= -9.3D-01, -2.4D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.561552 4 C s 159 -21.240570 6 C s
198 15.174661 8 C s 43 -14.289085 2 C s
130 -11.379768 5 C s 160 8.778107 6 C px
161 4.337017 6 C py 324 -4.121637 14 H s
200 3.940385 8 C py 104 3.604073 4 C pz
Vector 92 Occ=0.000000D+00 E= 3.062071D-01
MO Center= -6.2D-01, 7.2D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.325178 4 C s 43 -31.011995 2 C s
159 -25.511193 6 C s 198 15.648031 8 C s
104 8.690885 4 C pz 46 7.836239 2 C pz
162 7.530899 6 C pz 131 4.739110 5 C px
161 4.552266 6 C py 103 -4.315160 4 C py
Vector 93 Occ=0.000000D+00 E= 3.085429D-01
MO Center= -5.8D-01, 2.1D-01, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.387551 8 C s 161 10.127176 6 C py
103 7.923594 4 C py 130 -7.406357 5 C s
43 -7.288391 2 C s 160 -6.912631 6 C px
159 -6.263827 6 C s 285 5.010298 11 N s
314 -4.686720 13 H s 39 4.589647 2 C s
Vector 94 Occ=0.000000D+00 E= 3.199372D-01
MO Center= -1.0D+00, 1.8D-01, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.945973 4 C s 159 -18.369506 6 C s
198 13.154208 8 C s 102 7.797057 4 C px
130 -6.906792 5 C s 131 6.448294 5 C px
162 4.364522 6 C pz 285 -4.066044 11 N s
199 3.967419 8 C px 161 3.684689 6 C py
Vector 95 Occ=0.000000D+00 E= 3.261161D-01
MO Center= -7.9D-01, -3.8D-01, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.573077 6 C px 198 8.695323 8 C s
256 -5.278646 10 O s 131 -4.650003 5 C px
303 -4.621765 12 H s 103 4.355484 4 C py
285 -4.281876 11 N s 314 -4.116726 13 H s
14 3.733867 1 O s 201 3.364526 8 C pz
Vector 96 Occ=0.000000D+00 E= 3.318878D-01
MO Center= -1.2D+00, 6.9D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.228372 4 C s 178 6.056966 7 H s
162 -5.659022 6 C pz 103 -4.692398 4 C py
256 -4.349671 10 O s 285 -3.799908 11 N s
132 3.694366 5 C py 334 -3.647887 15 H s
46 -3.598660 2 C pz 159 -3.344448 6 C s
Vector 97 Occ=0.000000D+00 E= 3.427476D-01
MO Center= -6.9D-01, 8.9D-01, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 13.052156 11 N s 43 12.453036 2 C s
130 -8.880737 5 C s 131 6.578630 5 C px
159 -6.573309 6 C s 72 -5.890970 3 O s
102 5.221899 4 C px 160 -4.998022 6 C px
103 4.926782 4 C py 46 -3.837578 2 C pz
Vector 98 Occ=0.000000D+00 E= 3.494162D-01
MO Center= 2.9D-01, -3.5D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.573623 6 C s 130 12.456840 5 C s
285 10.410786 11 N s 43 -10.110311 2 C s
160 -7.835090 6 C px 198 -6.926029 8 C s
102 -4.400301 4 C px 343 -3.638883 16 H s
227 -3.589889 9 O s 161 -3.471493 6 C py
Vector 99 Occ=0.000000D+00 E= 3.613564D-01
MO Center= -2.7D-01, 6.9D-01, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.636847 5 C s 159 27.956474 6 C s
43 -18.221869 2 C s 198 -17.108309 8 C s
285 -13.623996 11 N s 178 -8.282979 7 H s
102 -7.317653 4 C px 46 6.112334 2 C pz
14 5.865693 1 O s 177 -5.864322 7 H s
Vector 100 Occ=0.000000D+00 E= 3.656709D-01
MO Center= -2.6D-01, -9.5D-03, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.795601 4 C s 43 -14.438548 2 C s
198 -10.645612 8 C s 159 -9.226190 6 C s
130 7.922823 5 C s 104 6.779612 4 C pz
256 6.606551 10 O s 285 6.181313 11 N s
14 -6.129280 1 O s 162 5.276308 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.743499D-01
MO Center= 8.9D-02, -8.1D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.864899 4 C s 198 -19.465281 8 C s
43 -14.683060 2 C s 256 12.180535 10 O s
159 -10.991571 6 C s 285 9.581388 11 N s
130 7.530215 5 C s 353 -7.378542 17 H s
132 -7.307509 5 C py 131 6.934655 5 C px
Vector 102 Occ=0.000000D+00 E= 3.824287D-01
MO Center= -4.1D-01, 5.0D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.958815 2 C s 159 9.984064 6 C s
132 8.641125 5 C py 101 -8.369490 4 C s
256 -6.928637 10 O s 162 -6.786323 6 C pz
130 6.211067 5 C s 334 -6.056441 15 H s
161 -5.875839 6 C py 103 -5.741856 4 C py
Vector 103 Occ=0.000000D+00 E= 3.961051D-01
MO Center= -1.7D-01, 2.6D-01, 8.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.483873 4 C s 159 -26.021229 6 C s
131 13.343491 5 C px 285 12.558004 11 N s
102 10.687251 4 C px 198 -8.342419 8 C s
130 -6.860399 5 C s 161 -5.248357 6 C py
227 4.834900 9 O s 162 4.537419 6 C pz
Vector 104 Occ=0.000000D+00 E= 3.998837D-01
MO Center= -1.5D-01, -6.0D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.336606 2 C s 14 -13.405005 1 O s
101 -9.012585 4 C s 303 7.078393 12 H s
256 -6.117464 10 O s 39 4.974955 2 C s
46 -4.769023 2 C pz 72 -4.434540 3 O s
199 4.340131 8 C px 102 4.305010 4 C px
Vector 105 Occ=0.000000D+00 E= 4.162202D-01
MO Center= 1.3D-01, -6.1D-01, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.333522 2 C s 285 -13.058173 11 N s
14 -9.809922 1 O s 101 -8.606353 4 C s
160 7.958151 6 C px 199 -7.252907 8 C px
227 -6.314349 9 O s 303 6.271518 12 H s
256 6.082309 10 O s 104 -5.656218 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.239070D-01
MO Center= -4.7D-01, 3.9D-01, 6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.286278 2 C s 101 -8.578288 4 C s
39 8.266795 2 C s 103 8.261128 4 C py
14 -6.726383 1 O s 285 -6.338242 11 N s
72 -6.192900 3 O s 314 -5.126322 13 H s
46 -4.552806 2 C pz 132 -4.313697 5 C py
Vector 107 Occ=0.000000D+00 E= 4.385063D-01
MO Center= -3.0D-01, 5.4D-01, -4.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.161810 4 C s 159 -23.744484 6 C s
130 -12.132631 5 C s 198 11.379706 8 C s
131 10.754139 5 C px 97 7.602236 4 C s
285 6.541344 11 N s 162 4.950180 6 C pz
102 4.322717 4 C px 103 4.337468 4 C py
Vector 108 Occ=0.000000D+00 E= 4.476404D-01
MO Center= 3.6D-02, 6.2D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.465481 8 C s 101 -9.917586 4 C s
126 6.913439 5 C s 132 6.343571 5 C py
161 5.752062 6 C py 285 -5.385696 11 N s
200 5.230424 8 C py 14 4.736943 1 O s
227 -4.588302 9 O s 159 4.520800 6 C s
Vector 109 Occ=0.000000D+00 E= 4.625527D-01
MO Center= 2.6D-01, 3.1D-01, 8.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.804161 4 C s 198 -17.586007 8 C s
159 -11.593250 6 C s 161 -9.822734 6 C py
285 8.203882 11 N s 131 7.436078 5 C px
155 -6.695124 6 C s 256 6.088195 10 O s
133 5.640709 5 C pz 72 -5.241665 3 O s
Vector 110 Occ=0.000000D+00 E= 4.714092D-01
MO Center= 6.6D-02, 4.6D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.579414 5 C s 43 7.009851 2 C s
155 6.156895 6 C s 198 -5.921848 8 C s
103 -5.647329 4 C py 227 5.479034 9 O s
72 -4.676276 3 O s 314 4.031039 13 H s
323 -3.615364 14 H s 14 -3.431162 1 O s
Vector 111 Occ=0.000000D+00 E= 4.776937D-01
MO Center= -9.1D-01, 3.1D-01, -7.2D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.641202 2 C s 39 9.000367 2 C s
14 -8.062902 1 O s 198 7.098011 8 C s
227 -6.244315 9 O s 155 5.792684 6 C s
130 -4.855653 5 C s 97 4.507426 4 C s
72 -3.894648 3 O s 102 3.715198 4 C px
Vector 112 Occ=0.000000D+00 E= 4.842227D-01
MO Center= 2.0D-01, 7.2D-01, -3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.862469 4 C s 43 -11.312549 2 C s
159 -8.969530 6 C s 133 8.086452 5 C pz
97 5.676074 4 C s 344 4.812389 16 H s
161 -4.702254 6 C py 131 4.466562 5 C px
126 -4.179413 5 C s 155 4.059921 6 C s
Vector 113 Occ=0.000000D+00 E= 5.009909D-01
MO Center= 2.5D-01, 1.6D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.640004 6 C s 198 15.024709 8 C s
101 14.256333 4 C s 130 -13.491091 5 C s
43 12.095648 2 C s 194 8.198966 8 C s
131 7.555838 5 C px 227 -7.252378 9 O s
14 -6.884440 1 O s 102 5.643804 4 C px
center of mass
--------------
x = -0.10339573 y = -0.06621253 z = 0.10254089
moments of inertia (a.u.)
------------------
1487.428588099847 522.615655710291 424.925372594272
522.615655710291 1557.249625776310 -322.833178912824
424.925372594272 -322.833178912824 2254.112057719854
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.126936 2.064258 2.064258 -2.001581
1 0 1 0 0.319597 0.915117 0.915117 -1.510637
1 0 0 1 -1.174599 -2.584076 -2.584076 3.993552
2 2 0 0 -40.801233 -339.554110 -339.554110 638.306987
2 1 1 0 3.990596 134.474844 134.474844 -264.959091
2 1 0 1 5.091242 110.190499 110.190499 -215.289757
2 0 2 0 -54.225781 -312.533363 -312.533363 570.840945
2 0 1 1 -6.875621 -79.692481 -79.692481 152.509341
2 0 0 2 -47.050584 -131.316000 -131.316000 215.581416
Line search:
step= 1.00 grad=-3.8D-04 hess= 1.0D-04 energy= -551.834373 mode=downhill
new step= 1.86 predicted energy= -551.834449
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.84358366 0.02949624 1.39290876
2 C 6.0000 -1.56985896 1.21819077 0.82685738
3 O 8.0000 -1.65840689 2.24064733 1.45383901
4 C 6.0000 -1.11474098 1.17456620 -0.62892497
5 C 6.0000 0.41536997 1.05088963 -0.76833389
6 C 6.0000 1.10899485 -0.10057035 -0.01042592
7 H 1.0000 0.90309169 0.00208813 1.05670475
8 C 6.0000 0.54990464 -1.48262983 -0.40824556
9 O 8.0000 -0.61968784 -1.78428442 -0.27587780
10 O 8.0000 1.44689163 -2.32881106 -0.88768009
11 N 7.0000 2.56745252 -0.09215686 -0.23019160
12 H 1.0000 -1.61568474 -0.70428463 0.78264574
13 H 1.0000 -1.42329243 2.11486116 -1.08249647
14 H 1.0000 -1.60567129 0.35604908 -1.15256384
15 H 1.0000 0.87322109 1.98063610 -0.42198724
16 H 1.0000 0.64763078 0.94986233 -1.83435587
17 H 1.0000 2.30560268 -1.84211000 -0.83086850
18 H 1.0000 3.07285065 0.12467164 0.61719133
19 H 1.0000 2.83907604 0.58867494 -0.92705392
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.4391242935
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.0622291848 -1.2388779880 4.0193639429
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.77124E-06
Largest S eigenvalue : 6.77124E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.77D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 932.6
Time prior to 1st pass: 932.6
Grid integrated density: 78.000113615106
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8332924479 -1.12D+03 3.69D-04 6.84D-03 938.2
Grid integrated density: 78.000113894300
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8344253509 -1.13D-03 4.46D-05 1.24D-04 943.8
Grid integrated density: 78.000113895253
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8344224825 2.87D-06 2.64D-05 2.33D-04 949.5
Grid integrated density: 78.000113872897
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8344409676 -1.85D-05 8.92D-06 2.28D-05 955.1
Grid integrated density: 78.000113893132
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8344428040 -1.84D-06 2.97D-06 3.51D-06 960.7
Grid integrated density: 78.000113889308
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -551.8344431058 -3.02D-07 1.01D-06 1.67D-07 966.3
Total DFT energy = -551.834443105813
One electron energy = -1880.596277448839
Coulomb energy = 832.191760561481
Exchange-Corr. energy = -71.869050511929
Nuclear repulsion energy = 568.439124293474
Numeric. integr. density = 78.000113889308
Total iterative time = 33.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020313D+01
MO Center= -1.1D+00, 1.2D+00, -6.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452890 4 C s
Vector 11 Occ=2.000000D+00 E=-1.136836D+00
MO Center= 8.7D-01, -1.9D+00, -6.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.412507 10 O s 252 0.253913 10 O s
219 0.243314 9 O s 190 0.224939 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099584D+00
MO Center= -1.7D+00, 7.7D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.399083 1 O s 64 0.263740 3 O s
10 0.243119 1 O s 35 0.231005 2 C s
68 0.158171 3 O s
Vector 13 Occ=2.000000D+00 E=-1.053709D+00
MO Center= 2.1D-01, -1.7D+00, -4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.416764 9 O s 223 0.302206 9 O s
248 -0.300158 10 O s 252 -0.188628 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019045D+00
MO Center= -1.7D+00, 1.2D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.400276 3 O s 6 -0.333814 1 O s
68 0.275627 3 O s 10 -0.212671 1 O s
Vector 15 Occ=2.000000D+00 E=-9.480265D-01
MO Center= 2.2D+00, 4.9D-03, -1.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.434357 11 N s 151 0.223641 6 C s
281 0.223278 11 N s 273 -0.150919 11 N s
Vector 16 Occ=2.000000D+00 E=-8.229821D-01
MO Center= 1.6D-01, 8.2D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313921 5 C s 93 0.265395 4 C s
277 -0.174596 11 N s
Vector 17 Occ=2.000000D+00 E=-7.427246D-01
MO Center= 3.9D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.298389 6 C s 93 -0.260648 4 C s
277 -0.162796 11 N s 190 0.155388 8 C s
Vector 18 Occ=2.000000D+00 E=-6.720575D-01
MO Center= 1.5D-01, 4.8D-01, -3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299348 5 C s 93 -0.178664 4 C s
190 -0.179535 8 C s 35 -0.162432 2 C s
Vector 19 Occ=2.000000D+00 E=-6.347233D-01
MO Center= 1.0D+00, -1.7D+00, -5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.281991 10 O px 190 -0.202935 8 C s
245 0.192927 10 O px 253 0.185563 10 O px
Vector 20 Occ=2.000000D+00 E=-6.101005D-01
MO Center= -1.3D+00, 1.1D-01, 8.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288579 1 O py 35 0.237826 2 C s
4 0.197129 1 O py 12 0.185082 1 O py
Vector 21 Occ=2.000000D+00 E=-5.735521D-01
MO Center= 1.3D+00, -2.5D-01, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.171479 11 N pz 154 0.153552 6 C pz
Vector 22 Occ=2.000000D+00 E=-5.453187D-01
MO Center= 8.6D-01, 1.9D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.158437 11 N pz
Vector 23 Occ=2.000000D+00 E=-5.271438D-01
MO Center= 8.3D-01, -3.8D-02, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.203174 11 N px 152 0.187079 6 C px
Vector 24 Occ=2.000000D+00 E=-5.073301D-01
MO Center= -8.9D-02, 2.8D-01, -3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -0.139706 10 O s 35 0.135611 2 C s
124 0.134279 5 C py 101 -0.133552 4 C s
322 -0.132920 14 H s
Vector 25 Occ=2.000000D+00 E=-4.958343D-01
MO Center= 1.4D-01, -3.7D-01, -2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.178731 9 O px
Vector 26 Occ=2.000000D+00 E=-4.804791D-01
MO Center= 2.2D-01, -9.3D-01, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.172701 9 O px 223 -0.173433 9 O s
101 0.168107 4 C s 191 -0.163446 8 C px
251 -0.153204 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.632980D-01
MO Center= -2.7D-01, -2.1D-01, -1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.193317 4 C s
Vector 28 Occ=2.000000D+00 E=-4.566538D-01
MO Center= -8.0D-01, 9.4D-01, 6.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.170766 3 O s 64 0.154885 3 O s
Vector 29 Occ=2.000000D+00 E=-4.473639D-01
MO Center= -6.1D-01, 9.8D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.188343 3 O s 66 0.177890 3 O py
Vector 30 Occ=2.000000D+00 E=-4.190636D-01
MO Center= 1.4D-02, -3.0D-01, -3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.139763 10 O pz 252 -0.138019 10 O s
250 0.134144 10 O py 125 0.130262 5 C pz
Vector 31 Occ=2.000000D+00 E=-4.062756D-01
MO Center= -2.5D-01, 1.6D-01, -5.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.181627 5 C s 159 0.172484 6 C s
198 -0.167992 8 C s 250 0.154868 10 O py
Vector 32 Occ=2.000000D+00 E=-3.967636D-01
MO Center= -2.4D-01, 5.7D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.146227 8 C s 124 0.135570 5 C py
159 -0.135404 6 C s
Vector 33 Occ=2.000000D+00 E=-3.909849D-01
MO Center= 2.0D-01, 2.5D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.152951 6 C pz
Vector 34 Occ=2.000000D+00 E=-3.639257D-01
MO Center= -1.0D+00, 6.1D-01, 3.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244241 1 O pz 13 0.195355 1 O pz
5 0.169321 1 O pz 10 0.160668 1 O s
Vector 35 Occ=2.000000D+00 E=-3.496400D-01
MO Center= 3.2D-01, -1.9D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.289499 9 O pz 251 -0.275677 10 O pz
226 0.254716 9 O pz 255 -0.250953 10 O pz
218 0.197615 9 O pz 101 -0.187312 4 C s
247 -0.188013 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.352376D-01
MO Center= 1.3D+00, -5.5D-01, -2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.249747 11 N py 283 0.243111 11 N py
221 0.198358 9 O py 225 0.186090 9 O py
275 0.172605 11 N py
Vector 37 Occ=2.000000D+00 E=-3.198628D-01
MO Center= -1.6D+00, 9.7D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.279797 3 O px 7 0.272830 1 O px
11 0.260909 1 O px 69 -0.242323 3 O px
61 -0.191246 3 O px 3 0.187143 1 O px
Vector 38 Occ=2.000000D+00 E=-2.959440D-01
MO Center= 5.7D-01, -9.0D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.274298 9 O py 225 0.262496 9 O py
279 -0.195258 11 N py 217 0.190726 9 O py
283 -0.189644 11 N py
Vector 39 Occ=2.000000D+00 E=-2.764002D-01
MO Center= -1.6D+00, 1.8D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.420795 4 C s 67 -0.331319 3 O pz
71 -0.302271 3 O pz 159 -0.261596 6 C s
63 -0.229458 3 O pz 43 -0.204151 2 C s
66 0.176130 3 O py 70 0.156176 3 O py
Vector 40 Occ=0.000000D+00 E=-4.048991D-02
MO Center= 2.0D+00, 1.0D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.131343 6 C s 43 0.976419 2 C s
130 0.879035 5 C s 364 -0.683237 18 H s
178 -0.651129 7 H s 160 0.618032 6 C px
334 -0.518776 15 H s 374 -0.490621 19 H s
281 0.473945 11 N s 344 -0.470864 16 H s
Vector 41 Occ=0.000000D+00 E=-2.759265D-02
MO Center= 1.5D+00, -7.3D-01, -4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.176585 6 C s 160 0.887347 6 C px
101 -0.792360 4 C s 374 -0.759000 19 H s
130 0.715475 5 C s 364 -0.574117 18 H s
162 -0.532019 6 C pz 43 0.467016 2 C s
131 -0.459939 5 C px 344 -0.442029 16 H s
Vector 42 Occ=0.000000D+00 E=-1.478248D-02
MO Center= 2.5D-01, 1.1D+00, -7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.282741 4 C s 344 -1.557963 16 H s
159 -1.107581 6 C s 314 -1.062691 13 H s
364 0.808130 18 H s 178 0.790826 7 H s
198 0.751364 8 C s 133 -0.672923 5 C pz
324 -0.406402 14 H s 313 -0.379640 13 H s
Vector 43 Occ=0.000000D+00 E= 5.370996D-04
MO Center= 1.0D+00, 2.6D-01, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.377919 8 C s 178 -1.835984 7 H s
374 1.625828 19 H s 130 -1.180040 5 C s
324 -1.063647 14 H s 162 1.007060 6 C pz
161 0.975969 6 C py 334 0.896924 15 H s
43 0.773817 2 C s 133 -0.771105 5 C pz
Vector 44 Occ=0.000000D+00 E= 5.565294D-03
MO Center= 5.1D-01, 1.4D+00, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -1.893107 15 H s 314 -1.878660 13 H s
130 1.824903 5 C s 101 1.391353 4 C s
354 1.253576 17 H s 103 1.198353 4 C py
198 -1.158530 8 C s 159 1.031342 6 C s
43 0.975676 2 C s 178 -0.885045 7 H s
Vector 45 Occ=0.000000D+00 E= 6.136375D-03
MO Center= -5.3D-03, 4.1D-02, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.423463 8 C s 101 2.975261 4 C s
159 -2.460958 6 C s 344 -1.667058 16 H s
130 -1.533239 5 C s 354 -1.183504 17 H s
161 1.109115 6 C py 133 -1.040727 5 C pz
131 0.975378 5 C px 200 0.783105 8 C py
Vector 46 Occ=0.000000D+00 E= 2.803402D-02
MO Center= 7.8D-01, 5.1D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.558437 4 C s 159 -6.018490 6 C s
160 2.972503 6 C px 178 2.807949 7 H s
130 -2.322146 5 C s 43 -1.993556 2 C s
364 -1.923630 18 H s 324 -1.837376 14 H s
198 1.658413 8 C s 344 1.447381 16 H s
Vector 47 Occ=0.000000D+00 E= 2.998482D-02
MO Center= 1.2D+00, 5.1D-02, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.967690 8 C s 344 2.939868 16 H s
130 -2.866399 5 C s 314 -2.802394 13 H s
354 -2.330217 17 H s 334 -2.193024 15 H s
43 1.974701 2 C s 324 1.889213 14 H s
103 1.761438 4 C py 159 -1.567769 6 C s
Vector 48 Occ=0.000000D+00 E= 3.386964D-02
MO Center= -3.5D-01, 1.6D-01, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.983381 2 C s 159 -3.994725 6 C s
130 -3.819303 5 C s 344 3.139004 16 H s
314 2.400130 13 H s 324 -2.385195 14 H s
374 -2.267421 19 H s 103 -2.176246 4 C py
198 2.024964 8 C s 304 -2.022859 12 H s
Vector 49 Occ=0.000000D+00 E= 4.272979D-02
MO Center= 5.0D-01, 7.0D-01, -3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.120106 15 H s 43 4.536122 2 C s
314 -4.152109 13 H s 178 -4.035016 7 H s
324 3.985306 14 H s 103 3.957916 4 C py
101 -3.873274 4 C s 130 -2.998191 5 C s
132 -2.970980 5 C py 198 2.790424 8 C s
Vector 50 Occ=0.000000D+00 E= 5.354633D-02
MO Center= 2.1D-01, -7.3D-02, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.073173 8 C s 161 3.185605 6 C py
285 -3.074962 11 N s 131 -3.011049 5 C px
160 2.939379 6 C px 200 2.717936 8 C py
364 -2.135598 18 H s 101 -1.906611 4 C s
178 1.694646 7 H s 102 -1.646878 4 C px
Vector 51 Occ=0.000000D+00 E= 6.142697D-02
MO Center= 2.4D-01, 3.0D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.535202 2 C s 285 -4.716350 11 N s
101 -4.656349 4 C s 344 -4.009280 16 H s
160 3.803172 6 C px 159 3.726770 6 C s
324 3.037799 14 H s 131 2.892677 5 C px
46 -2.645670 2 C pz 102 2.496777 4 C px
Vector 52 Occ=0.000000D+00 E= 7.588727D-02
MO Center= 6.2D-01, 3.6D-01, -7.0D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.968324 4 C s 178 -5.228685 7 H s
285 -4.867178 11 N s 130 4.395145 5 C s
160 4.316178 6 C px 374 -3.226897 19 H s
162 2.743325 6 C pz 43 -2.329423 2 C s
131 2.233597 5 C px 304 2.219874 12 H s
Vector 53 Occ=0.000000D+00 E= 7.796352D-02
MO Center= 5.0D-02, -3.6D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.570654 2 C s 324 3.933100 14 H s
314 -3.896238 13 H s 101 -3.378409 4 C s
103 3.186563 4 C py 285 -3.156090 11 N s
200 2.528491 8 C py 354 2.103777 17 H s
160 1.956404 6 C px 201 1.834739 8 C pz
Vector 54 Occ=0.000000D+00 E= 8.471452D-02
MO Center= -1.2D-01, 2.6D-01, 4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.959958 4 C s 43 -9.861584 2 C s
159 -7.642597 6 C s 160 -6.100861 6 C px
198 -5.988274 8 C s 131 4.696707 5 C px
285 4.447870 11 N s 46 2.882170 2 C pz
132 -2.758833 5 C py 200 -2.747729 8 C py
Vector 55 Occ=0.000000D+00 E= 8.963879D-02
MO Center= 1.3D-01, 6.2D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.521770 4 C s 159 -4.830846 6 C s
161 -3.717071 6 C py 104 3.437604 4 C pz
43 -2.865709 2 C s 324 2.004768 14 H s
198 -1.857455 8 C s 102 1.770985 4 C px
199 -1.466558 8 C px 72 -1.364360 3 O s
Vector 56 Occ=0.000000D+00 E= 9.211820D-02
MO Center= 4.5D-01, -3.0D-01, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.880154 8 C s 43 4.580706 2 C s
160 3.969865 6 C px 159 -3.863107 6 C s
130 -3.826941 5 C s 101 3.155780 4 C s
200 2.799006 8 C py 104 -2.446132 4 C pz
285 -2.383554 11 N s 201 1.940022 8 C pz
Vector 57 Occ=0.000000D+00 E= 9.838706D-02
MO Center= -9.3D-02, 3.2D-01, -6.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.317466 8 C s 130 -9.126756 5 C s
43 7.012686 2 C s 159 -7.006511 6 C s
161 4.912147 6 C py 200 3.708679 8 C py
160 -3.460128 6 C px 46 -3.214404 2 C pz
199 2.270134 8 C px 314 -2.176136 13 H s
Vector 58 Occ=0.000000D+00 E= 1.025653D-01
MO Center= 2.4D-01, 1.6D+00, -8.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.568817 4 C s 43 5.009776 2 C s
334 -4.744210 15 H s 131 4.347535 5 C px
344 -3.678533 16 H s 314 -2.984301 13 H s
130 2.604453 5 C s 103 2.332838 4 C py
199 -2.199991 8 C px 104 -1.872456 4 C pz
Vector 59 Occ=0.000000D+00 E= 1.054069D-01
MO Center= -3.7D-01, -4.6D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.954232 4 C s 159 -13.583026 6 C s
198 10.558590 8 C s 130 -7.447772 5 C s
162 6.014804 6 C pz 131 5.936123 5 C px
43 -4.599507 2 C s 160 -4.558103 6 C px
285 4.532540 11 N s 102 3.911305 4 C px
Vector 60 Occ=0.000000D+00 E= 1.114828D-01
MO Center= 3.9D-01, 5.1D-02, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.232416 6 C s 101 -13.712061 4 C s
130 8.611604 5 C s 43 7.964096 2 C s
178 -6.489707 7 H s 131 -4.796779 5 C px
102 -2.889894 4 C px 198 -2.616613 8 C s
133 -2.553535 5 C pz 304 -2.444903 12 H s
Vector 61 Occ=0.000000D+00 E= 1.193731D-01
MO Center= 6.5D-01, 5.4D-02, -6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.303431 8 C s 43 -11.761417 2 C s
101 9.975790 4 C s 159 -8.743149 6 C s
161 7.297050 6 C py 104 5.621064 4 C pz
133 -5.639563 5 C pz 130 -5.395296 5 C s
344 -4.838222 16 H s 199 4.238308 8 C px
Vector 62 Occ=0.000000D+00 E= 1.276212D-01
MO Center= -8.6D-02, 6.1D-01, 6.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.446889 4 C s 159 -10.260022 6 C s
178 -7.663701 7 H s 131 7.207722 5 C px
162 7.184159 6 C pz 130 -6.683313 5 C s
43 6.190589 2 C s 198 5.185614 8 C s
314 4.697820 13 H s 324 -4.557838 14 H s
Vector 63 Occ=0.000000D+00 E= 1.307966D-01
MO Center= 4.1D-01, 6.4D-02, -6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.585360 8 C s 130 -13.081532 5 C s
159 -12.737823 6 C s 132 7.217978 5 C py
161 7.171514 6 C py 334 -7.133482 15 H s
200 5.624676 8 C py 103 -5.492196 4 C py
344 5.182380 16 H s 101 4.705727 4 C s
Vector 64 Occ=0.000000D+00 E= 1.355226D-01
MO Center= -5.3D-01, 6.1D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.103707 6 C s 103 6.341576 4 C py
101 -6.129603 4 C s 102 -5.272317 4 C px
324 4.896570 14 H s 178 -4.566683 7 H s
130 4.363011 5 C s 46 4.086290 2 C pz
314 -4.007242 13 H s 131 -3.896881 5 C px
Vector 65 Occ=0.000000D+00 E= 1.384779D-01
MO Center= 1.3D+00, 3.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.990425 2 C s 130 -8.796814 5 C s
159 -8.248339 6 C s 285 6.136550 11 N s
178 5.328810 7 H s 160 -4.238098 6 C px
131 4.164172 5 C px 334 -4.090339 15 H s
344 3.733588 16 H s 46 -3.591254 2 C pz
Vector 66 Occ=0.000000D+00 E= 1.405179D-01
MO Center= -1.7D-01, 8.2D-02, -7.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.458246 8 C s 324 7.259149 14 H s
160 -6.636756 6 C px 161 6.405337 6 C py
344 -5.374994 16 H s 133 -5.326423 5 C pz
43 -4.711092 2 C s 130 -4.163954 5 C s
159 -3.874515 6 C s 102 3.243318 4 C px
Vector 67 Occ=0.000000D+00 E= 1.437890D-01
MO Center= 5.7D-01, 3.6D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.207891 4 C s 159 -19.832785 6 C s
198 19.744795 8 C s 130 -13.591745 5 C s
161 8.073326 6 C py 43 -7.624882 2 C s
199 5.659480 8 C px 162 5.593186 6 C pz
102 4.619945 4 C px 104 3.806557 4 C pz
Vector 68 Occ=0.000000D+00 E= 1.469618D-01
MO Center= 2.0D-01, -1.4D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.643720 4 C s 43 -20.092627 2 C s
159 -6.906840 6 C s 130 6.748528 5 C s
46 5.896324 2 C pz 324 -5.655733 14 H s
104 4.980713 4 C pz 198 -4.978713 8 C s
133 4.686239 5 C pz 199 -4.515513 8 C px
Vector 69 Occ=0.000000D+00 E= 1.495456D-01
MO Center= 1.9D-01, 7.8D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.496950 6 C s 130 7.654566 5 C s
43 -5.678490 2 C s 198 -4.555022 8 C s
131 -4.336310 5 C px 101 -4.144555 4 C s
104 3.960884 4 C pz 314 3.628037 13 H s
45 -3.301871 2 C py 285 -3.247248 11 N s
Vector 70 Occ=0.000000D+00 E= 1.578706D-01
MO Center= -3.9D-01, 6.8D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.239133 2 C s 130 -12.935342 5 C s
159 -7.969795 6 C s 334 7.483822 15 H s
132 -7.269272 5 C py 102 7.083361 4 C px
324 6.557533 14 H s 103 6.254505 4 C py
304 -5.545402 12 H s 160 4.988021 6 C px
Vector 71 Occ=0.000000D+00 E= 1.598972D-01
MO Center= -1.5D-01, 7.1D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.346570 2 C s 198 -12.045663 8 C s
161 -9.282317 6 C py 102 9.044636 4 C px
104 -6.949549 4 C pz 46 -6.387525 2 C pz
103 -6.048400 4 C py 131 5.853404 5 C px
133 5.778065 5 C pz 314 5.752986 13 H s
Vector 72 Occ=0.000000D+00 E= 1.691750D-01
MO Center= 1.4D+00, 4.7D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.220337 4 C s 43 12.084196 2 C s
198 9.718480 8 C s 132 6.342388 5 C py
104 -5.778488 4 C pz 130 -5.299641 5 C s
364 3.531869 18 H s 159 3.291898 6 C s
161 3.200349 6 C py 334 -3.022912 15 H s
Vector 73 Occ=0.000000D+00 E= 1.852096D-01
MO Center= 4.6D-01, -2.5D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.994475 4 C s 159 -15.106022 6 C s
198 -13.722286 8 C s 131 11.098471 5 C px
43 -9.313502 2 C s 285 8.806771 11 N s
132 -8.571835 5 C py 162 6.616058 6 C pz
160 -6.520651 6 C px 102 6.421711 4 C px
Vector 74 Occ=0.000000D+00 E= 1.880001D-01
MO Center= 8.2D-01, 9.4D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.435333 4 C s 159 -28.208259 6 C s
131 15.805019 5 C px 130 -14.328922 5 C s
102 10.761326 4 C px 198 9.081897 8 C s
132 -5.639417 5 C py 43 5.557510 2 C s
178 3.755740 7 H s 103 3.305444 4 C py
Vector 75 Occ=0.000000D+00 E= 1.982397D-01
MO Center= -2.0D-01, 1.5D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.982301 4 C s 198 19.392994 8 C s
159 -18.205993 6 C s 43 -11.879980 2 C s
130 -9.068698 5 C s 162 7.442294 6 C pz
104 7.083133 4 C pz 178 -6.576803 7 H s
161 5.168551 6 C py 160 4.898049 6 C px
Vector 76 Occ=0.000000D+00 E= 2.074925D-01
MO Center= 3.0D-01, -8.4D-02, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.022124 4 C s 198 -15.438081 8 C s
161 -14.104733 6 C py 43 -13.932169 2 C s
130 11.013084 5 C s 133 7.226825 5 C pz
131 6.494906 5 C px 162 5.840508 6 C pz
46 4.060044 2 C pz 344 3.897984 16 H s
Vector 77 Occ=0.000000D+00 E= 2.130862D-01
MO Center= 8.3D-01, 1.7D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.236931 4 C s 43 -14.833991 2 C s
159 -12.594892 6 C s 131 9.780117 5 C px
162 9.543175 6 C pz 132 -6.650629 5 C py
178 -6.094688 7 H s 285 -4.432671 11 N s
155 4.248903 6 C s 199 4.080885 8 C px
Vector 78 Occ=0.000000D+00 E= 2.163372D-01
MO Center= -1.7D-01, 4.4D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.705327 8 C s 130 -13.907257 5 C s
43 9.537862 2 C s 159 -8.173879 6 C s
161 7.961967 6 C py 104 -7.134692 4 C pz
200 6.039152 8 C py 132 5.746728 5 C py
334 -5.009050 15 H s 101 -4.833382 4 C s
Vector 79 Occ=0.000000D+00 E= 2.210123D-01
MO Center= 2.4D-01, 1.0D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.732831 2 C s 198 -21.560491 8 C s
101 -19.838243 4 C s 161 -12.530619 6 C py
159 10.696915 6 C s 104 -8.730680 4 C pz
162 -8.383440 6 C pz 133 6.792263 5 C pz
46 -5.567941 2 C pz 178 4.557332 7 H s
Vector 80 Occ=0.000000D+00 E= 2.314190D-01
MO Center= -2.0D-01, -3.3D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -14.712976 8 C s 159 14.285415 6 C s
130 13.516099 5 C s 43 -8.578984 2 C s
131 -6.223251 5 C px 102 -6.045628 4 C px
101 -5.168710 4 C s 178 -4.365597 7 H s
161 -3.988554 6 C py 104 3.946664 4 C pz
Vector 81 Occ=0.000000D+00 E= 2.357191D-01
MO Center= 7.7D-01, -2.2D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.899397 8 C s 103 5.683886 4 C py
178 -5.453111 7 H s 159 5.134321 6 C s
133 -4.720113 5 C pz 162 3.991163 6 C pz
131 -3.755332 5 C px 102 -3.723104 4 C px
126 -3.534241 5 C s 161 3.188271 6 C py
Vector 82 Occ=0.000000D+00 E= 2.437140D-01
MO Center= -3.8D-01, 7.3D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.139538 2 C s 130 -17.716899 5 C s
159 -12.767760 6 C s 131 10.770832 5 C px
102 9.994439 4 C px 198 8.358057 8 C s
46 -8.124404 2 C pz 104 -7.757888 4 C pz
14 -5.423458 1 O s 44 4.831903 2 C px
Vector 83 Occ=0.000000D+00 E= 2.525754D-01
MO Center= -1.1D-01, 1.0D-01, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.362964 4 C s 43 21.854029 2 C s
159 15.737163 6 C s 285 -8.018666 11 N s
103 7.236574 4 C py 160 6.941423 6 C px
104 -4.717265 4 C pz 133 -4.444322 5 C pz
314 -4.336914 13 H s 334 4.248557 15 H s
Vector 84 Occ=0.000000D+00 E= 2.679991D-01
MO Center= 1.9D-01, -7.1D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.537327 8 C s 130 -8.305867 5 C s
43 7.064419 2 C s 160 6.777617 6 C px
126 -5.879295 5 C s 200 5.532300 8 C py
159 -4.924446 6 C s 324 -4.663936 14 H s
285 -4.395550 11 N s 103 -4.185645 4 C py
Vector 85 Occ=0.000000D+00 E= 2.730283D-01
MO Center= -1.8D-01, -8.3D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.335811 4 C s 159 -11.880688 6 C s
43 -10.512417 2 C s 198 6.901140 8 C s
104 6.259866 4 C pz 132 -6.078398 5 C py
324 5.025375 14 H s 131 4.613218 5 C px
102 4.520520 4 C px 161 3.905182 6 C py
Vector 86 Occ=0.000000D+00 E= 2.738593D-01
MO Center= -5.2D-01, -1.7D-01, 7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.647351 6 C s 101 23.502045 4 C s
130 -15.542069 5 C s 198 15.526324 8 C s
285 7.079688 11 N s 178 6.496827 7 H s
161 4.526332 6 C py 200 4.482728 8 C py
102 4.451690 4 C px 131 4.379690 5 C px
Vector 87 Occ=0.000000D+00 E= 2.778113D-01
MO Center= 2.8D-01, -2.5D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.962082 8 C s 130 -15.454823 5 C s
285 15.014345 11 N s 159 -11.547310 6 C s
161 6.944260 6 C py 160 -5.141379 6 C px
199 4.957212 8 C px 132 4.690998 5 C py
103 -3.876072 4 C py 227 -3.863123 9 O s
Vector 88 Occ=0.000000D+00 E= 2.826826D-01
MO Center= 4.3D-01, -9.3D-01, -6.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.937990 4 C s 159 -37.734690 6 C s
198 24.253322 8 C s 130 -21.508059 5 C s
43 -15.306876 2 C s 162 13.188632 6 C pz
131 11.514338 5 C px 160 -11.086723 6 C px
285 10.470623 11 N s 161 7.628907 6 C py
Vector 89 Occ=0.000000D+00 E= 2.897840D-01
MO Center= 2.4D-01, -1.5D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.815532 6 C s 103 6.494235 4 C py
198 -6.327053 8 C s 130 5.243561 5 C s
160 -4.492725 6 C px 314 -3.768212 13 H s
161 -3.588097 6 C py 201 -3.539681 8 C pz
101 -3.321933 4 C s 126 3.235688 5 C s
Vector 90 Occ=0.000000D+00 E= 2.925571D-01
MO Center= 2.6D-01, -1.7D+00, -7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 11.086033 11 N s 160 -8.428214 6 C px
162 8.113562 6 C pz 101 7.680733 4 C s
159 -6.647637 6 C s 198 -4.801510 8 C s
200 -4.378198 8 C py 131 3.962240 5 C px
178 -3.453877 7 H s 201 -3.345343 8 C pz
Vector 91 Occ=0.000000D+00 E= 2.959043D-01
MO Center= -9.5D-01, -2.3D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.867260 4 C s 159 -20.383305 6 C s
198 14.341850 8 C s 43 -13.619199 2 C s
130 -11.108877 5 C s 160 8.681346 6 C px
161 4.316268 6 C py 200 3.750704 8 C py
324 -3.769306 14 H s 104 3.466666 4 C pz
Vector 92 Occ=0.000000D+00 E= 3.056320D-01
MO Center= -6.4D-01, 7.4D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.741762 4 C s 43 -31.332642 2 C s
159 -25.471103 6 C s 198 16.007971 8 C s
104 8.884690 4 C pz 46 7.884331 2 C pz
162 6.988856 6 C pz 103 -4.669597 4 C py
161 4.595446 6 C py 131 4.272568 5 C px
Vector 93 Occ=0.000000D+00 E= 3.090801D-01
MO Center= -5.6D-01, 1.7D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.680471 8 C s 161 10.125723 6 C py
103 7.902883 4 C py 130 -7.791175 5 C s
43 -7.342115 2 C s 160 -7.255881 6 C px
159 -6.809593 6 C s 285 5.622065 11 N s
314 -4.731943 13 H s 39 4.565460 2 C s
Vector 94 Occ=0.000000D+00 E= 3.202186D-01
MO Center= -1.1D+00, 2.1D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.378137 4 C s 159 -18.405401 6 C s
198 13.442195 8 C s 102 7.648643 4 C px
130 -7.058933 5 C s 131 6.110307 5 C px
162 4.313231 6 C pz 285 -4.022650 11 N s
161 3.902902 6 C py 199 3.887168 8 C px
Vector 95 Occ=0.000000D+00 E= 3.255414D-01
MO Center= -7.6D-01, -3.8D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.606512 6 C px 198 9.144588 8 C s
256 -5.380601 10 O s 303 -4.711462 12 H s
103 4.590279 4 C py 131 -4.502341 5 C px
285 -4.459071 11 N s 314 -4.186018 13 H s
14 3.788627 1 O s 162 -3.634834 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.319072D-01
MO Center= -1.2D+00, 7.0D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 6.251970 7 H s 101 6.048275 4 C s
162 -5.960050 6 C pz 103 -4.490725 4 C py
256 -4.199559 10 O s 285 -3.972615 11 N s
46 -3.649350 2 C pz 132 3.629808 5 C py
334 -3.571936 15 H s 159 -3.351075 6 C s
Vector 97 Occ=0.000000D+00 E= 3.426930D-01
MO Center= -7.1D-01, 9.1D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 14.002113 11 N s 43 12.571998 2 C s
130 -8.578942 5 C s 131 6.762835 5 C px
159 -6.230096 6 C s 72 -5.810696 3 O s
160 -5.838893 6 C px 102 5.151346 4 C px
103 4.453568 4 C py 303 4.188584 12 H s
Vector 98 Occ=0.000000D+00 E= 3.495865D-01
MO Center= 1.7D-01, -2.7D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.206560 6 C s 130 14.113880 5 C s
43 -11.579413 2 C s 285 8.094242 11 N s
198 -7.135473 8 C s 160 -7.076177 6 C px
102 -5.209480 4 C px 343 -3.707124 16 H s
161 -3.511870 6 C py 227 -3.506728 9 O s
Vector 99 Occ=0.000000D+00 E= 3.623226D-01
MO Center= -2.6D-01, 7.4D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.982247 5 C s 159 26.061219 6 C s
43 -19.148559 2 C s 198 -18.107094 8 C s
285 -12.475089 11 N s 178 -8.446581 7 H s
102 -6.555521 4 C px 46 6.209611 2 C pz
177 -5.984916 7 H s 14 5.850696 1 O s
Vector 100 Occ=0.000000D+00 E= 3.662270D-01
MO Center= -2.0D-01, -4.4D-02, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.390202 4 C s 43 -12.917372 2 C s
198 -11.500991 8 C s 159 -9.399313 6 C s
130 7.210932 5 C s 256 7.067926 10 O s
285 6.930202 11 N s 104 6.643824 4 C pz
14 -6.428845 1 O s 162 5.327181 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.755851D-01
MO Center= 8.6D-02, -7.7D-01, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.433358 4 C s 198 -18.736862 8 C s
43 -12.330770 2 C s 159 -11.571314 6 C s
256 11.554506 10 O s 285 10.867340 11 N s
353 -7.286290 17 H s 131 6.995138 5 C px
132 -6.234725 5 C py 162 5.684510 6 C pz
Vector 102 Occ=0.000000D+00 E= 3.818030D-01
MO Center= -3.7D-01, 3.9D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.161570 6 C s 43 10.448972 2 C s
101 -10.460397 4 C s 132 9.017121 5 C py
256 -7.970660 10 O s 162 -7.372878 6 C pz
130 6.428704 5 C s 334 -6.070522 15 H s
103 -6.011738 4 C py 161 -5.567758 6 C py
Vector 103 Occ=0.000000D+00 E= 3.956750D-01
MO Center= -1.6D-01, 2.2D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.196000 4 C s 159 -26.753863 6 C s
131 13.445627 5 C px 285 13.308995 11 N s
102 10.821075 4 C px 198 -8.696904 8 C s
130 -7.181573 5 C s 161 -5.245834 6 C py
227 5.059445 9 O s 43 -4.940888 2 C s
Vector 104 Occ=0.000000D+00 E= 3.991079D-01
MO Center= -1.5D-01, -6.0D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.002915 2 C s 14 -13.043282 1 O s
101 -9.224412 4 C s 303 6.961132 12 H s
256 -5.976632 10 O s 39 5.204061 2 C s
46 -4.707352 2 C pz 72 -4.545330 3 O s
199 4.164840 8 C px 44 4.133667 2 C px
Vector 105 Occ=0.000000D+00 E= 4.160139D-01
MO Center= 1.2D-01, -6.0D-01, -6.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.339543 2 C s 285 -12.828092 11 N s
14 -9.912081 1 O s 160 7.974560 6 C px
101 -7.707861 4 C s 199 -7.118839 8 C px
303 6.268795 12 H s 256 6.124517 10 O s
227 -5.995478 9 O s 104 -5.552056 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.240778D-01
MO Center= -4.8D-01, 3.4D-01, 7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.186663 2 C s 101 -8.823530 4 C s
39 8.222102 2 C s 103 8.189692 4 C py
14 -6.665277 1 O s 285 -6.086254 11 N s
72 -6.020728 3 O s 314 -5.053196 13 H s
46 -4.540393 2 C pz 132 -4.300041 5 C py
Vector 107 Occ=0.000000D+00 E= 4.394919D-01
MO Center= -2.8D-01, 5.5D-01, -4.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.952128 4 C s 159 -24.391614 6 C s
198 13.110239 8 C s 130 -13.004644 5 C s
131 11.058559 5 C px 97 7.682617 4 C s
285 6.159806 11 N s 162 5.243833 6 C pz
102 4.472757 4 C px 103 4.299441 4 C py
Vector 108 Occ=0.000000D+00 E= 4.478308D-01
MO Center= 2.7D-02, 6.1D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.401864 8 C s 101 -10.769171 4 C s
126 6.974127 5 C s 132 6.579301 5 C py
161 5.727879 6 C py 285 -5.660904 11 N s
200 5.230398 8 C py 159 5.078410 6 C s
14 4.786747 1 O s 227 -4.688233 9 O s
Vector 109 Occ=0.000000D+00 E= 4.619832D-01
MO Center= 3.0D-01, 2.7D-01, 6.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.575201 4 C s 198 -15.562114 8 C s
159 -11.960313 6 C s 161 -8.827646 6 C py
285 8.214029 11 N s 131 7.232469 5 C px
155 -6.712765 6 C s 256 6.081347 10 O s
72 -5.227885 3 O s 133 4.901949 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.718975D-01
MO Center= 1.5D-02, 5.3D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.594273 5 C s 43 7.219610 2 C s
198 -7.015860 8 C s 155 6.609802 6 C s
103 -5.688111 4 C py 227 5.453624 9 O s
72 -4.856989 3 O s 314 4.091324 13 H s
323 -3.771905 14 H s 14 -3.666026 1 O s
Vector 111 Occ=0.000000D+00 E= 4.781162D-01
MO Center= -9.2D-01, 2.9D-01, -2.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.826605 2 C s 39 8.697424 2 C s
14 -7.687833 1 O s 198 7.401948 8 C s
227 -6.244957 9 O s 155 5.952967 6 C s
97 4.606295 4 C s 130 -4.542532 5 C s
72 -3.659913 3 O s 285 -3.671109 11 N s
Vector 112 Occ=0.000000D+00 E= 4.843365D-01
MO Center= 1.7D-01, 7.7D-01, -3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.308980 4 C s 43 -11.798170 2 C s
159 -9.953078 6 C s 133 8.461803 5 C pz
97 5.494759 4 C s 344 5.139025 16 H s
161 -5.041815 6 C py 131 4.914976 5 C px
126 -4.322987 5 C s 14 3.781367 1 O s
Vector 113 Occ=0.000000D+00 E= 5.023543D-01
MO Center= 4.4D-01, 2.0D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.555514 6 C s 198 14.692534 8 C s
101 14.153026 4 C s 130 -13.182013 5 C s
43 12.013508 2 C s 194 8.079891 8 C s
131 7.533659 5 C px 14 -6.940035 1 O s
227 -6.765423 9 O s 102 5.740012 4 C px
center of mass
--------------
x = -0.10423113 y = -0.06225598 z = 0.10290458
moments of inertia (a.u.)
------------------
1487.796570937854 524.761897110011 429.395849353230
524.761897110011 1563.580016626498 -322.351999358484
429.395849353230 -322.351999358484 2260.151175902514
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.140580 2.101405 2.101405 -2.062229
1 0 1 0 0.306533 0.772705 0.772705 -1.238878
1 0 0 1 -1.173000 -2.596182 -2.596182 4.019364
2 2 0 0 -40.758150 -341.163386 -341.163386 641.568622
2 1 1 0 3.973461 134.993914 134.993914 -266.014368
2 1 0 1 5.223399 111.378810 111.378810 -217.534222
2 0 2 0 -54.190500 -312.459574 -312.459574 570.728648
2 0 1 1 -6.845148 -79.580764 -79.580764 152.316379
2 0 0 2 -47.064398 -131.441596 -131.441596 215.818794
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.483868 0.055740 2.632216 0.000205 0.000269 -0.000085
2 C -2.966603 2.302047 1.562534 -0.000702 0.001568 0.000978
3 O -3.133935 4.234209 2.747357 0.000439 -0.001652 -0.000478
4 C -2.106555 2.219608 -1.188496 -0.000165 0.001120 -0.000896
5 C 0.784935 1.985893 -1.451941 0.000462 -0.000817 0.001456
6 C 2.095696 -0.190050 -0.019702 0.000428 0.000303 0.000901
7 H 1.706596 0.003946 1.996882 0.000079 0.000122 0.000418
8 C 1.039169 -2.801764 -0.771472 0.003357 -0.000459 -0.002420
9 O -1.171040 -3.371809 -0.521333 -0.002735 0.000160 0.000988
10 O 2.734229 -4.400815 -1.677472 -0.001527 -0.000621 0.000308
11 N 4.851782 -0.174151 -0.434999 0.000408 -0.000135 -0.000992
12 H -3.053201 -1.330905 1.478986 -0.000489 -0.001058 -0.000317
13 H -2.689633 3.996508 -2.045622 -0.000324 0.000730 0.000297
14 H -3.034279 0.672835 -2.178030 0.000145 -0.000758 0.000083
15 H 1.650149 3.742860 -0.797440 0.000228 0.001192 0.000171
16 H 1.223845 1.794980 -3.466430 -0.000469 -0.000959 -0.001428
17 H 4.356957 -3.481083 -1.570114 0.000840 0.000325 0.000625
18 H 5.806846 0.235595 1.166322 -0.000470 0.000690 -0.000255
19 H 5.365076 1.112434 -1.751878 0.000289 -0.000019 0.000648
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.06 |
----------------------------------------
| WALL | 0.01 | 11.08 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -551.83444311 -3.5D-04 0.00270 0.00053 0.04647 0.16288 988.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34474 0.00058
2 Stretch 1 12 0.98122 0.00087
3 Stretch 2 3 1.20265 -0.00169
4 Stretch 2 4 1.52589 0.00022
5 Stretch 4 5 1.54142 0.00086
6 Stretch 4 13 1.08862 0.00060
7 Stretch 4 14 1.08866 0.00046
8 Stretch 5 6 1.54318 0.00015
9 Stretch 5 15 1.09271 0.00116
10 Stretch 5 16 1.09570 0.00138
11 Stretch 6 7 1.09165 0.00041
12 Stretch 6 8 1.54303 0.00069
13 Stretch 6 11 1.47495 0.00032
14 Stretch 8 9 1.21510 0.00270
15 Stretch 8 10 1.32305 -0.00062
16 Stretch 10 17 0.98868 0.00092
17 Stretch 11 18 1.01020 -0.00030
18 Stretch 11 19 1.01140 -0.00039
19 Bend 1 2 3 121.13648 -0.00004
20 Bend 1 2 4 115.91497 -0.00031
21 Bend 2 1 12 110.60781 0.00062
22 Bend 2 4 5 112.62243 0.00016
23 Bend 2 4 13 106.75465 0.00012
24 Bend 2 4 14 110.23602 -0.00037
25 Bend 3 2 4 122.93231 0.00035
26 Bend 4 5 6 117.49236 0.00029
27 Bend 4 5 15 108.60221 -0.00002
28 Bend 4 5 16 107.80694 -0.00042
29 Bend 5 4 13 108.23869 -0.00003
30 Bend 5 4 14 110.10938 -0.00002
31 Bend 5 6 7 108.97496 -0.00000
32 Bend 5 6 8 112.26174 -0.00032
33 Bend 5 6 11 111.53185 -0.00010
34 Bend 6 5 15 106.91048 -0.00018
35 Bend 6 5 16 108.28569 0.00015
36 Bend 6 8 9 122.89056 -0.00107
37 Bend 6 8 10 114.87396 0.00088
38 Bend 6 11 18 111.77378 -0.00043
39 Bend 6 11 19 111.84280 0.00028
40 Bend 7 6 8 105.54019 -0.00004
41 Bend 7 6 11 109.36735 -0.00004
42 Bend 8 6 11 108.96421 0.00051
43 Bend 8 10 17 104.66573 -0.00010
44 Bend 9 8 10 122.22715 0.00019
45 Bend 13 4 14 108.73540 0.00017
46 Bend 15 5 16 107.33817 0.00018
47 Bend 18 11 19 107.40432 -0.00016
48 Torsion 1 2 4 5 -90.07556 -0.00010
49 Torsion 1 2 4 13 151.26834 -0.00022
50 Torsion 1 2 4 14 33.33226 -0.00029
51 Torsion 2 4 5 6 53.17817 -0.00052
52 Torsion 2 4 5 15 -68.23044 -0.00047
53 Torsion 2 4 5 16 175.76968 -0.00045
54 Torsion 3 2 1 12 -172.95760 -0.00024
55 Torsion 3 2 4 5 88.47146 -0.00012
56 Torsion 3 2 4 13 -30.18464 -0.00025
57 Torsion 3 2 4 14 -148.12072 -0.00031
58 Torsion 4 2 1 12 5.61764 -0.00026
59 Torsion 4 5 6 7 -58.90114 -0.00011
60 Torsion 4 5 6 8 57.64236 -0.00035
61 Torsion 4 5 6 11 -179.74167 0.00001
62 Torsion 5 6 8 9 -59.05324 0.00010
63 Torsion 5 6 8 10 121.97625 0.00040
64 Torsion 5 6 11 18 113.21768 -0.00019
65 Torsion 5 6 11 19 -7.25420 0.00012
66 Torsion 6 5 4 13 170.96248 -0.00030
67 Torsion 6 5 4 14 -70.30010 -0.00013
68 Torsion 6 8 10 17 2.36480 0.00013
69 Torsion 7 6 5 15 63.37971 -0.00008
70 Torsion 7 6 5 16 178.75248 0.00012
71 Torsion 7 6 8 9 59.53467 -0.00010
72 Torsion 7 6 8 10 -119.43584 0.00019
73 Torsion 7 6 11 18 -7.39332 -0.00009
74 Torsion 7 6 11 19 -127.86520 0.00021
75 Torsion 8 6 5 15 179.92322 -0.00032
76 Torsion 8 6 5 16 -64.70401 -0.00013
77 Torsion 8 6 11 18 -122.29573 -0.00030
78 Torsion 8 6 11 19 117.23239 0.00000
79 Torsion 9 8 6 11 176.89071 0.00008
80 Torsion 9 8 10 17 -176.61330 0.00043
81 Torsion 10 8 6 11 -2.07981 0.00038
82 Torsion 11 6 5 15 -57.46081 0.00003
83 Torsion 11 6 5 16 57.91196 0.00023
84 Torsion 13 4 5 15 49.55388 -0.00025
85 Torsion 13 4 5 16 -66.44600 -0.00023
86 Torsion 14 4 5 15 168.29129 -0.00008
87 Torsion 14 4 5 16 52.29141 -0.00006
Restricting large step in mode 1 eval= 2.9D-04 step=-8.2D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72904E-06
Largest S eigenvalue : 6.72904E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.73D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 978.3
Time prior to 1st pass: 978.3
Grid integrated density: 78.000112568847
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8330376726 -1.12D+03 4.95D-04 9.15D-03 983.9
Grid integrated density: 78.000112849593
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8345698686 -1.53D-03 5.67D-05 1.25D-04 989.6
Grid integrated density: 78.000112754199
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8345768993 -7.03D-06 3.14D-05 1.51D-04 995.2
Grid integrated density: 78.000112804302
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8345884822 -1.16D-05 9.93D-06 3.48D-05 1000.8
Grid integrated density: 78.000112798469
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8345912949 -2.81D-06 4.01D-06 3.71D-06 1006.4
Grid integrated density: 78.000112796694
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -551.8345916410 -3.46D-07 1.12D-06 2.91D-07 1012.0
Total DFT energy = -551.834591640994
One electron energy = -1880.895233856931
Coulomb energy = 832.336535942568
Exchange-Corr. energy = -71.872922107443
Nuclear repulsion energy = 568.597028380811
Numeric. integr. density = 78.000112796694
Total iterative time = 33.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020329D+01
MO Center= -1.1D+00, 1.2D+00, -6.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565211 4 C s 89 0.452885 4 C s
Vector 11 Occ=2.000000D+00 E=-1.136783D+00
MO Center= 8.7D-01, -1.9D+00, -6.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.410321 10 O s 252 0.252412 10 O s
219 0.245790 9 O s 190 0.225829 8 C s
Vector 12 Occ=2.000000D+00 E=-1.100085D+00
MO Center= -1.7D+00, 7.7D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400631 1 O s 64 0.262020 3 O s
10 0.243774 1 O s 35 0.230695 2 C s
68 0.157037 3 O s
Vector 13 Occ=2.000000D+00 E=-1.054149D+00
MO Center= 2.2D-01, -1.7D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.415332 9 O s 223 0.301364 9 O s
248 -0.302576 10 O s 252 -0.190231 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019565D+00
MO Center= -1.7D+00, 1.2D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.401802 3 O s 6 -0.331863 1 O s
68 0.276672 3 O s 10 -0.211449 1 O s
Vector 15 Occ=2.000000D+00 E=-9.479245D-01
MO Center= 2.2D+00, 2.2D-03, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.434328 11 N s 151 0.223551 6 C s
281 0.223008 11 N s 273 -0.150838 11 N s
Vector 16 Occ=2.000000D+00 E=-8.237146D-01
MO Center= 1.6D-01, 8.1D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313987 5 C s 93 0.265352 4 C s
277 -0.175077 11 N s
Vector 17 Occ=2.000000D+00 E=-7.428524D-01
MO Center= 3.9D-01, 2.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.298051 6 C s 93 -0.261454 4 C s
277 -0.162967 11 N s 190 0.154621 8 C s
Vector 18 Occ=2.000000D+00 E=-6.724121D-01
MO Center= 1.6D-01, 4.9D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299900 5 C s 93 -0.177875 4 C s
190 -0.178319 8 C s 35 -0.161585 2 C s
Vector 19 Occ=2.000000D+00 E=-6.341779D-01
MO Center= 9.9D-01, -1.7D+00, -5.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.281027 10 O px 190 -0.204141 8 C s
245 0.192280 10 O px 253 0.184963 10 O px
Vector 20 Occ=2.000000D+00 E=-6.104529D-01
MO Center= -1.3D+00, 1.2D-01, 8.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288463 1 O py 35 0.238246 2 C s
4 0.197064 1 O py 12 0.185023 1 O py
Vector 21 Occ=2.000000D+00 E=-5.724636D-01
MO Center= 1.3D+00, -2.5D-01, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.165910 11 N pz 154 0.154211 6 C pz
Vector 22 Occ=2.000000D+00 E=-5.466323D-01
MO Center= 9.1D-01, 2.0D-01, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.161081 11 N pz
Vector 23 Occ=2.000000D+00 E=-5.274639D-01
MO Center= 8.5D-01, -5.4D-02, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205019 11 N px 152 0.187931 6 C px
Vector 24 Occ=2.000000D+00 E=-5.081925D-01
MO Center= -1.1D-01, 3.1D-01, -3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.140892 2 C s 252 -0.139328 10 O s
322 -0.133090 14 H s 124 0.130719 5 C py
101 -0.128888 4 C s
Vector 25 Occ=2.000000D+00 E=-4.964522D-01
MO Center= 1.3D-01, -3.6D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.177791 9 O px
Vector 26 Occ=2.000000D+00 E=-4.800207D-01
MO Center= 2.1D-01, -9.5D-01, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.175942 9 O s 220 0.174087 9 O px
191 -0.169049 8 C px 101 0.162416 4 C s
251 -0.153683 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.634604D-01
MO Center= -3.0D-01, -2.1D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.207698 4 C s 159 -0.150819 6 C s
Vector 28 Occ=2.000000D+00 E=-4.569811D-01
MO Center= -7.9D-01, 9.5D-01, 6.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.170528 3 O s 64 0.153179 3 O s
Vector 29 Occ=2.000000D+00 E=-4.475488D-01
MO Center= -6.0D-01, 9.7D-01, 4.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.187319 3 O s 66 0.177855 3 O py
Vector 30 Occ=2.000000D+00 E=-4.196532D-01
MO Center= -2.2D-03, -2.5D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.140227 10 O pz 125 0.134710 5 C pz
252 -0.133471 10 O s
Vector 31 Occ=2.000000D+00 E=-4.070524D-01
MO Center= -2.6D-01, 1.6D-01, -7.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.181080 5 C s 159 0.178709 6 C s
198 -0.167407 8 C s 250 0.160214 10 O py
Vector 32 Occ=2.000000D+00 E=-3.966252D-01
MO Center= -1.9D-01, 5.1D-01, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.157655 8 C s
Vector 33 Occ=2.000000D+00 E=-3.906906D-01
MO Center= 1.7D-01, 2.8D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.156624 6 C pz
Vector 34 Occ=2.000000D+00 E=-3.644250D-01
MO Center= -1.0D+00, 6.4D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244355 1 O pz 13 0.195273 1 O pz
5 0.169387 1 O pz 10 0.161362 1 O s
Vector 35 Occ=2.000000D+00 E=-3.495418D-01
MO Center= 3.4D-01, -1.9D+00, -5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.287224 9 O pz 251 -0.274178 10 O pz
226 0.252698 9 O pz 255 -0.249729 10 O pz
101 -0.213838 4 C s 218 0.196073 9 O pz
247 -0.186989 10 O pz 159 0.160790 6 C s
Vector 36 Occ=2.000000D+00 E=-3.356679D-01
MO Center= 1.3D+00, -5.7D-01, -2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.246649 11 N py 283 0.240073 11 N py
221 0.197048 9 O py 225 0.184726 9 O py
275 0.170388 11 N py
Vector 37 Occ=2.000000D+00 E=-3.203565D-01
MO Center= -1.6D+00, 1.0D+00, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.281099 3 O px 7 0.272063 1 O px
11 0.260297 1 O px 69 -0.243347 3 O px
61 -0.192141 3 O px 3 0.186631 1 O px
Vector 38 Occ=2.000000D+00 E=-2.959244D-01
MO Center= 5.9D-01, -9.1D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.272173 9 O py 225 0.260348 9 O py
279 -0.193122 11 N py 217 0.189230 9 O py
283 -0.187264 11 N py
Vector 39 Occ=2.000000D+00 E=-2.768064D-01
MO Center= -1.6D+00, 1.8D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.422299 4 C s 67 -0.334055 3 O pz
71 -0.304695 3 O pz 159 -0.260167 6 C s
63 -0.231358 3 O pz 43 -0.203696 2 C s
66 0.171775 3 O py 70 0.152222 3 O py
Vector 40 Occ=0.000000D+00 E=-3.973262D-02
MO Center= 2.1D+00, 1.7D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.214615 6 C s 43 1.024149 2 C s
130 0.946648 5 C s 364 -0.713490 18 H s
160 0.668235 6 C px 178 -0.633710 7 H s
334 -0.539452 15 H s 374 -0.524041 19 H s
281 0.482924 11 N s 344 -0.477106 16 H s
Vector 41 Occ=0.000000D+00 E=-2.766041D-02
MO Center= 1.4D+00, -8.0D-01, -4.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.083984 6 C s 160 0.813112 6 C px
101 -0.765190 4 C s 374 -0.721730 19 H s
130 0.667803 5 C s 364 -0.549840 18 H s
162 -0.519421 6 C pz 131 -0.453516 5 C px
178 0.429022 7 H s 344 -0.411682 16 H s
Vector 42 Occ=0.000000D+00 E=-1.495123D-02
MO Center= 2.0D-01, 1.1D+00, -7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.220317 4 C s 344 -1.546971 16 H s
159 -1.098075 6 C s 314 -1.071147 13 H s
198 0.824043 8 C s 178 0.807084 7 H s
364 0.798741 18 H s 133 -0.669578 5 C pz
324 -0.402875 14 H s 313 -0.381921 13 H s
Vector 43 Occ=0.000000D+00 E= 2.856665D-04
MO Center= 1.1D+00, 3.4D-01, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.290900 8 C s 178 -1.772262 7 H s
374 1.628248 19 H s 130 -1.194301 5 C s
324 -1.051155 14 H s 162 0.976497 6 C pz
334 0.976547 15 H s 161 0.953588 6 C py
133 -0.777934 5 C pz 200 0.744563 8 C py
Vector 44 Occ=0.000000D+00 E= 5.509057D-03
MO Center= -1.1D+00, 1.6D+00, -3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.915417 4 C s 314 -1.459589 13 H s
131 1.238524 5 C px 198 1.195171 8 C s
178 -1.186077 7 H s 334 -1.191115 15 H s
43 1.109757 2 C s 103 0.734752 4 C py
159 -0.675709 6 C s 344 -0.669799 16 H s
Vector 45 Occ=0.000000D+00 E= 6.349615D-03
MO Center= 1.6D+00, -2.0D-01, -8.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.579193 8 C s 159 -2.560777 6 C s
130 -2.301077 5 C s 354 -1.728125 17 H s
344 -1.609230 16 H s 101 1.505598 4 C s
334 1.493589 15 H s 161 1.292547 6 C py
133 -1.217156 5 C pz 314 1.214329 13 H s
Vector 46 Occ=0.000000D+00 E= 2.792395D-02
MO Center= 8.4D-01, 5.0D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.581153 4 C s 159 -5.755420 6 C s
160 2.947744 6 C px 178 2.789438 7 H s
43 -2.080859 2 C s 130 -2.038479 5 C s
364 -1.958432 18 H s 324 -1.785041 14 H s
334 1.362117 15 H s 344 1.291696 16 H s
Vector 47 Occ=0.000000D+00 E= 3.060190D-02
MO Center= 1.1D+00, 4.2D-02, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.251041 8 C s 344 3.172921 16 H s
130 -3.114444 5 C s 314 -2.761659 13 H s
354 -2.334423 17 H s 334 -2.244293 15 H s
43 2.166601 2 C s 159 -1.788354 6 C s
324 1.737453 14 H s 103 1.673759 4 C py
Vector 48 Occ=0.000000D+00 E= 3.351253D-02
MO Center= -3.8D-01, 2.0D-01, -5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.415886 6 C s 130 3.848316 5 C s
43 -3.571096 2 C s 344 -2.993104 16 H s
324 2.644427 14 H s 314 -2.612856 13 H s
103 2.386043 4 C py 374 2.260809 19 H s
198 -2.040364 8 C s 101 -1.968110 4 C s
Vector 49 Occ=0.000000D+00 E= 4.301426D-02
MO Center= 5.1D-01, 6.7D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.113710 15 H s 43 4.721188 2 C s
101 -3.997335 4 C s 314 -4.009248 13 H s
324 3.965663 14 H s 103 3.858829 4 C py
178 -3.865770 7 H s 130 -3.262681 5 C s
198 3.152409 8 C s 132 -2.923760 5 C py
Vector 50 Occ=0.000000D+00 E= 5.343992D-02
MO Center= 2.0D-01, -7.5D-02, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.556127 8 C s 131 -3.077534 5 C px
285 -2.992870 11 N s 161 2.934261 6 C py
160 2.899044 6 C px 200 2.671058 8 C py
364 -2.100130 18 H s 43 -2.077306 2 C s
178 1.999967 7 H s 132 1.843181 5 C py
Vector 51 Occ=0.000000D+00 E= 6.118475D-02
MO Center= 2.3D-01, 3.0D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.391136 2 C s 285 -4.727341 11 N s
101 -4.618168 4 C s 344 -3.907992 16 H s
160 3.796414 6 C px 159 3.657243 6 C s
324 2.903657 14 H s 131 2.826881 5 C px
46 -2.568352 2 C pz 102 2.427976 4 C px
Vector 52 Occ=0.000000D+00 E= 7.564743D-02
MO Center= 7.9D-01, 3.4D-01, -6.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.602396 4 C s 178 -5.261862 7 H s
285 -5.207098 11 N s 160 4.477354 6 C px
130 4.197009 5 C s 374 -3.358525 19 H s
162 2.728210 6 C pz 131 2.446235 5 C px
159 2.004104 6 C s 304 1.971609 12 H s
Vector 53 Occ=0.000000D+00 E= 7.860030D-02
MO Center= -1.5D-01, -2.7D-01, -9.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.055315 2 C s 101 -4.422127 4 C s
324 4.102366 14 H s 314 -3.884370 13 H s
103 3.231657 4 C py 200 2.486254 8 C py
285 -2.428533 11 N s 354 2.229006 17 H s
45 -1.963169 2 C py 201 1.936242 8 C pz
Vector 54 Occ=0.000000D+00 E= 8.462376D-02
MO Center= -1.4D-01, 2.5D-01, 4.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.006345 4 C s 43 -9.742534 2 C s
159 -7.812252 6 C s 160 -6.118871 6 C px
198 -5.223464 8 C s 131 4.616620 5 C px
285 4.388688 11 N s 46 2.887284 2 C pz
132 -2.627110 5 C py 44 -2.585101 2 C px
Vector 55 Occ=0.000000D+00 E= 8.974216D-02
MO Center= 1.3D-01, 6.6D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.958979 4 C s 159 -4.124944 6 C s
161 -3.882655 6 C py 104 3.843330 4 C pz
43 -3.693722 2 C s 198 -3.289791 8 C s
324 2.355925 14 H s 199 -1.562711 8 C px
285 1.542099 11 N s 102 1.430452 4 C px
Vector 56 Occ=0.000000D+00 E= 9.188079D-02
MO Center= 4.3D-01, -4.6D-01, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.254233 8 C s 159 -4.954435 6 C s
43 4.595035 2 C s 130 -4.431351 5 C s
101 3.966097 4 C s 160 3.821707 6 C px
200 3.279147 8 C py 285 -2.216121 11 N s
104 -2.061141 4 C pz 102 1.987916 4 C px
Vector 57 Occ=0.000000D+00 E= 9.825047D-02
MO Center= -1.1D-01, 3.9D-01, 3.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.635265 8 C s 130 -9.314985 5 C s
159 -7.075094 6 C s 43 6.825994 2 C s
161 5.112464 6 C py 200 3.770323 8 C py
160 -3.487242 6 C px 46 -3.274567 2 C pz
199 2.275793 8 C px 314 -2.130067 13 H s
Vector 58 Occ=0.000000D+00 E= 1.024689D-01
MO Center= 2.2D-01, 1.6D+00, -8.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.649923 4 C s 334 -4.819643 15 H s
43 4.785842 2 C s 131 4.739883 5 C px
344 -3.583451 16 H s 314 -2.965633 13 H s
103 2.334969 4 C py 104 -1.915696 4 C pz
159 -1.919404 6 C s 199 -1.922807 8 C px
Vector 59 Occ=0.000000D+00 E= 1.055547D-01
MO Center= -3.4D-01, -4.8D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.693488 4 C s 159 -13.758405 6 C s
198 10.323239 8 C s 130 -7.801426 5 C s
162 6.217026 6 C pz 131 5.861339 5 C px
160 -4.762993 6 C px 43 -4.703581 2 C s
285 4.588674 11 N s 102 3.984693 4 C px
Vector 60 Occ=0.000000D+00 E= 1.111444D-01
MO Center= 4.1D-01, 4.0D-02, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.727260 6 C s 101 -12.864577 4 C s
130 8.560360 5 C s 43 7.876787 2 C s
178 -6.583904 7 H s 131 -4.590512 5 C px
102 -2.828336 4 C px 133 -2.703862 5 C pz
162 2.635078 6 C pz 304 -2.473886 12 H s
Vector 61 Occ=0.000000D+00 E= 1.194477D-01
MO Center= 6.7D-01, 5.2D-02, -6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.377317 8 C s 43 -12.387882 2 C s
101 10.607054 4 C s 159 -9.177901 6 C s
161 7.192740 6 C py 104 5.729821 4 C pz
133 -5.507672 5 C pz 130 -5.434029 5 C s
344 -4.795142 16 H s 199 4.303607 8 C px
Vector 62 Occ=0.000000D+00 E= 1.279770D-01
MO Center= -5.8D-02, 6.3D-01, 9.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.729685 4 C s 159 -9.828753 6 C s
178 -7.971962 7 H s 162 7.455608 6 C pz
131 7.194398 5 C px 130 -6.053563 5 C s
43 5.936134 2 C s 314 4.521896 13 H s
324 -4.454935 14 H s 103 -4.243166 4 C py
Vector 63 Occ=0.000000D+00 E= 1.309200D-01
MO Center= 2.7D-01, 1.5D-01, -6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.552866 8 C s 130 -13.600525 5 C s
159 -13.347347 6 C s 161 7.516724 6 C py
132 7.276416 5 C py 334 -7.087887 15 H s
103 -5.884577 4 C py 200 5.880269 8 C py
344 5.073299 16 H s 101 4.981787 4 C s
Vector 64 Occ=0.000000D+00 E= 1.355002D-01
MO Center= -5.0D-01, 6.3D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.406369 6 C s 103 6.095671 4 C py
102 -5.667384 4 C px 101 -5.521415 4 C s
130 4.902445 5 C s 178 -4.762747 7 H s
46 4.610529 2 C pz 131 -4.533185 5 C px
324 4.328335 14 H s 43 -4.223506 2 C s
Vector 65 Occ=0.000000D+00 E= 1.382347D-01
MO Center= 1.3D+00, 3.5D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.736721 2 C s 130 -7.701744 5 C s
159 -6.891803 6 C s 285 5.620787 11 N s
178 4.722959 7 H s 344 4.039299 16 H s
160 -4.016243 6 C px 162 -3.794026 6 C pz
131 3.706194 5 C px 334 -3.582102 15 H s
Vector 66 Occ=0.000000D+00 E= 1.408796D-01
MO Center= -3.0D-01, 1.1D-01, -7.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.939415 8 C s 324 7.832271 14 H s
160 -6.955922 6 C px 161 6.660740 6 C py
133 -5.435278 5 C pz 344 -5.383225 16 H s
130 -4.558699 5 C s 199 3.670238 8 C px
43 -3.523752 2 C s 159 -3.374924 6 C s
Vector 67 Occ=0.000000D+00 E= 1.438320D-01
MO Center= 5.2D-01, 3.9D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.010514 8 C s 159 -18.453391 6 C s
101 18.101619 4 C s 130 -13.137637 5 C s
161 7.975971 6 C py 43 -6.683951 2 C s
199 5.703152 8 C px 162 5.602977 6 C pz
102 4.460691 4 C px 104 3.653790 4 C pz
Vector 68 Occ=0.000000D+00 E= 1.475293D-01
MO Center= 5.3D-01, -3.2D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.486634 4 C s 43 -19.801909 2 C s
159 -9.087069 6 C s 46 5.607537 2 C pz
324 -5.173250 14 H s 130 4.908081 5 C s
104 4.843854 4 C pz 133 4.248082 5 C pz
199 -3.756549 8 C px 198 -3.725193 8 C s
Vector 69 Occ=0.000000D+00 E= 1.492775D-01
MO Center= 1.3D-01, 8.0D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.727555 5 C s 159 9.088383 6 C s
43 -8.310414 2 C s 198 -6.655634 8 C s
131 -4.559380 5 C px 104 4.404691 4 C pz
314 3.794857 13 H s 285 -3.773808 11 N s
45 -3.204680 2 C py 46 3.197297 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.578199D-01
MO Center= -3.7D-01, 6.9D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.436220 2 C s 130 -12.149041 5 C s
334 7.645609 15 H s 132 -7.454622 5 C py
159 -7.345955 6 C s 102 7.032955 4 C px
324 6.517245 14 H s 103 6.161170 4 C py
304 -5.588580 12 H s 101 -5.178355 4 C s
Vector 71 Occ=0.000000D+00 E= 1.598207D-01
MO Center= -1.4D-01, 6.9D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.286854 2 C s 198 -12.383201 8 C s
161 -9.290269 6 C py 102 8.926060 4 C px
104 -6.898554 4 C pz 46 -6.391786 2 C pz
103 -6.102231 4 C py 133 5.821602 5 C pz
314 5.737509 13 H s 131 5.513616 5 C px
Vector 72 Occ=0.000000D+00 E= 1.700086D-01
MO Center= 1.4D+00, 4.5D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.168451 2 C s 101 -10.916682 4 C s
198 9.725502 8 C s 132 5.816233 5 C py
104 -5.503153 4 C pz 130 -5.213212 5 C s
364 3.628749 18 H s 161 3.215762 6 C py
314 -2.709753 13 H s 288 -2.662997 11 N pz
Vector 73 Occ=0.000000D+00 E= 1.862843D-01
MO Center= 4.4D-01, -1.3D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.588797 4 C s 159 -17.927914 6 C s
198 -12.638468 8 C s 131 12.558758 5 C px
43 -9.643714 2 C s 132 -9.297232 5 C py
285 9.165496 11 N s 102 7.478272 4 C px
162 7.051407 6 C pz 160 -6.505408 6 C px
Vector 74 Occ=0.000000D+00 E= 1.874916D-01
MO Center= 8.5D-01, 8.4D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -28.095969 6 C s 101 27.825173 4 C s
130 -15.411512 5 C s 131 15.057950 5 C px
198 11.194359 8 C s 102 10.469988 4 C px
43 6.073777 2 C s 132 -4.895294 5 C py
178 4.128807 7 H s 103 3.049761 4 C py
Vector 75 Occ=0.000000D+00 E= 1.974262D-01
MO Center= -2.0D-01, 1.6D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.781001 4 C s 198 19.054110 8 C s
159 -18.301140 6 C s 43 -10.866119 2 C s
130 -9.394321 5 C s 162 7.360576 6 C pz
104 6.819894 4 C pz 178 -6.583041 7 H s
131 4.953097 5 C px 160 4.846133 6 C px
Vector 76 Occ=0.000000D+00 E= 2.067803D-01
MO Center= 2.7D-01, -1.1D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.981581 4 C s 198 -16.067586 8 C s
43 -14.063748 2 C s 161 -14.074548 6 C py
130 11.256044 5 C s 133 6.952972 5 C pz
131 6.464092 5 C px 162 5.831517 6 C pz
46 4.128114 2 C pz 178 -3.619679 7 H s
Vector 77 Occ=0.000000D+00 E= 2.131988D-01
MO Center= 9.2D-01, 1.8D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.041359 4 C s 43 -15.934695 2 C s
159 -13.454369 6 C s 162 10.222945 6 C pz
131 9.820902 5 C px 198 6.763671 8 C s
178 -6.520856 7 H s 132 -6.146360 5 C py
285 -4.728238 11 N s 155 4.581978 6 C s
Vector 78 Occ=0.000000D+00 E= 2.166192D-01
MO Center= -2.2D-01, 4.7D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.534541 8 C s 130 -13.607621 5 C s
43 11.819559 2 C s 104 -7.805267 4 C pz
101 -7.669901 4 C s 161 7.083549 6 C py
159 -6.857687 6 C s 132 6.501239 5 C py
200 5.981308 8 C py 334 -5.317877 15 H s
Vector 79 Occ=0.000000D+00 E= 2.221636D-01
MO Center= 2.0D-01, 1.2D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -23.311300 8 C s 43 22.282658 2 C s
101 -17.679317 4 C s 161 -13.479063 6 C py
159 10.496279 6 C s 104 -8.290807 4 C pz
162 -7.948116 6 C pz 133 6.884284 5 C pz
46 -5.247247 2 C pz 130 4.710002 5 C s
Vector 80 Occ=0.000000D+00 E= 2.309821D-01
MO Center= -2.4D-01, -3.9D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.889459 6 C s 198 -13.782185 8 C s
130 12.540556 5 C s 43 -7.508344 2 C s
131 -6.008916 5 C px 101 -5.821693 4 C s
102 -5.786605 4 C px 178 -4.176639 7 H s
227 3.965341 9 O s 104 3.650815 4 C pz
Vector 81 Occ=0.000000D+00 E= 2.357744D-01
MO Center= 7.6D-01, -2.1D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.824840 6 C s 103 5.778877 4 C py
178 -5.237488 7 H s 198 4.366763 8 C s
133 -4.344561 5 C pz 102 -3.695076 4 C px
126 -3.635427 5 C s 162 3.546696 6 C pz
131 -3.458024 5 C px 101 -3.285157 4 C s
Vector 82 Occ=0.000000D+00 E= 2.434508D-01
MO Center= -3.9D-01, 7.7D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.022879 2 C s 130 -18.388091 5 C s
159 -13.352318 6 C s 131 10.948959 5 C px
102 10.097779 4 C px 198 9.003357 8 C s
46 -8.277802 2 C pz 104 -8.174865 4 C pz
14 -5.437563 1 O s 44 4.865910 2 C px
Vector 83 Occ=0.000000D+00 E= 2.527398D-01
MO Center= -2.9D-02, 5.9D-02, -5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -21.907216 4 C s 43 21.169596 2 C s
159 16.127191 6 C s 285 -8.549879 11 N s
160 7.078851 6 C px 103 7.028377 4 C py
104 -4.507060 4 C pz 132 -4.418963 5 C py
178 -4.385785 7 H s 334 4.386898 15 H s
Vector 84 Occ=0.000000D+00 E= 2.681049D-01
MO Center= 1.6D-01, -5.8D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.515222 8 C s 130 -8.376473 5 C s
159 -6.719268 6 C s 160 6.490317 6 C px
126 -5.779203 5 C s 200 5.524673 8 C py
43 4.227169 2 C s 285 -4.106699 11 N s
324 -4.068242 14 H s 178 -4.011196 7 H s
Vector 85 Occ=0.000000D+00 E= 2.723439D-01
MO Center= -4.0D-02, -9.2D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -9.826123 4 C s 43 9.084706 2 C s
132 6.359275 5 C py 104 -5.060454 4 C pz
130 -4.629343 5 C s 324 -4.493189 14 H s
285 3.975407 11 N s 131 -3.714865 5 C px
162 -3.634290 6 C pz 198 3.299448 8 C s
Vector 86 Occ=0.000000D+00 E= 2.738358D-01
MO Center= -7.1D-01, -6.7D-02, 7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.710216 4 C s 159 -27.809448 6 C s
198 16.037997 8 C s 130 -15.376928 5 C s
43 -9.206298 2 C s 285 6.620653 11 N s
131 6.323070 5 C px 102 6.001208 4 C px
178 5.622234 7 H s 161 5.486181 6 C py
Vector 87 Occ=0.000000D+00 E= 2.783654D-01
MO Center= 3.5D-01, -3.4D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.655502 8 C s 285 14.911723 11 N s
130 -14.090366 5 C s 159 -10.978264 6 C s
161 6.568499 6 C py 160 -5.324716 6 C px
199 4.936981 8 C px 132 3.792713 5 C py
227 -3.567231 9 O s 194 3.310396 8 C s
Vector 88 Occ=0.000000D+00 E= 2.821909D-01
MO Center= 4.4D-01, -9.8D-01, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.176591 4 C s 159 -36.783362 6 C s
198 24.420553 8 C s 130 -21.144834 5 C s
43 -15.534678 2 C s 162 13.320102 6 C pz
160 -11.112353 6 C px 131 10.843794 5 C px
285 10.362443 11 N s 161 7.635921 6 C py
Vector 89 Occ=0.000000D+00 E= 2.893290D-01
MO Center= 2.2D-01, -3.0D-02, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.036322 6 C s 198 -6.662747 8 C s
103 6.513749 4 C py 130 6.202212 5 C s
101 -4.209685 4 C s 314 -3.842857 13 H s
161 -3.786132 6 C py 126 3.600051 5 C s
160 -3.296024 6 C px 201 -3.149092 8 C pz
Vector 90 Occ=0.000000D+00 E= 2.928184D-01
MO Center= 2.5D-01, -1.7D+00, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.362944 11 N s 160 -8.835709 6 C px
162 8.472733 6 C pz 198 -6.496642 8 C s
101 5.851034 4 C s 200 -4.589630 8 C py
159 -4.096834 6 C s 131 3.897065 5 C px
178 -3.836793 7 H s 201 -3.853680 8 C pz
Vector 91 Occ=0.000000D+00 E= 2.953112D-01
MO Center= -9.8D-01, -2.4D-01, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.111442 4 C s 159 -21.175024 6 C s
198 14.369137 8 C s 43 -14.034331 2 C s
130 -11.486744 5 C s 160 8.348055 6 C px
161 4.242533 6 C py 324 -3.875608 14 H s
285 3.763008 11 N s 104 3.694097 4 C pz
Vector 92 Occ=0.000000D+00 E= 3.055472D-01
MO Center= -6.2D-01, 6.8D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.254632 4 C s 43 -31.327552 2 C s
159 -24.780078 6 C s 198 16.209638 8 C s
104 8.757220 4 C pz 46 7.774625 2 C pz
162 6.819570 6 C pz 161 4.809558 6 C py
103 -4.319120 4 C py 131 4.241690 5 C px
Vector 93 Occ=0.000000D+00 E= 3.098672D-01
MO Center= -5.7D-01, 2.6D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.532769 8 C s 161 10.132792 6 C py
130 -8.387013 5 C s 160 -8.252135 6 C px
103 7.982199 4 C py 159 -7.373528 6 C s
43 -6.884297 2 C s 285 6.320831 11 N s
39 4.728454 2 C s 314 -4.731043 13 H s
Vector 94 Occ=0.000000D+00 E= 3.201061D-01
MO Center= -1.1D+00, 2.1D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.086142 4 C s 159 -18.462620 6 C s
198 12.797031 8 C s 102 7.812793 4 C px
130 -7.252844 5 C s 131 6.206281 5 C px
162 4.772623 6 C pz 199 3.826779 8 C px
161 3.723825 6 C py 285 -3.646872 11 N s
Vector 95 Occ=0.000000D+00 E= 3.245767D-01
MO Center= -7.0D-01, -4.4D-01, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.531196 8 C s 160 9.873421 6 C px
256 -5.746343 10 O s 285 -4.795518 11 N s
103 4.667497 4 C py 303 -4.475256 12 H s
314 -4.173575 13 H s 131 -4.088840 5 C px
162 -4.005524 6 C pz 201 3.658935 8 C pz
Vector 96 Occ=0.000000D+00 E= 3.321208D-01
MO Center= -1.2D+00, 7.6D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 6.705863 7 H s 162 -6.218527 6 C pz
101 6.115800 4 C s 103 -4.188331 4 C py
46 -3.907353 2 C pz 159 -3.875930 6 C s
256 -3.880689 10 O s 334 -3.661455 15 H s
285 -3.592933 11 N s 132 3.478048 5 C py
Vector 97 Occ=0.000000D+00 E= 3.426202D-01
MO Center= -6.7D-01, 8.9D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 15.082473 11 N s 43 13.273743 2 C s
130 -8.069664 5 C s 131 6.943370 5 C px
160 -6.762273 6 C px 72 -5.768331 3 O s
159 -5.192951 6 C s 102 4.952585 4 C px
103 4.436775 4 C py 303 4.400388 12 H s
Vector 98 Occ=0.000000D+00 E= 3.500502D-01
MO Center= 1.2D-01, -2.3D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.404897 6 C s 130 14.099584 5 C s
43 -11.543688 2 C s 198 -7.001104 8 C s
285 6.739589 11 N s 160 -6.454519 6 C px
102 -5.438363 4 C px 343 -3.654900 16 H s
161 -3.359688 6 C py 131 -3.285156 5 C px
Vector 99 Occ=0.000000D+00 E= 3.630769D-01
MO Center= -1.5D-01, 6.5D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.888184 5 C s 159 22.993661 6 C s
43 -22.334619 2 C s 198 -21.095364 8 C s
101 13.695504 4 C s 285 -9.863459 11 N s
178 -8.452823 7 H s 46 6.755717 2 C pz
161 -6.529680 6 C py 177 -6.401128 7 H s
Vector 100 Occ=0.000000D+00 E= 3.669554D-01
MO Center= -2.7D-01, 3.6D-02, -1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.233162 4 C s 159 -12.958978 6 C s
285 8.905810 11 N s 14 -7.569499 1 O s
43 -7.351420 2 C s 198 -7.318301 8 C s
256 5.994162 10 O s 103 -5.793293 4 C py
102 5.077450 4 C px 104 5.034306 4 C pz
Vector 101 Occ=0.000000D+00 E= 3.761149D-01
MO Center= 2.2D-03, -5.7D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.266375 4 C s 198 -18.996000 8 C s
159 -11.615340 6 C s 285 11.558043 11 N s
256 10.749909 10 O s 43 -9.512608 2 C s
131 7.276204 5 C px 353 -7.085134 17 H s
161 -6.449978 6 C py 194 -5.216403 8 C s
Vector 102 Occ=0.000000D+00 E= 3.814376D-01
MO Center= -2.7D-01, 1.9D-01, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.201968 4 C s 159 -13.085145 6 C s
43 -12.068756 2 C s 132 -9.826208 5 C py
256 9.848292 10 O s 162 8.623343 6 C pz
130 -6.278693 5 C s 334 6.211614 15 H s
103 6.154295 4 C py 133 -5.323934 5 C pz
Vector 103 Occ=0.000000D+00 E= 3.954029D-01
MO Center= -1.4D-01, 1.9D-01, 3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.077582 4 C s 159 -28.388380 6 C s
131 13.929557 5 C px 285 13.910612 11 N s
102 11.193420 4 C px 198 -8.986278 8 C s
130 -8.290390 5 C s 43 -5.542753 2 C s
227 5.323599 9 O s 161 -5.242080 6 C py
Vector 104 Occ=0.000000D+00 E= 3.983761D-01
MO Center= -1.5D-01, -6.0D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.520176 2 C s 14 -12.919872 1 O s
101 -8.959240 4 C s 303 6.671855 12 H s
256 -6.148815 10 O s 39 5.403578 2 C s
46 -4.676931 2 C pz 72 -4.461595 3 O s
199 4.326985 8 C px 102 4.088885 4 C px
Vector 105 Occ=0.000000D+00 E= 4.170377D-01
MO Center= 8.1D-02, -5.5D-01, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.162859 2 C s 285 -12.934951 11 N s
14 -10.554288 1 O s 101 -8.623852 4 C s
160 7.860880 6 C px 199 -6.817608 8 C px
303 6.490744 12 H s 227 -5.896806 9 O s
256 5.920988 10 O s 104 -5.492516 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.242863D-01
MO Center= -4.6D-01, 3.2D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.371263 2 C s 39 8.074902 2 C s
103 8.046050 4 C py 101 -7.625867 4 C s
14 -6.268076 1 O s 72 -5.951254 3 O s
285 -5.601825 11 N s 314 -5.065584 13 H s
46 -4.415404 2 C pz 227 4.331086 9 O s
Vector 107 Occ=0.000000D+00 E= 4.400757D-01
MO Center= -2.5D-01, 5.5D-01, -5.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.683926 4 C s 159 -24.921928 6 C s
198 15.084281 8 C s 130 -14.209614 5 C s
131 11.182880 5 C px 97 7.870671 4 C s
285 5.826379 11 N s 162 5.430951 6 C pz
102 4.469908 4 C px 103 4.245407 4 C py
Vector 108 Occ=0.000000D+00 E= 4.486821D-01
MO Center= 4.0D-02, 5.8D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.005185 8 C s 101 -12.277027 4 C s
132 7.063703 5 C py 126 6.661150 5 C s
285 -6.165070 11 N s 159 6.059413 6 C s
161 5.481064 6 C py 200 5.136696 8 C py
227 -4.851000 9 O s 194 4.700149 8 C s
Vector 109 Occ=0.000000D+00 E= 4.610406D-01
MO Center= 1.8D-01, 3.7D-01, 1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.894223 4 C s 198 -14.740800 8 C s
159 -11.877814 6 C s 161 -8.323734 6 C py
285 7.966601 11 N s 131 6.902243 5 C px
155 -6.493442 6 C s 256 5.850548 10 O s
72 -5.567107 3 O s 102 4.779120 4 C px
Vector 110 Occ=0.000000D+00 E= 4.720102D-01
MO Center= 1.5D-02, 5.9D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.532702 2 C s 155 7.844273 6 C s
126 -7.459655 5 C s 198 -6.268789 8 C s
103 -4.962374 4 C py 72 -4.806970 3 O s
227 4.828651 9 O s 14 -4.640945 1 O s
314 3.835238 13 H s 194 -3.776049 8 C s
Vector 111 Occ=0.000000D+00 E= 4.783378D-01
MO Center= -8.8D-01, 1.5D-01, -3.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.588921 2 C s 198 8.797719 8 C s
39 8.200395 2 C s 227 -7.276992 9 O s
14 -6.971504 1 O s 155 5.279347 6 C s
97 4.805836 4 C s 130 -4.794775 5 C s
285 -3.978261 11 N s 72 -3.398318 3 O s
Vector 112 Occ=0.000000D+00 E= 4.842726D-01
MO Center= 1.9D-01, 7.4D-01, -3.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.775190 4 C s 43 -12.426386 2 C s
159 -9.940801 6 C s 133 8.542645 5 C pz
344 5.332202 16 H s 97 5.170387 4 C s
161 -5.162167 6 C py 131 4.911108 5 C px
126 -4.781360 5 C s 14 4.004833 1 O s
Vector 113 Occ=0.000000D+00 E= 5.025475D-01
MO Center= 3.4D-01, 1.1D-01, -8.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.737638 8 C s 159 -15.874282 6 C s
130 -14.379173 5 C s 101 12.479761 4 C s
43 11.725467 2 C s 194 8.902090 8 C s
227 -7.485910 9 O s 131 7.126582 5 C px
14 -6.511541 1 O s 102 5.518532 4 C px
center of mass
--------------
x = -0.10248325 y = -0.05651002 z = 0.09923792
moments of inertia (a.u.)
------------------
1491.655791230683 526.356761407279 429.947310655505
526.356761407279 1561.590184173956 -324.760004137211
429.947310655505 -324.760004137211 2257.128432643384
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.131803 2.036448 2.036448 -1.941093
1 0 1 0 0.301392 0.571838 0.571838 -0.842285
1 0 0 1 -1.147759 -2.457991 -2.457991 3.768223
2 2 0 0 -40.717238 -339.950071 -339.950071 639.182905
2 1 1 0 4.004317 135.424027 135.424027 -266.843737
2 1 0 1 5.311458 111.491693 111.491693 -217.671928
2 0 2 0 -54.331257 -312.681726 -312.681726 571.032194
2 0 1 1 -6.917402 -80.267254 -80.267254 153.617106
2 0 0 2 -47.050286 -132.091661 -132.091661 217.133036
Line search:
step= 1.00 grad=-1.9D-04 hess= 4.0D-05 energy= -551.834592 mode=downhill
new step= 2.37 predicted energy= -551.834666
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.82445165 0.06302158 1.42089526
2 C 6.0000 -1.56287863 1.23723182 0.81958388
3 O 8.0000 -1.65781964 2.28023487 1.41352456
4 C 6.0000 -1.11481778 1.15322384 -0.63592393
5 C 6.0000 0.41338200 1.03765202 -0.77907042
6 C 6.0000 1.09953133 -0.10263548 0.00007498
7 H 1.0000 0.87678326 0.00545251 1.06161888
8 C 6.0000 0.54949975 -1.48360840 -0.40886470
9 O 8.0000 -0.60256137 -1.81487794 -0.23752436
10 O 8.0000 1.44345261 -2.28761526 -0.96294574
11 N 7.0000 2.55898309 -0.09060924 -0.21276565
12 H 1.0000 -1.58242737 -0.68126179 0.82980777
13 H 1.0000 -1.43252364 2.07760547 -1.11254742
14 H 1.0000 -1.60464155 0.32221205 -1.13741236
15 H 1.0000 0.86970890 1.97147295 -0.45202835
16 H 1.0000 0.64650055 0.91769988 -1.83914383
17 H 1.0000 2.28610706 -1.77648817 -0.92771618
18 H 1.0000 3.07273611 0.00243354 0.65333059
19 H 1.0000 2.84459673 0.66464216 -0.82175170
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.8105321868
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.7631497876 -0.2895197532 3.4226613974
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.67839E-06
Largest S eigenvalue : 6.67839E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.68D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1012.2
Time prior to 1st pass: 1012.2
Grid integrated density: 78.000095834056
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8317532225 -1.12D+03 7.09D-04 1.71D-02 1017.8
Grid integrated density: 78.000096053116
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8346235586 -2.87D-03 8.00D-05 2.45D-04 1023.5
Grid integrated density: 78.000095965919
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8346340466 -1.05D-05 4.40D-05 3.21D-04 1029.1
Grid integrated density: 78.000096010552
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8346597292 -2.57D-05 1.36D-05 6.24D-05 1034.7
Grid integrated density: 78.000096004546
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8346646661 -4.94D-06 5.54D-06 7.85D-06 1040.4
Grid integrated density: 78.000096004686
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -551.8346654009 -7.35D-07 1.54D-06 5.41D-07 1046.0
Total DFT energy = -551.834665400948
One electron energy = -1881.297254031750
Coulomb energy = 832.530029442546
Exchange-Corr. energy = -71.877972998536
Nuclear repulsion energy = 568.810532186792
Numeric. integr. density = 78.000096004686
Total iterative time = 33.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020354D+01
MO Center= -1.1D+00, 1.2D+00, -6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565209 4 C s 89 0.452879 4 C s
Vector 11 Occ=2.000000D+00 E=-1.136817D+00
MO Center= 8.5D-01, -1.9D+00, -6.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.407434 10 O s 252 0.250315 10 O s
219 0.249028 9 O s 190 0.227074 8 C s
Vector 12 Occ=2.000000D+00 E=-1.100830D+00
MO Center= -1.7D+00, 7.8D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.402849 1 O s 64 0.259543 3 O s
10 0.244700 1 O s 35 0.230226 2 C s
68 0.155414 3 O s
Vector 13 Occ=2.000000D+00 E=-1.054807D+00
MO Center= 2.4D-01, -1.7D+00, -4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413414 9 O s 248 -0.305755 10 O s
223 0.300222 9 O s 252 -0.192379 10 O s
Vector 14 Occ=2.000000D+00 E=-1.020311D+00
MO Center= -1.6D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.403939 3 O s 6 -0.329072 1 O s
68 0.278154 3 O s 10 -0.209707 1 O s
Vector 15 Occ=2.000000D+00 E=-9.477442D-01
MO Center= 2.1D+00, -1.4D-03, -1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.434223 11 N s 151 0.223542 6 C s
281 0.222712 11 N s 273 -0.150716 11 N s
Vector 16 Occ=2.000000D+00 E=-8.247178D-01
MO Center= 1.6D-01, 8.0D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.314005 5 C s 93 0.265374 4 C s
277 -0.175746 11 N s
Vector 17 Occ=2.000000D+00 E=-7.430364D-01
MO Center= 3.8D-01, 2.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.297401 6 C s 93 -0.262560 4 C s
277 -0.163189 11 N s 190 0.153602 8 C s
Vector 18 Occ=2.000000D+00 E=-6.728894D-01
MO Center= 1.7D-01, 4.9D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.300540 5 C s 93 -0.176633 4 C s
190 -0.177077 8 C s 35 -0.160438 2 C s
Vector 19 Occ=2.000000D+00 E=-6.334855D-01
MO Center= 9.7D-01, -1.6D+00, -5.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.279431 10 O px 190 -0.205403 8 C s
245 0.191204 10 O px 253 0.183924 10 O px
Vector 20 Occ=2.000000D+00 E=-6.110141D-01
MO Center= -1.3D+00, 1.3D-01, 8.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288228 1 O py 35 0.238700 2 C s
4 0.196919 1 O py 12 0.184900 1 O py
Vector 21 Occ=2.000000D+00 E=-5.709765D-01
MO Center= 1.2D+00, -2.5D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.155940 11 N pz 154 0.154622 6 C pz
Vector 22 Occ=2.000000D+00 E=-5.483656D-01
MO Center= 1.0D+00, 2.1D-01, -9.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.165165 11 N pz
Vector 23 Occ=2.000000D+00 E=-5.278836D-01
MO Center= 8.8D-01, -7.2D-02, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207049 11 N px 152 0.188820 6 C px
Vector 24 Occ=2.000000D+00 E=-5.094392D-01
MO Center= -1.5D-01, 3.4D-01, -3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.148061 2 C s 252 -0.138441 10 O s
Vector 25 Occ=2.000000D+00 E=-4.972783D-01
MO Center= 1.2D-01, -3.5D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.177176 9 O px
Vector 26 Occ=2.000000D+00 E=-4.794317D-01
MO Center= 2.0D-01, -9.7D-01, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.178879 9 O s 191 0.175591 8 C px
220 -0.175156 9 O px 101 -0.154625 4 C s
251 0.154179 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.637470D-01
MO Center= -3.4D-01, -2.1D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225460 4 C s 159 -0.163389 6 C s
9 -0.152470 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.574070D-01
MO Center= -7.7D-01, 9.6D-01, 6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.168672 3 O s
Vector 29 Occ=2.000000D+00 E=-4.478142D-01
MO Center= -5.8D-01, 9.7D-01, 3.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.186172 3 O s 66 0.178024 3 O py
Vector 30 Occ=2.000000D+00 E=-4.205653D-01
MO Center= -2.3D-02, -1.9D-01, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.140545 5 C pz 251 0.139926 10 O pz
252 -0.126837 10 O s
Vector 31 Occ=2.000000D+00 E=-4.080861D-01
MO Center= -2.8D-01, 1.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.185580 6 C s 130 0.178603 5 C s
250 0.166452 10 O py 198 -0.164942 8 C s
Vector 32 Occ=2.000000D+00 E=-3.966192D-01
MO Center= -1.2D-01, 4.2D-01, -2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.171931 8 C s
Vector 33 Occ=2.000000D+00 E=-3.902989D-01
MO Center= 1.1D-01, 3.3D-01, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.157822 5 C px 154 -0.157779 6 C pz
Vector 34 Occ=2.000000D+00 E=-3.651485D-01
MO Center= -1.1D+00, 6.6D-01, 3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243802 1 O pz 13 0.194643 1 O pz
5 0.168984 1 O pz 10 0.161920 1 O s
Vector 35 Occ=2.000000D+00 E=-3.494511D-01
MO Center= 3.7D-01, -1.9D+00, -5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.283295 9 O pz 251 -0.271652 10 O pz
101 -0.251121 4 C s 226 0.249193 9 O pz
255 -0.247617 10 O pz 159 0.201784 6 C s
218 0.193405 9 O pz 247 -0.185262 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.359996D-01
MO Center= 1.4D+00, -6.0D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.240322 11 N py 283 0.234077 11 N py
221 0.195191 9 O py 225 0.182846 9 O py
275 0.165915 11 N py
Vector 37 Occ=2.000000D+00 E=-3.210687D-01
MO Center= -1.6D+00, 1.0D+00, 1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.282756 3 O px 7 0.270903 1 O px
11 0.259314 1 O px 69 -0.244638 3 O px
61 -0.193281 3 O px 3 0.185856 1 O px
Vector 38 Occ=2.000000D+00 E=-2.959993D-01
MO Center= 6.2D-01, -9.2D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.268876 9 O py 225 0.257068 9 O py
279 -0.189360 11 N py 217 0.186918 9 O py
283 -0.183140 11 N py
Vector 39 Occ=2.000000D+00 E=-2.773833D-01
MO Center= -1.6D+00, 1.9D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.422631 4 C s 67 -0.337669 3 O pz
71 -0.307892 3 O pz 159 -0.258812 6 C s
63 -0.233870 3 O pz 43 -0.201903 2 C s
66 0.165734 3 O py
Vector 40 Occ=0.000000D+00 E=-3.876197D-02
MO Center= 2.2D+00, 2.6D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.321126 6 C s 43 1.079996 2 C s
130 1.033844 5 C s 364 -0.753786 18 H s
160 0.731590 6 C px 178 -0.606804 7 H s
374 -0.572054 19 H s 334 -0.562403 15 H s
281 0.496877 11 N s 344 -0.487261 16 H s
Vector 41 Occ=0.000000D+00 E=-2.775806D-02
MO Center= 1.3D+00, -9.0D-01, -4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.938062 6 C s 101 -0.717367 4 C s
160 0.700794 6 C px 374 -0.661677 19 H s
130 0.577956 5 C s 364 -0.510457 18 H s
162 -0.499733 6 C pz 178 0.450953 7 H s
131 -0.444964 5 C px 197 -0.410421 8 C pz
Vector 42 Occ=0.000000D+00 E=-1.515199D-02
MO Center= 1.4D-01, 1.0D+00, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.119649 4 C s 344 -1.528434 16 H s
159 -1.086833 6 C s 314 -1.081101 13 H s
198 0.924689 8 C s 178 0.829818 7 H s
364 0.784297 18 H s 133 -0.665529 5 C pz
324 -0.402314 14 H s 162 -0.387268 6 C pz
Vector 43 Occ=0.000000D+00 E=-4.583915D-05
MO Center= 1.1D+00, 4.6D-01, -3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.116647 8 C s 178 -1.691642 7 H s
374 1.627228 19 H s 130 -1.179347 5 C s
334 1.059384 15 H s 324 -1.021677 14 H s
162 0.938140 6 C pz 161 0.892139 6 C py
133 -0.768007 5 C pz 200 0.704123 8 C py
Vector 44 Occ=0.000000D+00 E= 5.120879D-03
MO Center= -1.3D+00, 1.2D+00, -8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.201193 4 C s 198 2.158919 8 C s
159 -1.322393 6 C s 131 1.232217 5 C px
178 -1.234553 7 H s 314 -1.205810 13 H s
43 1.066630 2 C s 344 -0.996748 16 H s
334 -0.794545 15 H s 162 0.766786 6 C pz
Vector 45 Occ=0.000000D+00 E= 6.920840D-03
MO Center= 1.8D+00, -1.7D-03, -9.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.322837 8 C s 130 -2.265712 5 C s
159 -2.236042 6 C s 354 -1.815450 17 H s
334 1.646809 15 H s 344 -1.487530 16 H s
314 1.472811 13 H s 161 1.241572 6 C py
133 -1.147316 5 C pz 103 -1.110509 4 C py
Vector 46 Occ=0.000000D+00 E= 2.777979D-02
MO Center= 9.0D-01, 4.8D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.524561 4 C s 159 -5.375813 6 C s
160 2.917888 6 C px 178 2.754481 7 H s
43 -2.142559 2 C s 364 -2.001653 18 H s
324 -1.672055 14 H s 130 -1.663451 5 C s
334 1.446941 15 H s 314 -1.306982 13 H s
Vector 47 Occ=0.000000D+00 E= 3.146750D-02
MO Center= 1.1D+00, 1.9D-02, -1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.657236 8 C s 130 -3.568235 5 C s
344 3.574520 16 H s 314 -2.562877 13 H s
43 2.542468 2 C s 334 -2.350948 15 H s
354 -2.300382 17 H s 159 -2.266134 6 C s
133 1.780153 5 C pz 103 1.435222 4 C py
Vector 48 Occ=0.000000D+00 E= 3.306116D-02
MO Center= -3.9D-01, 2.7D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.853142 6 C s 130 3.698603 5 C s
324 3.037804 14 H s 101 -2.995350 4 C s
314 -2.999647 13 H s 43 -2.884952 2 C s
103 2.715778 4 C py 344 -2.617048 16 H s
374 2.252933 19 H s 304 1.837566 12 H s
Vector 49 Occ=0.000000D+00 E= 4.345408D-02
MO Center= 5.1D-01, 6.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.066104 15 H s 43 4.965628 2 C s
101 -4.177972 4 C s 324 3.902833 14 H s
314 -3.755660 13 H s 103 3.677248 4 C py
198 3.637886 8 C s 130 -3.588136 5 C s
178 -3.585923 7 H s 132 -2.832854 5 C py
Vector 50 Occ=0.000000D+00 E= 5.322792D-02
MO Center= 1.9D-01, -6.8D-02, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.806742 8 C s 131 -3.136429 5 C px
285 -2.850455 11 N s 160 2.819502 6 C px
43 -2.690480 2 C s 161 2.567413 6 C py
200 2.578892 8 C py 178 2.406704 7 H s
334 -2.168963 15 H s 132 2.146603 5 C py
Vector 51 Occ=0.000000D+00 E= 6.096162D-02
MO Center= 2.3D-01, 3.2D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.100943 2 C s 285 -4.741429 11 N s
101 -4.470441 4 C s 160 3.782606 6 C px
344 -3.708812 16 H s 159 3.571906 6 C s
131 2.745273 5 C px 324 2.639606 14 H s
46 -2.450813 2 C pz 102 2.331403 4 C px
Vector 52 Occ=0.000000D+00 E= 7.519634D-02
MO Center= 8.9D-01, 3.2D-01, -2.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -5.367403 11 N s 101 5.304662 4 C s
178 -5.285999 7 H s 160 4.468606 6 C px
130 3.910358 5 C s 374 -3.387603 19 H s
162 2.783723 6 C pz 131 2.626201 5 C px
159 1.930673 6 C s 304 1.674100 12 H s
Vector 53 Occ=0.000000D+00 E= 7.948076D-02
MO Center= -3.0D-01, -1.4D-01, -8.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.644799 2 C s 101 -5.596865 4 C s
324 4.096923 14 H s 314 -3.716364 13 H s
103 3.201306 4 C py 130 -2.564962 5 C s
200 2.482088 8 C py 354 2.334246 17 H s
45 -2.211962 2 C py 201 1.993311 8 C pz
Vector 54 Occ=0.000000D+00 E= 8.452052D-02
MO Center= -1.4D-01, 2.2D-01, 4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.779737 4 C s 43 -9.467062 2 C s
159 -8.031222 6 C s 160 -6.164341 6 C px
131 4.439591 5 C px 285 4.290919 11 N s
198 -4.113299 8 C s 46 2.859272 2 C pz
44 -2.570465 2 C px 132 -2.412046 5 C py
Vector 55 Occ=0.000000D+00 E= 8.965947D-02
MO Center= 1.7D-01, 6.1D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.948336 8 C s 43 5.094751 2 C s
101 -4.918478 4 C s 104 -4.371488 4 C pz
161 4.164805 6 C py 324 -2.764304 14 H s
159 2.568771 6 C s 285 -2.335036 11 N s
199 1.704499 8 C px 304 1.706003 12 H s
Vector 56 Occ=0.000000D+00 E= 9.183393D-02
MO Center= 3.7D-01, -5.6D-01, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.108991 8 C s 159 -6.336004 6 C s
101 5.110277 4 C s 130 -5.053345 5 C s
43 4.072101 2 C s 200 3.730050 8 C py
160 3.292081 6 C px 102 2.308037 4 C px
201 1.864040 8 C pz 285 -1.670946 11 N s
Vector 57 Occ=0.000000D+00 E= 9.807989D-02
MO Center= -1.3D-01, 4.8D-01, 7.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.038203 8 C s 130 -9.479612 5 C s
159 -7.188673 6 C s 43 6.584262 2 C s
161 5.346072 6 C py 200 3.836313 8 C py
160 -3.472351 6 C px 46 -3.324767 2 C pz
199 2.227917 8 C px 314 -2.083363 13 H s
Vector 58 Occ=0.000000D+00 E= 1.023505D-01
MO Center= 2.1D-01, 1.5D+00, -7.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.992691 4 C s 131 5.207415 5 C px
334 -4.895866 15 H s 43 4.334674 2 C s
159 -3.562911 6 C s 344 -3.429830 16 H s
198 3.001503 8 C s 314 -2.907076 13 H s
103 2.324856 4 C py 104 -1.925683 4 C pz
Vector 59 Occ=0.000000D+00 E= 1.056620D-01
MO Center= -2.8D-01, -4.8D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.148590 4 C s 159 -13.829392 6 C s
198 9.924858 8 C s 130 -8.112638 5 C s
162 6.517759 6 C pz 131 5.692704 5 C px
160 -4.997487 6 C px 43 -4.775025 2 C s
285 4.625660 11 N s 102 4.032906 4 C px
Vector 60 Occ=0.000000D+00 E= 1.107837D-01
MO Center= 4.1D-01, 3.7D-02, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.033733 6 C s 101 -11.834368 4 C s
130 8.331639 5 C s 43 7.961303 2 C s
178 -6.707337 7 H s 131 -4.259013 5 C px
162 2.906236 6 C pz 133 -2.843158 5 C pz
102 -2.706793 4 C px 304 -2.483504 12 H s
Vector 61 Occ=0.000000D+00 E= 1.194944D-01
MO Center= 6.8D-01, 5.9D-02, -5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.357899 8 C s 43 -13.045034 2 C s
101 11.142506 4 C s 159 -9.556106 6 C s
161 6.993128 6 C py 104 5.873206 4 C pz
130 -5.360845 5 C s 133 -5.325145 5 C pz
344 -4.695721 16 H s 178 4.360304 7 H s
Vector 62 Occ=0.000000D+00 E= 1.284512D-01
MO Center= -4.3D-02, 6.7D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.223729 4 C s 159 -9.388743 6 C s
178 -8.217400 7 H s 162 7.665326 6 C pz
131 7.210807 5 C px 43 5.353129 2 C s
130 -5.265791 5 C s 314 4.290659 13 H s
324 -4.273986 14 H s 103 -3.908289 4 C py
Vector 63 Occ=0.000000D+00 E= 1.310354D-01
MO Center= 1.0D-01, 2.6D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.502380 8 C s 130 -14.044741 5 C s
159 -14.084380 6 C s 161 7.898925 6 C py
132 7.196337 5 C py 334 -6.923553 15 H s
103 -6.184340 4 C py 200 6.092719 8 C py
101 5.368474 4 C s 314 5.145837 13 H s
Vector 64 Occ=0.000000D+00 E= 1.353518D-01
MO Center= -3.9D-01, 6.5D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.912642 6 C s 102 -6.086117 4 C px
43 -5.863154 2 C s 103 5.832906 4 C py
130 5.604992 5 C s 131 -5.420197 5 C px
46 5.143340 2 C pz 101 -4.987212 4 C s
178 -4.836335 7 H s 334 4.341830 15 H s
Vector 65 Occ=0.000000D+00 E= 1.379980D-01
MO Center= 1.1D+00, 3.2D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.653220 2 C s 130 -6.370074 5 C s
159 -5.439349 6 C s 285 4.983127 11 N s
344 4.185982 16 H s 162 -3.911216 6 C pz
178 3.928611 7 H s 160 -3.888673 6 C px
131 3.153063 5 C px 334 -2.953817 15 H s
Vector 66 Occ=0.000000D+00 E= 1.412935D-01
MO Center= -4.8D-01, 1.4D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.810692 8 C s 324 8.603421 14 H s
161 7.282326 6 C py 160 -6.884488 6 C px
133 -5.783274 5 C pz 344 -5.587074 16 H s
130 -4.680986 5 C s 199 4.171425 8 C px
101 -4.076161 4 C s 178 -3.666082 7 H s
Vector 67 Occ=0.000000D+00 E= 1.438298D-01
MO Center= 4.7D-01, 4.4D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.194065 8 C s 159 -16.578003 6 C s
101 16.004248 4 C s 130 -11.934601 5 C s
161 7.275252 6 C py 43 -5.679876 2 C s
162 5.531436 6 C pz 199 5.384617 8 C px
102 4.063490 4 C px 324 3.697440 14 H s
Vector 68 Occ=0.000000D+00 E= 1.482709D-01
MO Center= 1.1D+00, -5.8D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.083185 4 C s 43 -17.172482 2 C s
159 -12.406434 6 C s 46 4.580243 2 C pz
324 -4.140668 14 H s 104 3.886172 4 C pz
354 3.457183 17 H s 131 3.324109 5 C px
133 3.306721 5 C pz 344 2.800713 16 H s
Vector 69 Occ=0.000000D+00 E= 1.492881D-01
MO Center= -8.2D-02, 8.3D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.958235 2 C s 130 -12.032585 5 C s
198 9.273719 8 C s 159 -7.480872 6 C s
101 -5.877502 4 C s 104 -5.463491 4 C pz
46 -4.640668 2 C pz 314 -4.170508 13 H s
131 4.070773 5 C px 285 4.063457 11 N s
Vector 70 Occ=0.000000D+00 E= 1.578368D-01
MO Center= -3.5D-01, 7.0D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.995184 2 C s 130 -11.085999 5 C s
334 7.838505 15 H s 132 -7.734758 5 C py
102 7.121127 4 C px 159 -6.562976 6 C s
324 6.377855 14 H s 103 5.915696 4 C py
101 -5.593649 4 C s 304 -5.611351 12 H s
Vector 71 Occ=0.000000D+00 E= 1.597596D-01
MO Center= -9.6D-02, 6.6D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.937425 2 C s 198 -13.058626 8 C s
161 -9.386499 6 C py 102 8.627091 4 C px
104 -6.779937 4 C pz 46 -6.345509 2 C pz
103 -6.257144 4 C py 133 5.915669 5 C pz
314 5.751815 13 H s 131 4.959106 5 C px
Vector 72 Occ=0.000000D+00 E= 1.712157D-01
MO Center= 1.5D+00, 4.1D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.995059 2 C s 198 9.750468 8 C s
101 -8.824188 4 C s 130 -5.262564 5 C s
104 -5.105355 4 C pz 132 5.049983 5 C py
364 3.743224 18 H s 161 3.166437 6 C py
314 -3.005645 13 H s 288 -2.983467 11 N pz
Vector 73 Occ=0.000000D+00 E= 1.866217D-01
MO Center= 8.7D-01, 1.0D+00, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.030344 4 C s 159 -32.115253 6 C s
130 -17.064554 5 C s 131 16.940382 5 C px
102 11.785297 4 C px 198 10.885248 8 C s
132 -6.128827 5 C py 43 4.267729 2 C s
178 4.063055 7 H s 103 3.467202 4 C py
Vector 74 Occ=0.000000D+00 E= 1.878317D-01
MO Center= 4.2D-01, -2.8D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.265287 4 C s 159 -14.589395 6 C s
198 -13.725251 8 C s 43 -11.462401 2 C s
131 10.717963 5 C px 285 9.779601 11 N s
132 -8.927237 5 C py 162 7.679878 6 C pz
160 -6.766174 6 C px 102 6.222526 4 C px
Vector 75 Occ=0.000000D+00 E= 1.962602D-01
MO Center= -2.1D-01, 1.7D-01, -9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.275107 4 C s 198 18.927596 8 C s
159 -18.574768 6 C s 130 -9.951976 5 C s
43 -9.295240 2 C s 162 7.148023 6 C pz
178 -6.479600 7 H s 104 6.443985 4 C pz
131 5.282977 5 C px 160 4.814398 6 C px
Vector 76 Occ=0.000000D+00 E= 2.058615D-01
MO Center= 2.2D-01, -1.3D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.934392 4 C s 198 -16.553256 8 C s
43 -14.062187 2 C s 161 -13.888432 6 C py
130 11.306432 5 C s 133 6.674507 5 C pz
131 6.569468 5 C px 162 5.765063 6 C pz
46 4.158772 2 C pz 178 -3.544367 7 H s
Vector 77 Occ=0.000000D+00 E= 2.132070D-01
MO Center= 1.0D+00, 1.8D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.369508 4 C s 43 -17.040591 2 C s
159 -14.083794 6 C s 162 10.924416 6 C pz
198 9.878768 8 C s 131 9.505531 5 C px
178 -7.013371 7 H s 132 -5.426574 5 C py
285 -4.982327 11 N s 155 4.856894 6 C s
Vector 78 Occ=0.000000D+00 E= 2.170128D-01
MO Center= -2.5D-01, 5.1D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.983094 8 C s 43 14.721291 2 C s
130 -13.155087 5 C s 101 -10.801936 4 C s
104 -8.692803 4 C pz 132 7.253599 5 C py
161 5.871156 6 C py 200 5.841306 8 C py
334 -5.622851 15 H s 159 -5.420639 6 C s
Vector 79 Occ=0.000000D+00 E= 2.239606D-01
MO Center= 1.3D-01, 1.7D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.588999 8 C s 43 -19.613048 2 C s
101 14.736416 4 C s 161 14.511454 6 C py
159 -10.409484 6 C s 104 7.428260 4 C pz
162 7.287808 6 C pz 133 -6.984905 5 C pz
130 -6.308510 5 C s 46 4.716718 2 C pz
Vector 80 Occ=0.000000D+00 E= 2.302727D-01
MO Center= -2.6D-01, -4.9D-01, -9.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.097283 6 C s 198 -11.602752 8 C s
130 10.670482 5 C s 101 -6.977373 4 C s
131 -5.853055 5 C px 43 -5.788749 2 C s
102 -5.422974 4 C px 227 3.986465 9 O s
178 -3.927164 7 H s 162 3.468292 6 C pz
Vector 81 Occ=0.000000D+00 E= 2.359129D-01
MO Center= 7.7D-01, -2.2D-01, -4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.819761 6 C s 103 5.720034 4 C py
178 -4.851429 7 H s 101 -4.104380 4 C s
130 4.098928 5 C s 126 -3.821380 5 C s
102 -3.658323 4 C px 133 -3.604048 5 C pz
314 -3.250982 13 H s 97 2.985917 4 C s
Vector 82 Occ=0.000000D+00 E= 2.429211D-01
MO Center= -3.9D-01, 8.4D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.485080 2 C s 130 -19.219809 5 C s
159 -14.033332 6 C s 131 11.214455 5 C px
102 10.261191 4 C px 198 9.673128 8 C s
104 -8.772994 4 C pz 46 -8.517340 2 C pz
14 -5.449382 1 O s 44 4.966707 2 C px
Vector 83 Occ=0.000000D+00 E= 2.528651D-01
MO Center= 5.6D-02, 1.9D-02, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.991807 4 C s 43 19.662504 2 C s
159 16.644624 6 C s 285 -9.261355 11 N s
160 7.136857 6 C px 103 6.831085 4 C py
130 5.241177 5 C s 178 -5.090078 7 H s
132 -4.932961 5 C py 334 4.621156 15 H s
Vector 84 Occ=0.000000D+00 E= 2.680396D-01
MO Center= 1.1D-01, -3.2D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.204688 8 C s 159 -8.478357 6 C s
101 7.987963 4 C s 130 -7.385720 5 C s
160 5.572983 6 C px 126 -5.340042 5 C s
200 5.005300 8 C py 178 -4.644979 7 H s
162 4.265320 6 C pz 155 4.036668 6 C s
Vector 85 Occ=0.000000D+00 E= 2.712190D-01
MO Center= 1.1D-03, -1.0D+00, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.146892 8 C s 43 8.322597 2 C s
130 -8.250360 5 C s 132 6.526516 5 C py
101 -5.450483 4 C s 324 -4.623502 14 H s
285 3.968149 11 N s 200 3.944090 8 C py
131 -3.883825 5 C px 159 -3.887929 6 C s
Vector 86 Occ=0.000000D+00 E= 2.739521D-01
MO Center= -7.7D-01, -2.6D-02, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.754949 4 C s 159 -28.050387 6 C s
130 -13.819830 5 C s 198 13.641307 8 C s
43 -11.871342 2 C s 131 7.463807 5 C px
102 6.415241 4 C px 285 6.413893 11 N s
103 5.659018 4 C py 132 -5.548065 5 C py
Vector 87 Occ=0.000000D+00 E= 2.790272D-01
MO Center= 4.0D-01, -3.7D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.405679 8 C s 285 16.255276 11 N s
130 -14.686802 5 C s 159 -14.453129 6 C s
101 7.624025 4 C s 160 -7.317109 6 C px
161 6.638328 6 C py 199 5.777932 8 C px
162 4.153025 6 C pz 43 -3.995364 2 C s
Vector 88 Occ=0.000000D+00 E= 2.814146D-01
MO Center= 4.4D-01, -1.1D+00, -9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.038003 4 C s 159 -34.132854 6 C s
198 23.060324 8 C s 130 -19.144524 5 C s
43 -15.083802 2 C s 162 12.870638 6 C pz
160 -10.136129 6 C px 131 9.749949 5 C px
285 8.266264 11 N s 200 7.593671 8 C py
Vector 89 Occ=0.000000D+00 E= 2.885260D-01
MO Center= 1.9D-01, 4.1D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.279929 6 C s 130 6.699107 5 C s
198 -6.631891 8 C s 103 6.408350 4 C py
101 -4.056558 4 C s 161 -3.948379 6 C py
126 3.904784 5 C s 314 -3.839160 13 H s
43 -3.175436 2 C s 285 -2.971196 11 N s
Vector 90 Occ=0.000000D+00 E= 2.932880D-01
MO Center= 1.9D-01, -1.5D+00, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.436621 8 C s 160 9.695797 6 C px
162 -8.148684 6 C pz 285 -8.149445 11 N s
200 5.150263 8 C py 161 5.100739 6 C py
178 4.296162 7 H s 201 4.293615 8 C pz
131 -3.621191 5 C px 303 3.093444 12 H s
Vector 91 Occ=0.000000D+00 E= 2.945180D-01
MO Center= -9.7D-01, -4.0D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.836001 4 C s 159 -22.050865 6 C s
43 -14.480242 2 C s 198 13.310740 8 C s
130 -11.666436 5 C s 160 6.725499 6 C px
285 5.643613 11 N s 324 -4.202315 14 H s
104 3.801682 4 C pz 161 3.502144 6 C py
Vector 92 Occ=0.000000D+00 E= 3.054176D-01
MO Center= -6.1D-01, 6.4D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.742778 4 C s 43 -31.159790 2 C s
159 -24.056834 6 C s 198 15.932671 8 C s
104 8.538004 4 C pz 46 7.614859 2 C pz
162 6.827323 6 C pz 161 4.768515 6 C py
131 4.397108 5 C px 103 -3.990214 4 C py
Vector 93 Occ=0.000000D+00 E= 3.109269D-01
MO Center= -5.9D-01, 3.9D-01, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.918971 8 C s 161 10.278184 6 C py
160 -9.408916 6 C px 130 -9.118841 5 C s
159 -8.648732 6 C s 103 7.860307 4 C py
43 -7.165549 2 C s 285 7.032868 11 N s
39 4.905871 2 C s 314 -4.637235 13 H s
Vector 94 Occ=0.000000D+00 E= 3.197222D-01
MO Center= -1.1D+00, 1.7D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.340012 4 C s 159 -17.917542 6 C s
198 10.918283 8 C s 102 7.954681 4 C px
130 -6.832875 5 C s 131 6.419636 5 C px
162 5.716322 6 C pz 199 3.737318 8 C px
44 -3.447655 2 C px 285 -3.212446 11 N s
Vector 95 Occ=0.000000D+00 E= 3.235576D-01
MO Center= -6.5D-01, -5.0D-01, 5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.767528 8 C s 160 10.217911 6 C px
256 -6.115557 10 O s 285 -5.290677 11 N s
103 4.732539 4 C py 101 4.591915 4 C s
314 -4.057825 13 H s 130 -4.028998 5 C s
162 -4.044513 6 C pz 303 -4.031750 12 H s
Vector 96 Occ=0.000000D+00 E= 3.324223D-01
MO Center= -1.3D+00, 8.4D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 7.263834 7 H s 101 6.711862 4 C s
162 -6.453693 6 C pz 159 -4.917173 6 C s
46 -4.234396 2 C pz 103 -3.806812 4 C py
334 -3.776096 15 H s 256 -3.455477 10 O s
132 3.185837 5 C py 285 -2.825361 11 N s
Vector 97 Occ=0.000000D+00 E= 3.421884D-01
MO Center= -5.8D-01, 8.3D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 16.381888 11 N s 43 14.461251 2 C s
160 -7.850905 6 C px 130 -7.611782 5 C s
131 7.056181 5 C px 72 -5.675849 3 O s
102 4.692849 4 C px 303 4.552234 12 H s
103 4.428320 4 C py 373 -4.015028 19 H s
Vector 98 Occ=0.000000D+00 E= 3.507979D-01
MO Center= 4.3D-02, -1.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.199450 6 C s 130 13.776254 5 C s
43 -11.681686 2 C s 198 -6.594934 8 C s
102 -5.624276 4 C px 160 -5.434958 6 C px
285 4.983199 11 N s 162 -4.135125 6 C pz
131 -3.987874 5 C px 72 3.615614 3 O s
Vector 99 Occ=0.000000D+00 E= 3.635352D-01
MO Center= -4.8D-02, 5.1D-01, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.362070 5 C s 43 -24.173893 2 C s
198 -23.533289 8 C s 101 21.200510 4 C s
159 19.579787 6 C s 178 -8.012201 7 H s
161 -7.605904 6 C py 132 -7.158323 5 C py
46 6.977089 2 C pz 104 6.950115 4 C pz
Vector 100 Occ=0.000000D+00 E= 3.680372D-01
MO Center= -3.3D-01, 1.4D-01, 9.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.875432 4 C s 159 -14.482983 6 C s
285 9.349023 11 N s 14 -8.042386 1 O s
103 -6.236422 4 C py 130 -5.860136 5 C s
102 5.360246 4 C px 314 4.833866 13 H s
256 4.002792 10 O s 160 3.927965 6 C px
Vector 101 Occ=0.000000D+00 E= 3.766909D-01
MO Center= -2.4D-01, -1.2D-01, -7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.393094 4 C s 198 -18.374493 8 C s
285 11.426132 11 N s 159 -9.944138 6 C s
256 8.260027 10 O s 161 -7.647099 6 C py
131 6.864109 5 C px 353 -6.082197 17 H s
200 -4.994391 8 C py 102 4.786181 4 C px
Vector 102 Occ=0.000000D+00 E= 3.813440D-01
MO Center= -6.4D-02, -2.2D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.903557 4 C s 159 -16.573362 6 C s
43 -12.941529 2 C s 256 12.709794 10 O s
132 -10.677647 5 C py 162 10.280138 6 C pz
130 -6.581822 5 C s 334 6.228252 15 H s
285 6.145944 11 N s 353 -5.727084 17 H s
Vector 103 Occ=0.000000D+00 E= 3.949717D-01
MO Center= -8.7D-02, 1.4D-01, 3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.223064 4 C s 159 -30.855554 6 C s
285 14.786685 11 N s 131 14.494978 5 C px
102 11.570743 4 C px 130 -9.673624 5 C s
198 -9.402544 8 C s 43 -7.365402 2 C s
227 5.720961 9 O s 161 -5.109989 6 C py
Vector 104 Occ=0.000000D+00 E= 3.973582D-01
MO Center= -1.6D-01, -5.8D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.546961 2 C s 14 -12.758918 1 O s
101 -6.603875 4 C s 303 6.256936 12 H s
256 -6.221460 10 O s 39 5.409455 2 C s
46 -4.695104 2 C pz 130 -4.631515 5 C s
102 4.571484 4 C px 199 4.508129 8 C px
Vector 105 Occ=0.000000D+00 E= 4.182471D-01
MO Center= 2.5D-02, -4.7D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.371436 2 C s 285 -13.236762 11 N s
14 -11.342190 1 O s 101 -10.216613 4 C s
160 7.840002 6 C px 303 6.662575 12 H s
199 -6.417690 8 C px 227 -5.588408 9 O s
256 5.613862 10 O s 104 -5.430624 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.246026D-01
MO Center= -4.4D-01, 3.1D-01, 1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.923727 2 C s 39 7.872669 2 C s
103 7.855913 4 C py 72 -5.859511 3 O s
14 -5.616367 1 O s 314 -5.111306 13 H s
101 -5.049112 4 C s 227 4.695849 9 O s
285 -4.461589 11 N s 132 -4.399036 5 C py
Vector 107 Occ=0.000000D+00 E= 4.404311D-01
MO Center= -2.1D-01, 5.4D-01, -4.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.446587 4 C s 159 -25.999881 6 C s
198 17.453150 8 C s 130 -15.820255 5 C s
131 11.311800 5 C px 97 8.277218 4 C s
285 5.518774 11 N s 162 5.454953 6 C pz
102 4.524475 4 C px 200 4.374853 8 C py
Vector 108 Occ=0.000000D+00 E= 4.496864D-01
MO Center= 1.3D-01, 5.3D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.219385 8 C s 101 -12.961297 4 C s
132 7.439581 5 C py 285 -6.568430 11 N s
159 6.284659 6 C s 126 6.197746 5 C s
161 5.394277 6 C py 200 5.175112 8 C py
227 -4.951084 9 O s 256 -4.898150 10 O s
Vector 109 Occ=0.000000D+00 E= 4.595122D-01
MO Center= -1.1D-02, 5.0D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.456503 4 C s 198 -13.305820 8 C s
159 -10.735511 6 C s 161 -7.512094 6 C py
285 7.075794 11 N s 155 -6.251703 6 C s
72 -6.029189 3 O s 131 5.938638 5 C px
256 5.346615 10 O s 103 -5.105713 4 C py
Vector 110 Occ=0.000000D+00 E= 4.721058D-01
MO Center= -4.9D-02, 6.8D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.123089 2 C s 155 9.001534 6 C s
126 -6.927021 5 C s 14 -5.738459 1 O s
198 -5.154026 8 C s 39 4.888686 2 C s
72 -4.765082 3 O s 132 -4.379800 5 C py
194 -4.177254 8 C s 103 -3.993414 4 C py
Vector 111 Occ=0.000000D+00 E= 4.787379D-01
MO Center= -8.0D-01, 4.3D-02, -9.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.354971 8 C s 43 9.387348 2 C s
227 -8.313786 9 O s 39 7.258323 2 C s
14 -5.866804 1 O s 97 5.307169 4 C s
130 -5.033206 5 C s 155 4.437470 6 C s
285 -4.165704 11 N s 159 -4.070638 6 C s
Vector 112 Occ=0.000000D+00 E= 4.844175D-01
MO Center= 2.3D-01, 6.0D-01, -3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.293890 4 C s 43 -13.238013 2 C s
159 -9.691875 6 C s 133 8.417423 5 C pz
126 -5.427191 5 C s 344 5.446437 16 H s
161 -5.374769 6 C py 131 4.888021 5 C px
97 4.477055 4 C s 14 4.296743 1 O s
Vector 113 Occ=0.000000D+00 E= 5.022031D-01
MO Center= 2.0D-01, -1.8D-02, -7.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.223736 8 C s 159 -15.428077 6 C s
130 -15.235731 5 C s 43 10.929430 2 C s
194 9.702070 8 C s 101 9.227685 4 C s
227 -8.375435 9 O s 131 6.046652 5 C px
14 -5.806349 1 O s 256 -5.795382 10 O s
center of mass
--------------
x = -0.09991121 y = -0.04849945 z = 0.09419451
moments of inertia (a.u.)
------------------
1496.876433457864 528.441771945258 430.505484499750
528.441771945258 1558.918121950024 -327.717794215823
430.505484499750 -327.717794215823 2252.798876514814
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.118001 1.940575 1.940575 -1.763150
1 0 1 0 0.292699 0.291110 0.291110 -0.289520
1 0 0 1 -1.113093 -2.267877 -2.267877 3.422661
2 2 0 0 -40.669382 -338.275368 -338.275368 635.881354
2 1 1 0 4.035232 135.983886 135.983886 -267.932541
2 1 0 1 5.425504 111.594344 111.594344 -217.763184
2 0 2 0 -54.503272 -312.947134 -312.947134 571.390995
2 0 1 1 -7.004285 -81.116020 -81.116020 155.227756
2 0 0 2 -47.039844 -133.009414 -133.009414 218.978983
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.447714 0.119094 2.685103 -0.000768 0.000225 0.000246
2 C -2.953412 2.338029 1.548789 -0.000378 -0.000864 0.000371
3 O -3.132825 4.309019 2.671174 0.000470 0.001047 0.000198
4 C -2.106700 2.179277 -1.201722 -0.000100 -0.000594 -0.000644
5 C 0.781179 1.960878 -1.472230 0.001002 0.001214 0.000217
6 C 2.077813 -0.193953 0.000142 -0.000938 0.000205 0.000220
7 H 1.656880 0.010304 2.006169 0.000266 -0.000268 -0.000423
8 C 1.038404 -2.803613 -0.772642 -0.002311 -0.000870 -0.000450
9 O -1.138676 -3.429622 -0.448856 0.003372 0.000122 -0.001096
10 O 2.727730 -4.322966 -1.819704 0.001115 0.000960 0.000636
11 N 4.835777 -0.171227 -0.402069 -0.000300 -0.000910 -0.000176
12 H -2.990354 -1.287398 1.568109 0.000569 0.000177 -0.000454
13 H -2.707077 3.926105 -2.102410 -0.000169 -0.000046 0.000612
14 H -3.032333 0.608892 -2.149398 0.000416 0.000457 0.000172
15 H 1.643512 3.725544 -0.854210 -0.000278 -0.000551 -0.000993
16 H 1.221709 1.734201 -3.475478 -0.000617 -0.000674 0.000807
17 H 4.320116 -3.357076 -1.753129 -0.001974 -0.000164 0.000308
18 H 5.806629 0.004599 1.234616 0.000597 0.000512 0.000410
19 H 5.375508 1.255992 -1.552886 0.000026 0.000022 0.000041
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.10 |
----------------------------------------
| WALL | 0.01 | 11.12 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -551.83466540 -2.2D-04 0.00339 0.00056 0.06858 0.23119 1068.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34490 -0.00041
2 Stretch 1 12 0.98077 0.00028
3 Stretch 2 3 1.20401 0.00097
4 Stretch 2 4 1.52523 0.00040
5 Stretch 4 5 1.53923 0.00003
6 Stretch 4 13 1.08747 -0.00026
7 Stretch 4 14 1.08720 -0.00062
8 Stretch 5 6 1.54212 -0.00003
9 Stretch 5 15 1.08959 -0.00089
10 Stretch 5 16 1.09201 -0.00084
11 Stretch 6 7 1.09003 -0.00049
12 Stretch 6 8 1.54170 0.00005
13 Stretch 6 11 1.47494 0.00027
14 Stretch 8 9 1.21093 -0.00339
15 Stretch 8 10 1.32385 -0.00146
16 Stretch 10 17 0.98618 -0.00176
17 Stretch 11 18 1.01130 0.00070
18 Stretch 11 19 1.01136 -0.00001
19 Bend 1 2 3 121.36146 0.00036
20 Bend 1 2 4 115.83067 -0.00013
21 Bend 2 1 12 110.18825 -0.00059
22 Bend 2 4 5 112.61541 0.00006
23 Bend 2 4 13 106.59527 -0.00029
24 Bend 2 4 14 110.48299 0.00013
25 Bend 3 2 4 122.79480 -0.00023
26 Bend 4 5 6 116.76182 0.00024
27 Bend 4 5 15 108.87711 -0.00032
28 Bend 4 5 16 108.08769 0.00010
29 Bend 5 4 13 108.24741 0.00008
30 Bend 5 4 14 110.30513 -0.00003
31 Bend 5 6 7 109.13488 -0.00012
32 Bend 5 6 8 111.68989 0.00036
33 Bend 5 6 11 111.18188 0.00016
34 Bend 6 5 15 107.20109 0.00021
35 Bend 6 5 16 108.31617 -0.00030
36 Bend 6 8 9 123.15732 0.00114
37 Bend 6 8 10 114.46332 -0.00108
38 Bend 6 11 18 112.32403 0.00021
39 Bend 6 11 19 111.86510 -0.00006
40 Bend 7 6 8 105.91645 0.00027
41 Bend 7 6 11 109.99440 -0.00002
42 Bend 8 6 11 108.78688 -0.00065
43 Bend 8 10 17 104.31591 -0.00094
44 Bend 9 8 10 122.37904 -0.00006
45 Bend 13 4 14 108.41743 0.00004
46 Bend 15 5 16 107.22403 0.00005
47 Bend 18 11 19 107.66914 -0.00015
48 Torsion 1 2 4 5 -90.10845 -0.00012
49 Torsion 1 2 4 13 151.33045 -0.00007
50 Torsion 1 2 4 14 33.73376 -0.00002
51 Torsion 2 4 5 6 54.05181 0.00028
52 Torsion 2 4 5 15 -67.44591 0.00009
53 Torsion 2 4 5 16 176.39356 0.00014
54 Torsion 3 2 1 12 -172.48043 0.00017
55 Torsion 3 2 4 5 88.59161 -0.00014
56 Torsion 3 2 4 13 -29.96949 -0.00008
57 Torsion 3 2 4 14 -147.56618 -0.00004
58 Torsion 4 2 1 12 6.23986 0.00014
59 Torsion 4 5 6 7 -57.88124 0.00019
60 Torsion 4 5 6 8 58.88770 0.00065
61 Torsion 4 5 6 11 -179.38810 0.00018
62 Torsion 5 6 8 9 -63.12241 0.00001
63 Torsion 5 6 8 10 117.07899 0.00008
64 Torsion 5 6 11 18 121.71652 -0.00016
65 Torsion 5 6 11 19 0.49674 -0.00008
66 Torsion 6 5 4 13 171.64092 0.00001
67 Torsion 6 5 4 14 -69.88884 0.00009
68 Torsion 6 8 10 17 2.71743 -0.00006
69 Torsion 7 6 5 15 64.49223 0.00010
70 Torsion 7 6 5 16 179.89593 0.00012
71 Torsion 7 6 8 9 55.57980 0.00022
72 Torsion 7 6 8 10 -124.21880 0.00029
73 Torsion 7 6 11 18 0.71294 -0.00010
74 Torsion 7 6 11 19 -120.50684 -0.00002
75 Torsion 8 6 5 15 -178.73884 0.00057
76 Torsion 8 6 5 16 -63.33513 0.00059
77 Torsion 8 6 11 18 -114.88302 -0.00005
78 Torsion 8 6 11 19 123.89720 0.00003
79 Torsion 9 8 6 11 173.78137 0.00002
80 Torsion 9 8 10 17 -177.08292 0.00001
81 Torsion 10 8 6 11 -6.01723 0.00008
82 Torsion 11 6 5 15 -57.01463 0.00010
83 Torsion 11 6 5 16 58.38907 0.00012
84 Torsion 13 4 5 15 50.14321 -0.00018
85 Torsion 13 4 5 16 -66.01732 -0.00013
86 Torsion 14 4 5 15 168.61345 -0.00010
87 Torsion 14 4 5 16 52.45292 -0.00005
Restricting large step in mode 1 eval= 2.1D-04 step=-8.5D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66084E-06
Largest S eigenvalue : 6.66084E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.66D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1058.0
Time prior to 1st pass: 1058.0
Grid integrated density: 78.000087124908
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8333080842 -1.12D+03 4.57D-04 8.64D-03 1063.7
Grid integrated density: 78.000087223251
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8347575808 -1.45D-03 4.50D-05 9.85D-05 1069.3
Grid integrated density: 78.000087185185
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8347720335 -1.45D-05 2.11D-05 3.83D-05 1074.9
Grid integrated density: 78.000087207383
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8347737667 -1.73D-06 9.27D-06 2.21D-05 1080.6
Grid integrated density: 78.000087203500
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8347756320 -1.87D-06 2.75D-06 1.83D-06 1086.2
Grid integrated density: 78.000087203335
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -551.8347757718 -1.40D-07 1.03D-06 3.24D-07 1091.8
Total DFT energy = -551.834775771794
One electron energy = -1881.227329598569
Coulomb energy = 832.495303287236
Exchange-Corr. energy = -71.873586981627
Nuclear repulsion energy = 568.770837521166
Numeric. integr. density = 78.000087203335
Total iterative time = 33.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020376D+01
MO Center= -1.1D+00, 1.1D+00, -6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565209 4 C s 89 0.452880 4 C s
Vector 11 Occ=2.000000D+00 E=-1.136447D+00
MO Center= 8.5D-01, -1.9D+00, -6.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408603 10 O s 252 0.251576 10 O s
219 0.248205 9 O s 190 0.226687 8 C s
Vector 12 Occ=2.000000D+00 E=-1.100399D+00
MO Center= -1.7D+00, 7.9D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.401899 1 O s 64 0.260596 3 O s
10 0.244443 1 O s 35 0.230290 2 C s
68 0.156161 3 O s
Vector 13 Occ=2.000000D+00 E=-1.054396D+00
MO Center= 2.4D-01, -1.7D+00, -4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.414035 9 O s 248 -0.305313 10 O s
223 0.300529 9 O s 252 -0.192642 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019773D+00
MO Center= -1.6D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.403000 3 O s 6 -0.330284 1 O s
68 0.277636 3 O s 10 -0.210653 1 O s
Vector 15 Occ=2.000000D+00 E=-9.474967D-01
MO Center= 2.1D+00, 2.4D-03, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433776 11 N s 151 0.224025 6 C s
281 0.224103 11 N s 273 -0.150708 11 N s
Vector 16 Occ=2.000000D+00 E=-8.247818D-01
MO Center= 1.6D-01, 8.0D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313900 5 C s 93 0.265202 4 C s
277 -0.175836 11 N s
Vector 17 Occ=2.000000D+00 E=-7.429220D-01
MO Center= 3.7D-01, 2.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.296683 6 C s 93 -0.262978 4 C s
277 -0.163003 11 N s 190 0.154239 8 C s
Vector 18 Occ=2.000000D+00 E=-6.728906D-01
MO Center= 1.7D-01, 4.8D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299927 5 C s 190 -0.179809 8 C s
93 -0.176093 4 C s 35 -0.159931 2 C s
Vector 19 Occ=2.000000D+00 E=-6.340823D-01
MO Center= 9.8D-01, -1.6D+00, -6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.277785 10 O px 190 -0.204333 8 C s
245 0.190007 10 O px 253 0.182956 10 O px
Vector 20 Occ=2.000000D+00 E=-6.109242D-01
MO Center= -1.3D+00, 1.4D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288678 1 O py 35 0.238908 2 C s
4 0.197240 1 O py 12 0.184954 1 O py
Vector 21 Occ=2.000000D+00 E=-5.692800D-01
MO Center= 1.1D+00, -2.5D-01, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.154108 6 C pz
Vector 22 Occ=2.000000D+00 E=-5.493819D-01
MO Center= 1.1D+00, 2.0D-01, -8.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.167162 11 N pz
Vector 23 Occ=2.000000D+00 E=-5.280165D-01
MO Center= 9.1D-01, -7.7D-02, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207103 11 N px 152 0.189101 6 C px
Vector 24 Occ=2.000000D+00 E=-5.096242D-01
MO Center= -1.8D-01, 3.5D-01, -3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.154172 2 C s
Vector 25 Occ=2.000000D+00 E=-4.979455D-01
MO Center= 1.0D-01, -3.6D-01, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.179288 9 O px
Vector 26 Occ=2.000000D+00 E=-4.790522D-01
MO Center= 2.1D-01, -9.8D-01, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.178832 8 C px 223 0.178056 9 O s
220 -0.173552 9 O px 251 0.155573 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.633691D-01
MO Center= -3.5D-01, -2.0D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.229209 4 C s 159 -0.170344 6 C s
9 -0.152500 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.570108D-01
MO Center= -7.6D-01, 9.6D-01, 5.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.164216 3 O s
Vector 29 Occ=2.000000D+00 E=-4.476123D-01
MO Center= -5.9D-01, 9.7D-01, 3.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.187939 3 O s 66 0.179828 3 O py
Vector 30 Occ=2.000000D+00 E=-4.209543D-01
MO Center= -2.3D-02, -1.9D-01, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.141682 5 C pz 251 0.139406 10 O pz
130 -0.128220 5 C s
Vector 31 Occ=2.000000D+00 E=-4.082268D-01
MO Center= -2.7D-01, 1.3D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.191919 6 C s 130 0.177477 5 C s
250 0.169385 10 O py 198 -0.166558 8 C s
Vector 32 Occ=2.000000D+00 E=-3.963723D-01
MO Center= -1.1D-01, 4.1D-01, -2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.174700 8 C s
Vector 33 Occ=2.000000D+00 E=-3.894936D-01
MO Center= 6.2D-02, 3.7D-01, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.166193 5 C px 154 -0.156477 6 C pz
Vector 34 Occ=2.000000D+00 E=-3.648647D-01
MO Center= -1.1D+00, 6.6D-01, 3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.245139 1 O pz 13 0.195843 1 O pz
5 0.169935 1 O pz 10 0.163061 1 O s
Vector 35 Occ=2.000000D+00 E=-3.497380D-01
MO Center= 3.6D-01, -1.9D+00, -5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -0.281091 9 O pz 101 0.272300 4 C s
251 0.267663 10 O pz 226 -0.247527 9 O pz
255 0.244224 10 O pz 159 -0.230390 6 C s
218 -0.191932 9 O pz 247 0.182555 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.355979D-01
MO Center= 1.3D+00, -6.1D-01, -2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.232301 11 N py 283 0.227186 11 N py
221 0.197925 9 O py 225 0.185546 9 O py
275 0.160383 11 N py
Vector 37 Occ=2.000000D+00 E=-3.206562D-01
MO Center= -1.6D+00, 1.0D+00, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.282387 3 O px 7 0.269956 1 O px
11 0.258473 1 O px 69 -0.244313 3 O px
61 -0.193031 3 O px 3 0.185199 1 O px
Vector 38 Occ=2.000000D+00 E=-2.960588D-01
MO Center= 6.4D-01, -9.0D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.264958 9 O py 225 0.253032 9 O py
279 -0.187469 11 N py 217 0.184185 9 O py
283 -0.181393 11 N py
Vector 39 Occ=2.000000D+00 E=-2.770556D-01
MO Center= -1.6D+00, 1.9D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.419618 4 C s 67 -0.338699 3 O pz
71 -0.308922 3 O pz 159 -0.259987 6 C s
63 -0.234575 3 O pz 43 -0.199429 2 C s
66 0.164263 3 O py
Vector 40 Occ=0.000000D+00 E=-3.845410D-02
MO Center= 2.2D+00, 2.4D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.334135 6 C s 43 1.096592 2 C s
130 1.034154 5 C s 364 -0.751240 18 H s
160 0.739099 6 C px 178 -0.600759 7 H s
334 -0.575948 15 H s 374 -0.575731 19 H s
281 0.489986 11 N s 344 -0.478989 16 H s
Vector 41 Occ=0.000000D+00 E=-2.892681D-02
MO Center= 1.3D+00, -9.2D-01, -3.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.896312 6 C s 101 -0.655974 4 C s
160 0.641037 6 C px 374 -0.631624 19 H s
130 0.550085 5 C s 364 -0.516879 18 H s
162 -0.462325 6 C pz 178 0.411188 7 H s
131 -0.407127 5 C px 197 -0.404882 8 C pz
Vector 42 Occ=0.000000D+00 E=-1.507071D-02
MO Center= 1.2D-01, 1.0D+00, -7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.099503 4 C s 344 -1.539213 16 H s
159 -1.116304 6 C s 314 -1.090573 13 H s
198 1.011729 8 C s 178 0.835364 7 H s
364 0.780898 18 H s 133 -0.672738 5 C pz
161 0.411135 6 C py 324 -0.406608 14 H s
Vector 43 Occ=0.000000D+00 E=-1.435458D-04
MO Center= 1.2D+00, 4.7D-01, -7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.097403 8 C s 178 -1.660074 7 H s
374 1.633454 19 H s 130 -1.164732 5 C s
334 1.083299 15 H s 324 -1.033443 14 H s
162 0.914354 6 C pz 161 0.877791 6 C py
133 -0.782998 5 C pz 200 0.709765 8 C py
Vector 44 Occ=0.000000D+00 E= 5.307033D-03
MO Center= -1.3D+00, 1.2D+00, -9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.198865 4 C s 198 2.400523 8 C s
159 -1.507232 6 C s 131 1.227704 5 C px
178 -1.200416 7 H s 314 -1.132072 13 H s
344 -1.049197 16 H s 43 1.039376 2 C s
200 0.770843 8 C py 162 0.766320 6 C pz
Vector 45 Occ=0.000000D+00 E= 6.737275D-03
MO Center= 1.8D+00, 5.3D-03, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.089929 8 C s 130 -2.111619 5 C s
159 -2.035428 6 C s 354 -1.848843 17 H s
334 1.571957 15 H s 314 1.489535 13 H s
344 -1.375060 16 H s 161 1.156584 6 C py
103 -1.090524 4 C py 199 1.048479 8 C px
Vector 46 Occ=0.000000D+00 E= 2.773732D-02
MO Center= 9.5D-01, 4.7D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.388891 4 C s 159 -5.130553 6 C s
160 2.911776 6 C px 178 2.666067 7 H s
43 -2.117869 2 C s 364 -2.038190 18 H s
324 -1.616433 14 H s 334 1.567352 15 H s
130 -1.351170 5 C s 132 -1.347454 5 C py
Vector 47 Occ=0.000000D+00 E= 3.156828D-02
MO Center= 1.0D+00, 9.2D-02, -1.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.556859 8 C s 344 3.709920 16 H s
130 -3.505002 5 C s 314 -2.619369 13 H s
43 2.410605 2 C s 334 -2.379350 15 H s
159 -2.343381 6 C s 354 -2.257262 17 H s
133 1.852860 5 C pz 178 1.610297 7 H s
Vector 48 Occ=0.000000D+00 E= 3.289113D-02
MO Center= -4.0D-01, 3.1D-01, -6.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.220052 6 C s 130 3.738951 5 C s
101 -3.483018 4 C s 324 3.186972 14 H s
314 -3.074449 13 H s 103 2.816063 4 C py
43 -2.596730 2 C s 344 -2.596199 16 H s
374 2.231679 19 H s 198 -1.975920 8 C s
Vector 49 Occ=0.000000D+00 E= 4.377995D-02
MO Center= 4.8D-01, 5.3D-01, -9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.296056 2 C s 334 4.929353 15 H s
101 -4.501474 4 C s 198 4.154509 8 C s
130 -3.898535 5 C s 324 3.854481 14 H s
103 3.553245 4 C py 314 -3.564362 13 H s
178 -3.349487 7 H s 132 -2.678196 5 C py
Vector 50 Occ=0.000000D+00 E= 5.308176D-02
MO Center= 2.0D-01, -7.6D-02, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.355539 8 C s 131 -3.195141 5 C px
43 -3.036315 2 C s 160 2.813145 6 C px
285 -2.793748 11 N s 178 2.684584 7 H s
200 2.542508 8 C py 334 -2.513395 15 H s
132 2.372489 5 C py 161 2.338857 6 C py
Vector 51 Occ=0.000000D+00 E= 6.094497D-02
MO Center= 2.5D-01, 3.3D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.785489 2 C s 285 -4.725389 11 N s
101 -4.061289 4 C s 160 3.757697 6 C px
344 -3.515935 16 H s 159 3.436513 6 C s
131 2.761438 5 C px 324 2.402412 14 H s
46 -2.339915 2 C pz 102 2.309784 4 C px
Vector 52 Occ=0.000000D+00 E= 7.492553D-02
MO Center= 9.3D-01, 2.6D-01, -3.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.451311 11 N s 178 5.232798 7 H s
101 -4.874986 4 C s 160 -4.456529 6 C px
130 -3.624282 5 C s 374 3.367829 19 H s
162 -2.737746 6 C pz 131 -2.655316 5 C px
159 -1.879855 6 C s 198 -1.685466 8 C s
Vector 53 Occ=0.000000D+00 E= 7.998936D-02
MO Center= -4.1D-01, -1.0D-02, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.333906 4 C s 43 6.094416 2 C s
324 4.001828 14 H s 314 -3.554627 13 H s
103 3.154960 4 C py 130 -3.015917 5 C s
200 2.490244 8 C py 45 -2.356676 2 C py
354 2.326182 17 H s 178 2.069880 7 H s
Vector 54 Occ=0.000000D+00 E= 8.444782D-02
MO Center= -1.5D-01, 1.7D-01, 4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.648948 4 C s 43 -9.307937 2 C s
159 -8.417133 6 C s 160 -6.192939 6 C px
131 4.341246 5 C px 285 4.252902 11 N s
198 -3.280467 8 C s 46 2.836869 2 C pz
44 -2.557603 2 C px 199 2.435342 8 C px
Vector 55 Occ=0.000000D+00 E= 8.941971D-02
MO Center= 2.0D-01, 5.0D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.871589 8 C s 43 5.749045 2 C s
104 -4.548103 4 C pz 161 4.451139 6 C py
101 -4.023978 4 C s 324 -2.910441 14 H s
285 -2.552056 11 N s 160 2.069887 6 C px
199 1.851839 8 C px 304 1.793760 12 H s
Vector 56 Occ=0.000000D+00 E= 9.191218D-02
MO Center= 3.3D-01, -5.9D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.193722 8 C s 159 -7.249992 6 C s
101 5.673689 4 C s 130 -5.464665 5 C s
200 3.957502 8 C py 43 3.545298 2 C s
160 2.788927 6 C px 102 2.374169 4 C px
201 1.824752 8 C pz 72 -1.685208 3 O s
Vector 57 Occ=0.000000D+00 E= 9.821363D-02
MO Center= -1.5D-01, 5.7D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.825207 8 C s 130 -9.222853 5 C s
159 -6.901721 6 C s 43 6.126602 2 C s
161 5.438461 6 C py 200 3.733675 8 C py
160 -3.415909 6 C px 46 -3.338613 2 C pz
199 2.144456 8 C px 314 -2.002397 13 H s
Vector 58 Occ=0.000000D+00 E= 1.025769D-01
MO Center= 2.0D-01, 1.5D+00, -7.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.732877 4 C s 131 5.417163 5 C px
334 -4.915427 15 H s 159 -4.682816 6 C s
43 3.978264 2 C s 198 3.977329 8 C s
344 -3.341427 16 H s 314 -2.926459 13 H s
103 2.353276 4 C py 104 -1.872921 4 C pz
Vector 59 Occ=0.000000D+00 E= 1.056785D-01
MO Center= -2.2D-01, -4.7D-01, 5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.706474 4 C s 159 -14.144255 6 C s
198 10.065041 8 C s 130 -8.231615 5 C s
162 6.723751 6 C pz 131 5.521770 5 C px
160 -5.163393 6 C px 43 -4.814958 2 C s
285 4.731966 11 N s 102 3.966773 4 C px
Vector 60 Occ=0.000000D+00 E= 1.106489D-01
MO Center= 4.3D-01, 5.4D-02, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.032734 6 C s 101 -11.538680 4 C s
43 8.302915 2 C s 130 8.147942 5 C s
178 -6.888334 7 H s 131 -4.069668 5 C px
162 3.071666 6 C pz 133 -2.898554 5 C pz
102 -2.638453 4 C px 304 -2.425090 12 H s
Vector 61 Occ=0.000000D+00 E= 1.192162D-01
MO Center= 7.3D-01, 4.4D-02, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.370653 8 C s 43 -13.106384 2 C s
101 10.361482 4 C s 159 -9.391199 6 C s
161 6.895330 6 C py 104 5.901320 4 C pz
130 -5.116065 5 C s 133 -5.101147 5 C pz
178 4.648290 7 H s 344 -4.376014 16 H s
Vector 62 Occ=0.000000D+00 E= 1.287032D-01
MO Center= 2.0D-02, 6.2D-01, 4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.433392 4 C s 159 -8.213512 6 C s
178 -8.131101 7 H s 162 7.858736 6 C pz
131 7.295271 5 C px 43 4.797347 2 C s
133 -4.213069 5 C pz 132 -4.095038 5 C py
324 -3.973524 14 H s 285 3.775003 11 N s
Vector 63 Occ=0.000000D+00 E= 1.308359D-01
MO Center= 6.4D-02, 2.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.982488 8 C s 159 -14.192787 6 C s
130 -13.823903 5 C s 161 7.588602 6 C py
132 6.584732 5 C py 103 -6.420261 4 C py
334 -6.307977 15 H s 200 5.980207 8 C py
101 5.445724 4 C s 314 5.463164 13 H s
Vector 64 Occ=0.000000D+00 E= 1.353011D-01
MO Center= -2.3D-01, 7.3D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.240103 6 C s 130 6.611981 5 C s
102 -6.462395 4 C px 131 -5.712776 5 C px
43 -5.610449 2 C s 103 5.574823 4 C py
101 -5.365145 4 C s 178 -5.185438 7 H s
46 5.129284 2 C pz 334 4.921524 15 H s
Vector 65 Occ=0.000000D+00 E= 1.379840D-01
MO Center= 9.6D-01, 2.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.948603 5 C s 43 5.909863 2 C s
159 -5.095520 6 C s 285 4.627260 11 N s
160 -3.983309 6 C px 344 3.997900 16 H s
162 -3.706607 6 C pz 324 3.363391 14 H s
199 3.093569 8 C px 178 3.065525 7 H s
Vector 66 Occ=0.000000D+00 E= 1.415030D-01
MO Center= -5.1D-01, 1.4D-01, -8.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.401031 8 C s 324 8.824449 14 H s
161 8.219806 6 C py 133 -6.075571 5 C pz
160 -5.805255 6 C px 344 -5.641963 16 H s
43 -4.616464 2 C s 130 -4.500483 5 C s
178 -4.423203 7 H s 199 4.246649 8 C px
Vector 67 Occ=0.000000D+00 E= 1.438225D-01
MO Center= 4.7D-01, 5.2D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.687960 8 C s 159 -15.398825 6 C s
101 15.174406 4 C s 130 -10.555501 5 C s
161 6.464460 6 C py 43 -5.450862 2 C s
162 5.180047 6 C pz 199 4.741294 8 C px
160 3.515157 6 C px 102 3.385606 4 C px
Vector 68 Occ=0.000000D+00 E= 1.478719D-01
MO Center= 6.8D-01, -3.8D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.462595 4 C s 43 -20.110489 2 C s
159 -10.749398 6 C s 46 5.800182 2 C pz
104 5.237336 4 C pz 324 -4.041758 14 H s
133 3.557086 5 C pz 354 3.321524 17 H s
130 3.188902 5 C s 44 -2.936172 2 C px
Vector 69 Occ=0.000000D+00 E= 1.496250D-01
MO Center= 3.3D-01, 5.4D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.470993 5 C s 159 10.774011 6 C s
43 -10.450311 2 C s 198 -10.290270 8 C s
131 -4.790655 5 C px 285 -4.696806 11 N s
104 4.325332 4 C pz 46 3.572972 2 C pz
314 3.448195 13 H s 160 3.404079 6 C px
Vector 70 Occ=0.000000D+00 E= 1.581115D-01
MO Center= -3.2D-01, 7.0D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.006952 2 C s 130 -10.670312 5 C s
334 7.990943 15 H s 132 -7.770345 5 C py
102 6.784420 4 C px 324 6.459935 14 H s
101 -6.164621 4 C s 103 6.076255 4 C py
159 -5.861778 6 C s 304 -5.672413 12 H s
Vector 71 Occ=0.000000D+00 E= 1.597970D-01
MO Center= -1.0D-01, 6.5D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.782578 2 C s 198 -13.310424 8 C s
161 -9.366384 6 C py 102 8.976950 4 C px
104 -6.577415 4 C pz 46 -6.322215 2 C pz
103 -6.094124 4 C py 133 5.876779 5 C pz
314 5.709433 13 H s 131 5.013164 5 C px
Vector 72 Occ=0.000000D+00 E= 1.720811D-01
MO Center= 1.5D+00, 3.8D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.672176 8 C s 43 9.563965 2 C s
101 -8.323777 4 C s 130 -5.112897 5 C s
104 -4.888446 4 C pz 132 4.689047 5 C py
364 3.767819 18 H s 314 -3.168839 13 H s
288 -3.147391 11 N pz 161 3.116985 6 C py
Vector 73 Occ=0.000000D+00 E= 1.858320D-01
MO Center= 9.4D-01, 6.6D-01, -4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.930835 6 C s 101 -23.821634 4 C s
130 16.899119 5 C s 198 -14.947873 8 C s
131 -13.460725 5 C px 102 -9.746089 4 C px
43 -7.178041 2 C s 178 -5.037894 7 H s
200 -3.461001 8 C py 132 3.392089 5 C py
Vector 74 Occ=0.000000D+00 E= 1.879497D-01
MO Center= 3.3D-01, 1.3D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.619651 4 C s 159 -23.131323 6 C s
131 14.985464 5 C px 43 -10.509178 2 C s
132 -10.485225 5 C py 198 -10.508332 8 C s
285 10.050207 11 N s 102 9.204542 4 C px
162 7.947282 6 C pz 160 -6.628735 6 C px
Vector 75 Occ=0.000000D+00 E= 1.965028D-01
MO Center= -2.0D-01, 1.8D-01, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.776290 4 C s 159 -19.541746 6 C s
198 18.820805 8 C s 43 -9.788509 2 C s
130 -9.528820 5 C s 162 7.606547 6 C pz
178 -6.723338 7 H s 104 6.470378 4 C pz
131 5.985429 5 C px 160 4.778834 6 C px
Vector 76 Occ=0.000000D+00 E= 2.052093D-01
MO Center= 1.7D-01, -1.6D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.544668 4 C s 198 -17.077461 8 C s
161 -13.799402 6 C py 43 -13.184904 2 C s
130 11.241487 5 C s 133 6.566308 5 C pz
131 6.397982 5 C px 162 5.248272 6 C pz
46 3.971853 2 C pz 178 -3.052548 7 H s
Vector 77 Occ=0.000000D+00 E= 2.128967D-01
MO Center= 1.0D+00, 1.8D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.613947 4 C s 43 -16.986251 2 C s
159 -14.076522 6 C s 162 11.284066 6 C pz
198 10.543081 8 C s 131 9.292632 5 C px
178 -7.191821 7 H s 132 -4.853022 5 C py
155 4.809916 6 C s 199 4.784116 8 C px
Vector 78 Occ=0.000000D+00 E= 2.169856D-01
MO Center= -2.5D-01, 5.2D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.834985 8 C s 43 16.578527 2 C s
101 -12.877400 4 C s 130 -12.836683 5 C s
104 -9.220287 4 C pz 132 7.698011 5 C py
334 -5.759534 15 H s 200 5.710174 8 C py
133 5.391258 5 C pz 161 5.052139 6 C py
Vector 79 Occ=0.000000D+00 E= 2.252067D-01
MO Center= 9.2D-02, 2.4D-01, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.608652 8 C s 43 -17.152260 2 C s
161 15.167721 6 C py 101 12.833571 4 C s
159 -10.910029 6 C s 130 -7.410223 5 C s
133 -7.018957 5 C pz 162 6.682119 6 C pz
104 6.586422 4 C pz 200 4.866580 8 C py
Vector 80 Occ=0.000000D+00 E= 2.298808D-01
MO Center= -2.3D-01, -5.8D-01, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.819882 6 C s 198 -9.016482 8 C s
130 8.198143 5 C s 101 -7.983710 4 C s
131 -5.704192 5 C px 102 -4.857083 4 C px
227 4.012187 9 O s 43 -3.957266 2 C s
178 -3.568690 7 H s 162 3.405661 6 C pz
Vector 81 Occ=0.000000D+00 E= 2.355892D-01
MO Center= 7.8D-01, -3.1D-01, -4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.910409 6 C s 130 5.443487 5 C s
103 5.089749 4 C py 178 -4.643794 7 H s
101 -4.269318 4 C s 126 -4.109207 5 C s
102 -3.913555 4 C px 194 -3.302266 8 C s
314 -3.013953 13 H s 97 2.928270 4 C s
Vector 82 Occ=0.000000D+00 E= 2.427634D-01
MO Center= -3.9D-01, 9.1D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.779990 2 C s 130 -19.836815 5 C s
159 -14.588060 6 C s 131 11.558336 5 C px
102 10.534376 4 C px 198 9.936862 8 C s
104 -9.225637 4 C pz 46 -8.752714 2 C pz
14 -5.489448 1 O s 44 5.118608 2 C px
Vector 83 Occ=0.000000D+00 E= 2.524602D-01
MO Center= 6.5D-02, 3.7D-02, -4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.887714 4 C s 43 18.221894 2 C s
159 16.875375 6 C s 285 -9.539479 11 N s
103 7.019926 4 C py 160 7.052355 6 C px
130 5.639762 5 C s 178 -5.512051 7 H s
132 -5.295806 5 C py 334 4.832904 15 H s
Vector 84 Occ=0.000000D+00 E= 2.673220D-01
MO Center= 9.2D-02, -1.5D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.998412 8 C s 101 9.865780 4 C s
159 -8.360775 6 C s 130 -5.446645 5 C s
178 -5.359742 7 H s 162 5.274565 6 C pz
160 4.618815 6 C px 126 -4.567423 5 C s
285 -4.299254 11 N s 155 4.138868 6 C s
Vector 85 Occ=0.000000D+00 E= 2.708924D-01
MO Center= 9.0D-02, -1.2D+00, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.517284 8 C s 130 -10.689816 5 C s
159 -7.804686 6 C s 43 6.821958 2 C s
132 6.454536 5 C py 200 5.277611 8 C py
324 -4.936031 14 H s 126 -4.217834 5 C s
344 3.743483 16 H s 285 3.592294 11 N s
Vector 86 Occ=0.000000D+00 E= 2.742301D-01
MO Center= -7.8D-01, -1.6D-02, 6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.240197 4 C s 159 -29.183621 6 C s
198 13.758692 8 C s 130 -13.514881 5 C s
43 -13.244213 2 C s 131 7.844035 5 C px
285 7.090848 11 N s 102 6.537934 4 C px
132 -6.014635 5 C py 103 5.804545 4 C py
Vector 87 Occ=0.000000D+00 E= 2.788124D-01
MO Center= 3.9D-01, -3.7D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.123645 8 C s 285 -16.939600 11 N s
159 16.680231 6 C s 130 14.692283 5 C s
101 -11.027399 4 C s 160 9.193829 6 C px
161 -6.687652 6 C py 43 6.591642 2 C s
199 -6.597435 8 C px 162 -6.115622 6 C pz
Vector 88 Occ=0.000000D+00 E= 2.809078D-01
MO Center= 4.7D-01, -1.1D+00, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.082173 4 C s 159 -32.235139 6 C s
198 21.566438 8 C s 130 -16.821177 5 C s
43 -14.624476 2 C s 162 12.345517 6 C pz
160 -9.017899 6 C px 131 8.894339 5 C px
200 7.425701 8 C py 161 6.628911 6 C py
Vector 89 Occ=0.000000D+00 E= 2.878934D-01
MO Center= 1.3D-01, 7.7D-02, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.901992 6 C s 198 -6.987782 8 C s
130 6.821354 5 C s 103 6.347387 4 C py
161 -4.228654 6 C py 126 3.984586 5 C s
314 -3.766158 13 H s 43 -3.655254 2 C s
285 -3.382132 11 N s 101 -3.052889 4 C s
Vector 90 Occ=0.000000D+00 E= 2.934217D-01
MO Center= -3.7D-01, -6.8D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.562185 8 C s 159 -13.507763 6 C s
101 13.325393 4 C s 160 11.011529 6 C px
43 -8.570281 2 C s 130 -8.273249 5 C s
161 6.302892 6 C py 200 5.760107 8 C py
162 -5.406834 6 C pz 178 4.175079 7 H s
Vector 91 Occ=0.000000D+00 E= 2.943833D-01
MO Center= -4.6D-01, -1.2D+00, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.200947 4 C s 159 -17.375788 6 C s
43 -11.379191 2 C s 285 8.526704 11 N s
130 -8.316462 5 C s 162 6.516709 6 C pz
198 6.014798 8 C s 324 -3.954103 14 H s
343 2.933396 16 H s 14 2.863615 1 O s
Vector 92 Occ=0.000000D+00 E= 3.050944D-01
MO Center= -6.2D-01, 6.4D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.742709 4 C s 43 -31.156844 2 C s
159 -24.441763 6 C s 198 16.051385 8 C s
104 8.551281 4 C pz 46 7.533755 2 C pz
162 6.497106 6 C pz 161 4.725265 6 C py
131 4.232341 5 C px 103 -4.069105 4 C py
Vector 93 Occ=0.000000D+00 E= 3.117412D-01
MO Center= -6.0D-01, 3.9D-01, 6.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.089003 8 C s 161 10.290759 6 C py
160 -9.491031 6 C px 130 -8.991353 5 C s
159 -8.687182 6 C s 103 7.900676 4 C py
43 -7.155340 2 C s 285 6.993277 11 N s
39 5.000000 2 C s 314 -4.721685 13 H s
Vector 94 Occ=0.000000D+00 E= 3.197460D-01
MO Center= -1.1D+00, 1.5D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.355286 4 C s 159 -17.346014 6 C s
198 9.906854 8 C s 102 7.766208 4 C px
131 6.179588 5 C px 130 -6.120640 5 C s
162 6.069467 6 C pz 199 3.601442 8 C px
44 -3.377431 2 C px 285 -3.332503 11 N s
Vector 95 Occ=0.000000D+00 E= 3.231757D-01
MO Center= -6.4D-01, -4.7D-01, 5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.346032 8 C s 160 10.446195 6 C px
256 -6.189838 10 O s 285 -5.770465 11 N s
101 5.259923 4 C s 103 4.709195 4 C py
159 -4.673425 6 C s 130 -4.579422 5 C s
161 4.220484 6 C py 162 -4.116755 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.330035D-01
MO Center= -1.3D+00, 8.8D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 7.496824 7 H s 101 6.877185 4 C s
162 -6.539180 6 C pz 159 -5.367279 6 C s
46 -4.438626 2 C pz 334 -3.767557 15 H s
103 -3.684543 4 C py 256 -3.122776 10 O s
132 2.971284 5 C py 45 2.751848 2 C py
Vector 97 Occ=0.000000D+00 E= 3.418288D-01
MO Center= -5.3D-01, 7.6D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 16.980714 11 N s 43 14.580548 2 C s
160 -8.424633 6 C px 130 -7.312871 5 C s
131 7.209328 5 C px 72 -5.514182 3 O s
303 4.764002 12 H s 102 4.666250 4 C px
103 4.224337 4 C py 104 -4.087773 4 C pz
Vector 98 Occ=0.000000D+00 E= 3.515452D-01
MO Center= -3.8D-02, -8.2D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.231804 6 C s 130 14.072279 5 C s
43 -12.669196 2 C s 198 -6.392325 8 C s
102 -5.880950 4 C px 162 -4.601646 6 C pz
131 -4.524174 5 C px 160 -4.473981 6 C px
72 3.945160 3 O s 285 3.507212 11 N s
Vector 99 Occ=0.000000D+00 E= 3.637178D-01
MO Center= -2.7D-02, 4.9D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.456590 5 C s 43 -24.207651 2 C s
198 -24.137003 8 C s 101 23.803912 4 C s
159 17.951055 6 C s 161 -7.885260 6 C py
178 -7.873870 7 H s 132 -7.494009 5 C py
104 7.127017 4 C pz 46 6.970197 2 C pz
Vector 100 Occ=0.000000D+00 E= 3.684098D-01
MO Center= -3.3D-01, 1.7D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.588307 4 C s 159 -14.153495 6 C s
285 8.914082 11 N s 14 -7.962739 1 O s
130 -6.414177 5 C s 103 -6.315480 4 C py
102 5.272181 4 C px 314 4.940890 13 H s
160 4.023692 6 C px 324 -3.731402 14 H s
Vector 101 Occ=0.000000D+00 E= 3.777639D-01
MO Center= -3.9D-01, 1.9D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.850047 4 C s 198 -17.505912 8 C s
285 9.883539 11 N s 161 -8.223117 6 C py
159 -6.944276 6 C s 131 5.827092 5 C px
256 5.475832 10 O s 200 -4.806269 8 C py
103 -4.702219 4 C py 353 -4.668964 17 H s
Vector 102 Occ=0.000000D+00 E= 3.820133D-01
MO Center= 1.1D-01, -5.5D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.444965 4 C s 159 -17.506333 6 C s
256 14.160573 10 O s 43 -11.900475 2 C s
162 10.552634 6 C pz 132 -10.469846 5 C py
285 7.916566 11 N s 353 -6.653224 17 H s
130 -6.191744 5 C s 334 5.986725 15 H s
Vector 103 Occ=0.000000D+00 E= 3.943274D-01
MO Center= -4.8D-02, 1.2D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.969457 4 C s 159 -32.345062 6 C s
285 14.932000 11 N s 131 14.426084 5 C px
102 11.415193 4 C px 43 -9.911102 2 C s
198 -9.779015 8 C s 130 -9.718973 5 C s
227 5.862288 9 O s 132 -5.276654 5 C py
Vector 104 Occ=0.000000D+00 E= 3.963643D-01
MO Center= -2.3D-01, -5.5D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.011704 2 C s 14 -12.431248 1 O s
303 5.947715 12 H s 102 5.889695 4 C px
285 5.906299 11 N s 130 -5.865489 5 C s
256 -5.476095 10 O s 39 5.050244 2 C s
159 -5.043324 6 C s 131 4.919008 5 C px
Vector 105 Occ=0.000000D+00 E= 4.183039D-01
MO Center= -1.0D-02, -4.6D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.201912 2 C s 285 -13.418743 11 N s
101 -11.809742 4 C s 14 -11.712999 1 O s
160 8.010735 6 C px 303 6.786094 12 H s
199 -6.287614 8 C px 104 -5.419337 4 C pz
130 -5.437614 5 C s 256 5.446094 10 O s
Vector 106 Occ=0.000000D+00 E= 4.251324D-01
MO Center= -4.3D-01, 2.7D-01, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.259162 2 C s 103 7.809770 4 C py
39 7.720815 2 C s 72 -5.664774 3 O s
14 -5.424484 1 O s 314 -5.123959 13 H s
227 5.002721 9 O s 132 -4.519615 5 C py
46 -4.083004 2 C pz 324 3.835501 14 H s
Vector 107 Occ=0.000000D+00 E= 4.400420D-01
MO Center= -1.9D-01, 5.3D-01, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.944974 4 C s 159 -27.042181 6 C s
198 19.060699 8 C s 130 -16.521078 5 C s
131 11.309558 5 C px 97 8.668303 4 C s
162 5.376112 6 C pz 285 4.999479 11 N s
200 4.715732 8 C py 102 4.570540 4 C px
Vector 108 Occ=0.000000D+00 E= 4.497085D-01
MO Center= 2.1D-01, 4.9D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.186993 8 C s 101 -11.910422 4 C s
132 7.347988 5 C py 285 -6.399181 11 N s
126 6.257422 5 C s 161 5.648897 6 C py
200 5.418791 8 C py 159 5.253140 6 C s
194 5.089376 8 C s 227 -5.088892 9 O s
Vector 109 Occ=0.000000D+00 E= 4.583720D-01
MO Center= -8.6D-02, 5.4D-01, 1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.787837 4 C s 198 -10.929662 8 C s
159 -10.010189 6 C s 161 -6.443728 6 C py
72 -6.259992 3 O s 285 6.276231 11 N s
155 -6.138155 6 C s 131 5.106831 5 C px
103 -5.049808 4 C py 256 4.873541 10 O s
Vector 110 Occ=0.000000D+00 E= 4.722003D-01
MO Center= -5.7D-02, 7.0D-01, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.312264 2 C s 155 9.320615 6 C s
126 -6.508296 5 C s 14 -5.745856 1 O s
198 -5.180922 8 C s 39 4.881525 2 C s
72 -4.749327 3 O s 194 -4.703598 8 C s
132 -4.522681 5 C py 227 3.897574 9 O s
Vector 111 Occ=0.000000D+00 E= 4.788847D-01
MO Center= -8.0D-01, 5.1D-02, -9.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.348571 8 C s 43 9.271719 2 C s
227 -8.245854 9 O s 39 7.145381 2 C s
14 -5.858149 1 O s 97 5.467640 4 C s
130 -4.916254 5 C s 155 4.506144 6 C s
159 -4.159053 6 C s 285 -4.169108 11 N s
Vector 112 Occ=0.000000D+00 E= 4.843945D-01
MO Center= 2.1D-01, 5.8D-01, -3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.261955 4 C s 43 -12.574187 2 C s
159 -10.142740 6 C s 133 8.485164 5 C pz
344 5.541366 16 H s 126 -5.348164 5 C s
161 -5.335095 6 C py 131 5.044377 5 C px
162 4.346867 6 C pz 97 4.296532 4 C s
Vector 113 Occ=0.000000D+00 E= 5.025256D-01
MO Center= 1.7D-01, -7.6D-02, -6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.833351 8 C s 130 -15.233488 5 C s
159 -14.483545 6 C s 43 10.767885 2 C s
194 10.017265 8 C s 227 -8.922188 9 O s
101 6.228002 4 C s 161 5.904147 6 C py
256 -5.881432 10 O s 14 -5.699486 1 O s
center of mass
--------------
x = -0.10111824 y = -0.04370742 z = 0.09424784
moments of inertia (a.u.)
------------------
1496.807345972386 527.302451979407 431.347857833252
527.302451979407 1558.324899721871 -325.699226523899
431.347857833252 -325.699226523899 2249.941081650659
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.130957 1.988975 1.988975 -1.846994
1 0 1 0 0.265108 0.113128 0.113128 0.038852
1 0 0 1 -1.113675 -2.270267 -2.270267 3.426860
2 2 0 0 -40.653560 -337.833366 -337.833366 635.013172
2 1 1 0 3.962968 135.666442 135.666442 -267.369916
2 1 0 1 5.504641 111.832853 111.832853 -218.161066
2 0 2 0 -54.449536 -312.580630 -312.580630 570.711725
2 0 1 1 -6.970685 -80.638596 -80.638596 154.306507
2 0 0 2 -47.047211 -133.376619 -133.376619 219.706027
Line search:
step= 1.00 grad=-1.5D-04 hess= 4.2D-05 energy= -551.834776 mode=downhill
new step= 1.82 predicted energy= -551.834804
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.81916844 0.07594088 1.43106741
2 C 6.0000 -1.56332555 1.24119977 0.80995899
3 O 8.0000 -1.66745835 2.29080567 1.39014030
4 C 6.0000 -1.11382679 1.14327434 -0.64474309
5 C 6.0000 0.41484010 1.03336623 -0.78615834
6 C 6.0000 1.10214939 -0.09733675 0.00639107
7 H 1.0000 0.86648374 0.01717353 1.06516636
8 C 6.0000 0.55164551 -1.47944316 -0.39699275
9 O 8.0000 -0.59336252 -1.82031649 -0.17827395
10 O 8.0000 1.42191819 -2.27034690 -1.00893828
11 N 7.0000 2.55971499 -0.07798784 -0.20552679
12 H 1.0000 -1.56959872 -0.68047558 0.85956643
13 H 1.0000 -1.43471006 2.06058174 -1.13300099
14 H 1.0000 -1.59917740 0.30262783 -1.13626303
15 H 1.0000 0.87004796 1.97168072 -0.46676507
16 H 1.0000 0.64893222 0.90441549 -1.84592375
17 H 1.0000 2.27246068 -1.76361936 -1.00624945
18 H 1.0000 3.07547308 -0.07998634 0.66264744
19 H 1.0000 2.85612171 0.72423264 -0.74496122
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.7363763143
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.9117127381 0.3132099986 3.4359531578
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.64964E-06
Largest S eigenvalue : 6.64964E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.65D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1092.0
Time prior to 1st pass: 1092.0
Grid integrated density: 78.000078834952
Requested integration accuracy: 0.10E-05
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8338075039 -1.12D+03 3.83D-04 5.86D-03 1097.6
Grid integrated density: 78.000078900847
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -551.8347901293 -9.83D-04 3.72D-05 6.69D-05 1103.2
Grid integrated density: 78.000078882469
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -551.8347998532 -9.72D-06 1.75D-05 2.71D-05 1108.9
Grid integrated density: 78.000078894436
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -551.8348010594 -1.21D-06 7.76D-06 1.57D-05 1114.5
Grid integrated density: 78.000078892701
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -551.8348023697 -1.31D-06 2.33D-06 1.36D-06 1120.1
Grid integrated density: 78.000078892785
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -551.8348024763 -1.07D-07 8.56D-07 2.15D-07 1125.7
Total DFT energy = -551.834802476313
One electron energy = -1881.165057957711
Coulomb energy = 832.463895742369
Exchange-Corr. energy = -71.870016575250
Nuclear repulsion energy = 568.736376314279
Numeric. integr. density = 78.000078892785
Total iterative time = 33.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020393D+01
MO Center= -1.1D+00, 1.1D+00, -6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565210 4 C s 89 0.452882 4 C s
Vector 11 Occ=2.000000D+00 E=-1.136165D+00
MO Center= 8.5D-01, -1.9D+00, -6.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.409635 10 O s 252 0.252653 10 O s
219 0.247434 9 O s 190 0.226370 8 C s
Vector 12 Occ=2.000000D+00 E=-1.100065D+00
MO Center= -1.7D+00, 8.0D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.401148 1 O s 64 0.261428 3 O s
10 0.244244 1 O s 35 0.230341 2 C s
68 0.156756 3 O s
Vector 13 Occ=2.000000D+00 E=-1.054066D+00
MO Center= 2.3D-01, -1.7D+00, -4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.414595 9 O s 248 -0.304845 10 O s
223 0.300818 9 O s 252 -0.192824 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019344D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402247 3 O s 6 -0.331245 1 O s
68 0.277227 3 O s 10 -0.211413 1 O s
Vector 15 Occ=2.000000D+00 E=-9.472774D-01
MO Center= 2.1D+00, 5.5D-03, -1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433416 11 N s 151 0.224400 6 C s
281 0.225186 11 N s 273 -0.150701 11 N s
Vector 16 Occ=2.000000D+00 E=-8.248222D-01
MO Center= 1.6D-01, 8.0D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313779 5 C s 93 0.265095 4 C s
277 -0.175890 11 N s
Vector 17 Occ=2.000000D+00 E=-7.428213D-01
MO Center= 3.7D-01, 2.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.296025 6 C s 93 -0.263323 4 C s
277 -0.162838 11 N s 190 0.154754 8 C s
Vector 18 Occ=2.000000D+00 E=-6.728797D-01
MO Center= 1.8D-01, 4.7D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299383 5 C s 190 -0.182168 8 C s
93 -0.175560 4 C s 35 -0.159525 2 C s
Vector 19 Occ=2.000000D+00 E=-6.345858D-01
MO Center= 9.8D-01, -1.6D+00, -6.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.276261 10 O px 190 -0.203194 8 C s
245 0.188905 10 O px 253 0.182036 10 O px
Vector 20 Occ=2.000000D+00 E=-6.108737D-01
MO Center= -1.3D+00, 1.5D-01, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289011 1 O py 35 0.239018 2 C s
4 0.197479 1 O py 12 0.184976 1 O py
Vector 21 Occ=2.000000D+00 E=-5.678867D-01
MO Center= 1.1D+00, -2.5D-01, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.153184 6 C pz 190 -0.150090 8 C s
Vector 22 Occ=2.000000D+00 E=-5.501552D-01
MO Center= 1.2D+00, 2.0D-01, -8.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.169464 11 N pz 362 0.152707 18 H s
Vector 23 Occ=2.000000D+00 E=-5.281323D-01
MO Center= 9.4D-01, -8.3D-02, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207173 11 N px 152 0.189327 6 C px
Vector 24 Occ=2.000000D+00 E=-5.097898D-01
MO Center= -2.0D-01, 3.6D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.159257 2 C s
Vector 25 Occ=2.000000D+00 E=-4.984656D-01
MO Center= 9.1D-02, -3.6D-01, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180772 9 O px
Vector 26 Occ=2.000000D+00 E=-4.787607D-01
MO Center= 2.2D-01, -9.8D-01, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.181363 8 C px 223 0.177457 9 O s
220 -0.172339 9 O px 251 0.156494 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.630842D-01
MO Center= -3.7D-01, -2.0D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.231064 4 C s 159 -0.175593 6 C s
9 -0.152002 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.566638D-01
MO Center= -7.5D-01, 9.6D-01, 5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.160129 3 O s
Vector 29 Occ=2.000000D+00 E=-4.474382D-01
MO Center= -6.0D-01, 9.8D-01, 3.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.189277 3 O s 66 0.181225 3 O py
Vector 30 Occ=2.000000D+00 E=-4.212733D-01
MO Center= -2.4D-02, -1.9D-01, -2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.142617 5 C pz 251 0.138612 10 O pz
130 -0.131932 5 C s
Vector 31 Occ=2.000000D+00 E=-4.083533D-01
MO Center= -2.6D-01, 1.2D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.197090 6 C s 130 0.176268 5 C s
250 0.171535 10 O py 198 -0.167714 8 C s
Vector 32 Occ=2.000000D+00 E=-3.961781D-01
MO Center= -9.3D-02, 4.1D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.176741 8 C s
Vector 33 Occ=2.000000D+00 E=-3.889053D-01
MO Center= 2.7D-02, 4.0D-01, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.172170 5 C px 94 -0.154144 4 C px
154 -0.154667 6 C pz
Vector 34 Occ=2.000000D+00 E=-3.646400D-01
MO Center= -1.1D+00, 6.6D-01, 3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.246138 1 O pz 13 0.196745 1 O pz
5 0.170647 1 O pz 10 0.163927 1 O s
Vector 35 Occ=2.000000D+00 E=-3.499762D-01
MO Center= 3.6D-01, -1.9D+00, -5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.289189 4 C s 222 -0.278910 9 O pz
251 0.264079 10 O pz 159 -0.254231 6 C s
226 -0.245861 9 O pz 255 0.241194 10 O pz
218 -0.190469 9 O pz 247 0.180121 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351330D-01
MO Center= 1.3D+00, -6.3D-01, -2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.224679 11 N py 283 0.220572 11 N py
221 0.200247 9 O py 225 0.187831 9 O py
275 0.155120 11 N py
Vector 37 Occ=2.000000D+00 E=-3.203291D-01
MO Center= -1.6D+00, 1.0D+00, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.282074 3 O px 7 0.269077 1 O px
11 0.257688 1 O px 69 -0.244033 3 O px
61 -0.192818 3 O px 3 0.184590 1 O px
Vector 38 Occ=2.000000D+00 E=-2.961319D-01
MO Center= 6.5D-01, -8.8D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.261576 9 O py 225 0.249569 9 O py
279 -0.185511 11 N py 217 0.181825 9 O py
283 -0.179534 11 N py
Vector 39 Occ=2.000000D+00 E=-2.767908D-01
MO Center= -1.6D+00, 1.9D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.416693 4 C s 67 -0.339536 3 O pz
71 -0.309760 3 O pz 159 -0.261261 6 C s
63 -0.235148 3 O pz 43 -0.197094 2 C s
66 0.163038 3 O py
Vector 40 Occ=0.000000D+00 E=-3.820970D-02
MO Center= 2.2D+00, 2.2D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.339506 6 C s 43 1.107355 2 C s
130 1.028178 5 C s 364 -0.746156 18 H s
160 0.741986 6 C px 178 -0.597255 7 H s
334 -0.587530 15 H s 374 -0.576486 19 H s
281 0.482720 11 N s 155 0.469774 6 C s
Vector 41 Occ=0.000000D+00 E=-2.991392D-02
MO Center= 1.3D+00, -9.3D-01, -3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.865408 6 C s 374 -0.611474 19 H s
101 -0.601619 4 C s 160 0.596948 6 C px
130 0.530915 5 C s 364 -0.523079 18 H s
162 -0.433843 6 C pz 197 -0.398868 8 C pz
178 0.380232 7 H s 131 -0.373421 5 C px
Vector 42 Occ=0.000000D+00 E=-1.499016D-02
MO Center= 9.7D-02, 1.0D+00, -7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.081224 4 C s 344 -1.546652 16 H s
159 -1.145267 6 C s 314 -1.098432 13 H s
198 1.087653 8 C s 178 0.836724 7 H s
364 0.779264 18 H s 133 -0.679464 5 C pz
161 0.442124 6 C py 324 -0.411582 14 H s
Vector 43 Occ=0.000000D+00 E=-1.941792D-04
MO Center= 1.3D+00, 4.7D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.074860 8 C s 374 1.635877 19 H s
178 -1.626369 7 H s 130 -1.151697 5 C s
334 1.103567 15 H s 324 -1.042715 14 H s
162 0.889049 6 C pz 161 0.860016 6 C py
133 -0.791937 5 C pz 131 -0.718904 5 C px
Vector 44 Occ=0.000000D+00 E= 5.443355D-03
MO Center= -1.3D+00, 1.1D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.162771 4 C s 198 2.672509 8 C s
159 -1.701036 6 C s 131 1.201492 5 C px
344 -1.124211 16 H s 178 -1.118510 7 H s
314 -1.025296 13 H s 43 0.990149 2 C s
200 0.814860 8 C py 161 0.781145 6 C py
Vector 45 Occ=0.000000D+00 E= 6.551766D-03
MO Center= 1.8D+00, 6.0D-02, -8.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.773902 8 C s 130 -1.949531 5 C s
354 -1.859608 17 H s 159 -1.790597 6 C s
314 1.530574 13 H s 334 1.523785 15 H s
344 -1.241364 16 H s 178 1.101697 7 H s
103 -1.082930 4 C py 161 1.046840 6 C py
Vector 46 Occ=0.000000D+00 E= 2.769432D-02
MO Center= 9.9D-01, 4.7D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.250013 4 C s 159 -4.924486 6 C s
160 2.904127 6 C px 178 2.585300 7 H s
43 -2.084629 2 C s 364 -2.065989 18 H s
334 1.670286 15 H s 324 -1.563661 14 H s
132 -1.438185 5 C py 314 -1.322044 13 H s
Vector 47 Occ=0.000000D+00 E= 3.167681D-02
MO Center= 9.9D-01, 1.6D-01, -1.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.432494 8 C s 344 3.801537 16 H s
130 -3.425292 5 C s 314 -2.691292 13 H s
159 -2.372836 6 C s 334 -2.383051 15 H s
43 2.297734 2 C s 354 -2.218545 17 H s
133 1.903607 5 C pz 178 1.744003 7 H s
Vector 48 Occ=0.000000D+00 E= 3.274578D-02
MO Center= -4.1D-01, 3.3D-01, -7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.520891 6 C s 101 -3.853957 4 C s
130 3.764605 5 C s 324 3.297905 14 H s
314 -3.110869 13 H s 103 2.882099 4 C py
344 -2.600364 16 H s 43 -2.367699 2 C s
374 2.213098 19 H s 198 -2.120588 8 C s
Vector 49 Occ=0.000000D+00 E= 4.407520D-02
MO Center= 4.5D-01, 4.6D-01, -2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.546681 2 C s 334 4.791237 15 H s
101 -4.760885 4 C s 198 4.566668 8 C s
130 -4.129570 5 C s 324 3.795710 14 H s
103 3.433161 4 C py 314 -3.385084 13 H s
178 -3.131039 7 H s 161 2.702081 6 C py
Vector 50 Occ=0.000000D+00 E= 5.293736D-02
MO Center= 2.0D-01, -7.8D-02, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.962779 8 C s 43 -3.312825 2 C s
131 -3.227558 5 C px 178 2.905365 7 H s
160 2.796216 6 C px 334 -2.787875 15 H s
285 -2.734704 11 N s 132 2.550935 5 C py
200 2.498933 8 C py 161 2.138074 6 C py
Vector 51 Occ=0.000000D+00 E= 6.098149D-02
MO Center= 2.8D-01, 3.5D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.494788 2 C s 285 -4.706375 11 N s
160 3.734520 6 C px 101 -3.688841 4 C s
344 -3.337693 16 H s 159 3.320809 6 C s
131 2.780960 5 C px 102 2.294270 4 C px
46 -2.247625 2 C pz 364 -2.256327 18 H s
Vector 52 Occ=0.000000D+00 E= 7.468633D-02
MO Center= 9.6D-01, 2.2D-01, -5.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.495288 11 N s 178 5.183151 7 H s
101 -4.571269 4 C s 160 -4.427354 6 C px
130 -3.375558 5 C s 374 3.338517 19 H s
162 -2.700118 6 C pz 131 -2.669277 5 C px
198 -1.938807 8 C s 159 -1.799055 6 C s
Vector 53 Occ=0.000000D+00 E= 8.039167D-02
MO Center= -4.9D-01, 1.1D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.993365 4 C s 43 6.514937 2 C s
324 3.886038 14 H s 314 -3.387654 13 H s
130 -3.322269 5 C s 103 3.106116 4 C py
200 2.500943 8 C py 45 -2.479612 2 C py
354 2.313937 17 H s 178 2.214928 7 H s
Vector 54 Occ=0.000000D+00 E= 8.439862D-02
MO Center= -1.4D-01, 1.2D-01, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.398103 4 C s 43 -9.124663 2 C s
159 -8.715355 6 C s 160 -6.228171 6 C px
131 4.233766 5 C px 285 4.232846 11 N s
46 2.798330 2 C pz 198 -2.646477 8 C s
44 -2.531952 2 C px 199 2.502869 8 C px
Vector 55 Occ=0.000000D+00 E= 8.915062D-02
MO Center= 2.2D-01, 4.1D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.253325 8 C s 43 6.084243 2 C s
161 4.698734 6 C py 104 -4.617033 4 C pz
101 -3.428141 4 C s 324 -2.967184 14 H s
285 -2.621890 11 N s 130 -2.549694 5 C s
160 2.205126 6 C px 199 1.970583 8 C px
Vector 56 Occ=0.000000D+00 E= 9.205135D-02
MO Center= 3.0D-01, -6.0D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.214614 8 C s 159 -7.816152 6 C s
101 5.941869 4 C s 130 -5.682984 5 C s
200 4.074199 8 C py 43 3.153348 2 C s
160 2.407153 6 C px 102 2.364876 4 C px
201 1.805884 8 C pz 72 -1.679631 3 O s
Vector 57 Occ=0.000000D+00 E= 9.834019D-02
MO Center= -1.7D-01, 6.3D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.578566 8 C s 130 -8.957802 5 C s
159 -6.614575 6 C s 43 5.790057 2 C s
161 5.483639 6 C py 200 3.629368 8 C py
46 -3.342797 2 C pz 160 -3.331479 6 C px
101 -2.145767 4 C s 199 2.049379 8 C px
Vector 58 Occ=0.000000D+00 E= 1.027847D-01
MO Center= 1.9D-01, 1.4D+00, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.357158 4 C s 159 -5.616741 6 C s
131 5.575258 5 C px 334 -4.919625 15 H s
198 4.793786 8 C s 43 3.601049 2 C s
344 -3.259031 16 H s 314 -2.934659 13 H s
103 2.381248 4 C py 178 1.939395 7 H s
Vector 59 Occ=0.000000D+00 E= 1.056793D-01
MO Center= -1.6D-01, -4.6D-01, 9.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.223060 4 C s 159 -14.319695 6 C s
198 10.133324 8 C s 130 -8.263025 5 C s
162 6.910011 6 C pz 131 5.335151 5 C px
160 -5.283666 6 C px 43 -4.812606 2 C s
285 4.808159 11 N s 178 -4.136047 7 H s
Vector 60 Occ=0.000000D+00 E= 1.105763D-01
MO Center= 4.5D-01, 7.0D-02, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.061269 6 C s 101 -11.370192 4 C s
43 8.664536 2 C s 130 7.960382 5 C s
178 -7.024847 7 H s 131 -3.907271 5 C px
162 3.185353 6 C pz 133 -2.931076 5 C pz
102 -2.573506 4 C px 304 -2.368948 12 H s
Vector 61 Occ=0.000000D+00 E= 1.189090D-01
MO Center= 7.7D-01, 3.3D-02, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.278795 8 C s 43 -13.070065 2 C s
101 9.520957 4 C s 159 -9.081321 6 C s
161 6.777002 6 C py 104 5.909606 4 C pz
133 -4.910426 5 C pz 130 -4.824620 5 C s
178 4.822424 7 H s 199 4.212204 8 C px
Vector 62 Occ=0.000000D+00 E= 1.288155D-01
MO Center= 7.9D-02, 5.3D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.533415 4 C s 162 7.770164 6 C pz
178 -7.705333 7 H s 131 7.258243 5 C px
159 -6.953924 6 C s 132 -4.926263 5 C py
344 -4.745596 16 H s 133 -4.434273 5 C pz
334 4.015007 15 H s 43 3.992551 2 C s
Vector 63 Occ=0.000000D+00 E= 1.307890D-01
MO Center= 2.6D-02, 3.0D-01, -7.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.166926 8 C s 159 -14.525029 6 C s
130 -13.508209 5 C s 161 7.228140 6 C py
103 -6.623886 4 C py 101 6.189835 4 C s
132 5.789257 5 C py 200 5.777938 8 C py
314 5.779088 13 H s 334 -5.581714 15 H s
Vector 64 Occ=0.000000D+00 E= 1.351761D-01
MO Center= -9.2D-02, 7.8D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.391967 6 C s 130 7.399214 5 C s
102 -6.675531 4 C px 101 -5.810766 4 C s
131 -5.813706 5 C px 103 5.383022 4 C py
178 -5.385562 7 H s 334 5.373955 15 H s
43 -5.050742 2 C s 46 4.966437 2 C pz
Vector 65 Occ=0.000000D+00 E= 1.379724D-01
MO Center= 7.9D-01, 2.8D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.483450 5 C s 159 4.701442 6 C s
43 -4.449896 2 C s 285 -4.284466 11 N s
160 4.003838 6 C px 324 -3.915934 14 H s
344 -3.819785 16 H s 162 3.529909 6 C pz
199 -3.302972 8 C px 45 2.613749 2 C py
Vector 66 Occ=0.000000D+00 E= 1.416749D-01
MO Center= -4.9D-01, 1.6D-01, -7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.406008 8 C s 324 8.990521 14 H s
161 8.863128 6 C py 133 -6.343379 5 C pz
43 -5.788071 2 C s 344 -5.683884 16 H s
178 -5.004095 7 H s 160 -4.789319 6 C px
130 -4.259875 5 C s 199 4.267732 8 C px
Vector 67 Occ=0.000000D+00 E= 1.438376D-01
MO Center= 4.5D-01, 5.9D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.825166 4 C s 159 -14.700711 6 C s
198 14.241144 8 C s 130 -9.543718 5 C s
161 5.559497 6 C py 43 -5.030904 2 C s
162 4.813409 6 C pz 160 4.278570 6 C px
199 4.154450 8 C px 314 -3.421452 13 H s
Vector 68 Occ=0.000000D+00 E= 1.475287D-01
MO Center= 4.4D-01, -2.2D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.833962 4 C s 43 -21.257129 2 C s
159 -9.522037 6 C s 46 6.391376 2 C pz
104 5.816268 4 C pz 130 4.307175 5 C s
324 -3.890605 14 H s 133 3.542007 5 C pz
160 3.442164 6 C px 354 3.198963 17 H s
Vector 69 Occ=0.000000D+00 E= 1.500902D-01
MO Center= 5.8D-01, 3.2D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.589296 5 C s 159 12.012487 6 C s
198 -11.131204 8 C s 43 -8.889096 2 C s
285 -4.909063 11 N s 131 -4.875047 5 C px
104 3.673427 4 C pz 160 3.415304 6 C px
200 -3.291863 8 C py 46 2.974627 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.583886D-01
MO Center= -3.0D-01, 7.1D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.197705 2 C s 130 -10.434179 5 C s
334 8.093644 15 H s 132 -7.780279 5 C py
101 -6.638569 4 C s 102 6.564181 4 C px
324 6.495313 14 H s 103 6.163872 4 C py
304 -5.695302 12 H s 159 -5.364743 6 C s
Vector 71 Occ=0.000000D+00 E= 1.598449D-01
MO Center= -1.1D-01, 6.5D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.561414 2 C s 198 -13.639273 8 C s
161 -9.392211 6 C py 102 9.193526 4 C px
104 -6.392139 4 C pz 46 -6.270838 2 C pz
103 -5.982728 4 C py 133 5.856259 5 C pz
314 5.685320 13 H s 131 5.001801 5 C px
Vector 72 Occ=0.000000D+00 E= 1.728157D-01
MO Center= 1.5D+00, 3.5D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.387677 8 C s 43 9.038686 2 C s
101 -7.691114 4 C s 130 -4.882040 5 C s
104 -4.658493 4 C pz 132 4.329410 5 C py
364 3.793824 18 H s 314 -3.301552 13 H s
288 -3.278083 11 N pz 178 -3.122523 7 H s
Vector 73 Occ=0.000000D+00 E= 1.849685D-01
MO Center= 9.6D-01, 5.2D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.274396 6 C s 101 -19.807714 4 C s
130 16.768383 5 C s 198 -16.573585 8 C s
131 -11.926419 5 C px 102 -8.851939 4 C px
43 -8.285329 2 C s 178 -5.439692 7 H s
161 -3.973755 6 C py 200 -3.904125 8 C py
Vector 74 Occ=0.000000D+00 E= 1.881686D-01
MO Center= 2.9D-01, 3.1D-01, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.308269 4 C s 159 -26.301620 6 C s
131 16.354725 5 C px 132 -10.976095 5 C py
43 -10.315905 2 C s 285 10.236352 11 N s
102 10.165065 4 C px 198 -9.032103 8 C s
162 8.084001 6 C pz 160 -6.576633 6 C px
Vector 75 Occ=0.000000D+00 E= 1.966576D-01
MO Center= -1.9D-01, 1.9D-01, -6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.810690 4 C s 159 -20.294033 6 C s
198 18.800713 8 C s 43 -10.174005 2 C s
130 -9.138898 5 C s 162 7.934786 6 C pz
178 -6.873736 7 H s 104 6.494521 4 C pz
131 6.487762 5 C px 160 4.752133 6 C px
Vector 76 Occ=0.000000D+00 E= 2.047273D-01
MO Center= 1.3D-01, -1.8D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.380195 4 C s 198 -17.486264 8 C s
161 -13.704546 6 C py 43 -12.421340 2 C s
130 11.132010 5 C s 133 6.509486 5 C pz
131 6.281416 5 C px 162 4.784713 6 C pz
46 3.801869 2 C pz 287 2.941961 11 N py
Vector 77 Occ=0.000000D+00 E= 2.125823D-01
MO Center= 1.1D+00, 1.7D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.677375 4 C s 43 -16.769184 2 C s
159 -13.854270 6 C s 162 11.482294 6 C pz
198 10.788664 8 C s 131 8.988527 5 C px
178 -7.285112 7 H s 199 4.848603 8 C px
155 4.709435 6 C s 132 -4.396163 5 C py
Vector 78 Occ=0.000000D+00 E= 2.169406D-01
MO Center= -2.5D-01, 5.2D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.152095 8 C s 43 17.753165 2 C s
101 -14.097583 4 C s 130 -12.647236 5 C s
104 -9.558137 4 C pz 132 7.966440 5 C py
334 -5.823889 15 H s 200 5.633119 8 C py
133 5.576799 5 C pz 161 4.502275 6 C py
Vector 79 Occ=0.000000D+00 E= 2.261177D-01
MO Center= 6.8D-02, 3.5D-01, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.227483 8 C s 161 15.393160 6 C py
43 -15.045669 2 C s 101 12.185228 4 C s
159 -11.922413 6 C s 130 -8.343689 5 C s
133 -6.841919 5 C pz 162 6.021958 6 C pz
104 5.722621 4 C pz 200 5.285436 8 C py
Vector 80 Occ=0.000000D+00 E= 2.295789D-01
MO Center= -2.1D-01, -6.7D-01, 3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.111646 6 C s 101 -8.361844 4 C s
131 -5.816261 5 C px 130 5.543402 5 C s
198 -4.599334 8 C s 102 -4.539951 4 C px
227 3.875363 9 O s 162 3.721379 6 C pz
178 -3.599471 7 H s 39 3.545657 2 C s
Vector 81 Occ=0.000000D+00 E= 2.354921D-01
MO Center= 8.1D-01, -3.8D-01, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.623868 6 C s 130 6.290683 5 C s
103 4.445852 4 C py 101 -4.420412 4 C s
126 -4.303738 5 C s 178 -4.285218 7 H s
102 -3.941241 4 C px 194 -3.558285 8 C s
198 -3.247761 8 C s 97 2.851602 4 C s
Vector 82 Occ=0.000000D+00 E= 2.426403D-01
MO Center= -4.0D-01, 9.5D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.736956 2 C s 130 -20.150415 5 C s
159 -14.948095 6 C s 131 11.890568 5 C px
102 10.752672 4 C px 198 9.839626 8 C s
104 -9.576134 4 C pz 46 -8.919354 2 C pz
14 -5.503455 1 O s 44 5.236711 2 C px
Vector 83 Occ=0.000000D+00 E= 2.521415D-01
MO Center= 6.6D-02, 5.9D-02, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.844176 4 C s 159 -17.075461 6 C s
43 -16.810956 2 C s 285 9.746787 11 N s
103 -7.177081 4 C py 160 -6.924080 6 C px
130 -6.029424 5 C s 178 5.859717 7 H s
132 5.610179 5 C py 334 -5.013606 15 H s
Vector 84 Occ=0.000000D+00 E= 2.664936D-01
MO Center= 9.2D-02, -1.1D-01, -3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.280407 8 C s 101 10.585967 4 C s
159 -8.040108 6 C s 162 5.837749 6 C pz
178 -5.739014 7 H s 43 -5.143826 2 C s
104 4.517844 4 C pz 285 -4.318177 11 N s
155 4.161873 6 C s 126 -4.063762 5 C s
Vector 85 Occ=0.000000D+00 E= 2.708155D-01
MO Center= 1.5D-01, -1.2D+00, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.460902 8 C s 130 -11.851512 5 C s
159 -10.363107 6 C s 132 6.225631 5 C py
200 5.976298 8 C py 43 5.329288 2 C s
324 -4.998198 14 H s 126 -4.608041 5 C s
344 4.052296 16 H s 103 -3.684093 4 C py
Vector 86 Occ=0.000000D+00 E= 2.744243D-01
MO Center= -7.7D-01, -1.2D-02, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.244607 4 C s 159 -30.111602 6 C s
43 -14.285781 2 C s 198 13.918731 8 C s
130 -13.253930 5 C s 131 8.041770 5 C px
285 7.785309 11 N s 102 6.568695 4 C px
132 -6.297490 5 C py 103 5.874980 4 C py
Vector 87 Occ=0.000000D+00 E= 2.784382D-01
MO Center= 3.9D-01, -3.7D-01, -5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.388594 6 C s 198 -19.398815 8 C s
285 -17.391313 11 N s 130 15.003706 5 C s
101 -14.622983 4 C s 160 10.943315 6 C px
43 9.073729 2 C s 162 -8.075022 6 C pz
199 -7.423483 8 C px 161 -6.952934 6 C py
Vector 88 Occ=0.000000D+00 E= 2.805855D-01
MO Center= 4.8D-01, -1.1D+00, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.646511 4 C s 159 -29.944711 6 C s
198 19.729456 8 C s 130 -14.527010 5 C s
43 -13.503872 2 C s 162 11.355731 6 C pz
131 7.991007 5 C px 160 -7.314892 6 C px
200 7.193376 8 C py 161 6.102196 6 C py
Vector 89 Occ=0.000000D+00 E= 2.873512D-01
MO Center= 8.8D-02, 8.8D-02, -6.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.304650 6 C s 198 -7.154327 8 C s
130 6.756270 5 C s 103 6.289512 4 C py
161 -4.396216 6 C py 43 -4.126821 2 C s
126 4.009486 5 C s 314 -3.696926 13 H s
131 3.509458 5 C px 285 -3.520605 11 N s
Vector 90 Occ=0.000000D+00 E= 2.931640D-01
MO Center= -7.9D-01, -2.6D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.809896 4 C s 159 -18.285843 6 C s
198 16.418672 8 C s 43 -11.389870 2 C s
130 -10.421029 5 C s 160 10.213961 6 C px
161 6.110942 6 C py 200 5.327709 8 C py
104 3.772042 4 C pz 178 3.363855 7 H s
Vector 91 Occ=0.000000D+00 E= 2.947134D-01
MO Center= -9.9D-02, -1.7D+00, -7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.664585 4 C s 159 -12.033467 6 C s
285 8.520060 11 N s 43 -8.144820 2 C s
162 7.894907 6 C pz 130 -4.954887 5 C s
201 -3.691926 8 C pz 324 -3.449116 14 H s
14 2.739650 1 O s 178 -2.634468 7 H s
Vector 92 Occ=0.000000D+00 E= 3.048272D-01
MO Center= -6.3D-01, 6.5D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.707454 4 C s 43 -31.120731 2 C s
159 -24.800095 6 C s 198 15.978826 8 C s
104 8.551607 4 C pz 46 7.460457 2 C pz
162 6.267039 6 C pz 161 4.622476 6 C py
103 -4.139456 4 C py 131 4.138026 5 C px
Vector 93 Occ=0.000000D+00 E= 3.123723D-01
MO Center= -6.1D-01, 3.9D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.376552 8 C s 161 10.334766 6 C py
160 -9.439608 6 C px 130 -8.871105 5 C s
159 -8.780892 6 C s 103 7.919536 4 C py
43 -7.211569 2 C s 285 6.815391 11 N s
39 5.082884 2 C s 314 -4.786461 13 H s
Vector 94 Occ=0.000000D+00 E= 3.197129D-01
MO Center= -1.1D+00, 1.2D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.516928 4 C s 159 -16.727329 6 C s
198 8.822861 8 C s 102 7.582277 4 C px
162 6.441184 6 C pz 131 6.009225 5 C px
130 -5.374856 5 C s 199 3.487524 8 C px
103 -3.469943 4 C py 285 -3.407974 11 N s
Vector 95 Occ=0.000000D+00 E= 3.228571D-01
MO Center= -6.2D-01, -4.3D-01, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.839273 8 C s 160 10.693334 6 C px
285 -6.313021 11 N s 256 -6.252714 10 O s
101 6.063615 4 C s 159 -5.710179 6 C s
130 -4.953254 5 C s 103 4.584172 4 C py
161 4.413592 6 C py 162 -4.052194 6 C pz
Vector 96 Occ=0.000000D+00 E= 3.334524D-01
MO Center= -1.3D+00, 9.1D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 7.663295 7 H s 101 7.160166 4 C s
162 -6.548370 6 C pz 159 -5.864391 6 C s
46 -4.617853 2 C pz 334 -3.753503 15 H s
103 -3.603316 4 C py 102 2.830244 4 C px
256 -2.838749 10 O s 132 2.764823 5 C py
Vector 97 Occ=0.000000D+00 E= 3.414880D-01
MO Center= -5.0D-01, 7.1D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 17.346587 11 N s 43 14.748428 2 C s
160 -8.734211 6 C px 131 7.308869 5 C px
130 -7.237019 5 C s 72 -5.394800 3 O s
303 4.873586 12 H s 102 4.677643 4 C px
104 -4.256367 4 C pz 103 4.135596 4 C py
Vector 98 Occ=0.000000D+00 E= 3.522280D-01
MO Center= -9.2D-02, -2.9D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -14.146636 5 C s 159 -14.163495 6 C s
43 13.355216 2 C s 198 6.140242 8 C s
102 6.033413 4 C px 162 4.930986 6 C pz
131 4.902330 5 C px 72 -4.175774 3 O s
160 3.728557 6 C px 343 3.440656 16 H s
Vector 99 Occ=0.000000D+00 E= 3.638007D-01
MO Center= -2.0D-02, 4.8D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.798130 5 C s 101 25.446247 4 C s
198 -24.498631 8 C s 43 -24.126183 2 C s
159 16.863931 6 C s 161 -8.057656 6 C py
178 -7.752093 7 H s 132 -7.703883 5 C py
104 7.185872 4 C pz 46 6.960546 2 C pz
Vector 100 Occ=0.000000D+00 E= 3.685515D-01
MO Center= -3.3D-01, 2.0D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.462087 4 C s 159 -13.983156 6 C s
285 8.631721 11 N s 14 -7.818918 1 O s
130 -6.557913 5 C s 103 -6.320700 4 C py
102 5.223289 4 C px 314 4.998536 13 H s
160 4.029609 6 C px 324 -3.713428 14 H s
Vector 101 Occ=0.000000D+00 E= 3.784008D-01
MO Center= -4.8D-01, 3.8D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -16.465302 8 C s 101 16.004038 4 C s
161 -8.450393 6 C py 285 8.218481 11 N s
103 -5.722506 4 C py 131 4.785957 5 C px
200 -4.569179 8 C py 227 4.473029 9 O s
130 4.320232 5 C s 159 -4.124948 6 C s
Vector 102 Occ=0.000000D+00 E= 3.827308D-01
MO Center= 2.1D-01, -7.4D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.191370 4 C s 159 -17.498457 6 C s
256 14.853722 10 O s 43 -10.373271 2 C s
162 10.308243 6 C pz 132 -9.848081 5 C py
285 8.783784 11 N s 198 -7.739068 8 C s
353 -7.111672 17 H s 131 6.289008 5 C px
Vector 103 Occ=0.000000D+00 E= 3.937212D-01
MO Center= 1.1D-02, 6.5D-02, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.459820 4 C s 159 -32.672055 6 C s
285 14.398179 11 N s 131 13.834134 5 C px
43 -12.738183 2 C s 102 10.761936 4 C px
198 -9.793110 8 C s 130 -9.197180 5 C s
227 5.886036 9 O s 132 -5.398120 5 C py
Vector 104 Occ=0.000000D+00 E= 3.957013D-01
MO Center= -3.1D-01, -5.0D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.910222 2 C s 14 -11.911464 1 O s
159 -10.497998 6 C s 285 8.719039 11 N s
102 7.641926 4 C px 130 -7.423082 5 C s
131 7.148024 5 C px 101 6.757209 4 C s
303 5.465839 12 H s 160 -5.035150 6 C px
Vector 105 Occ=0.000000D+00 E= 4.181835D-01
MO Center= -4.1D-02, -4.5D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.463483 2 C s 285 -13.491196 11 N s
101 -13.075728 4 C s 14 -11.867514 1 O s
160 8.107565 6 C px 303 6.861821 12 H s
199 -6.158127 8 C px 130 -5.464564 5 C s
104 -5.334013 4 C pz 256 5.274632 10 O s
Vector 106 Occ=0.000000D+00 E= 4.254712D-01
MO Center= -4.3D-01, 2.4D-01, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.135746 2 C s 103 7.795599 4 C py
39 7.562963 2 C s 14 -5.488492 1 O s
72 -5.512847 3 O s 227 5.139452 9 O s
314 -5.130551 13 H s 132 -4.645219 5 C py
130 -4.322644 5 C s 46 -4.056761 2 C pz
Vector 107 Occ=0.000000D+00 E= 4.397278D-01
MO Center= -1.7D-01, 5.2D-01, -3.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -27.705619 6 C s 101 26.119035 4 C s
198 20.488147 8 C s 130 -16.965663 5 C s
131 11.084191 5 C px 97 9.007244 4 C s
162 5.174002 6 C pz 200 5.017939 8 C py
102 4.469789 4 C px 285 4.442978 11 N s
Vector 108 Occ=0.000000D+00 E= 4.496459D-01
MO Center= 2.9D-01, 4.6D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.069240 8 C s 101 -10.688614 4 C s
132 7.196890 5 C py 126 6.325863 5 C s
285 -6.136125 11 N s 161 5.873115 6 C py
200 5.626034 8 C py 194 5.294038 8 C s
227 -5.168277 9 O s 256 -5.122867 10 O s
Vector 109 Occ=0.000000D+00 E= 4.574580D-01
MO Center= -1.6D-01, 5.7D-01, 2.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.307652 4 C s 159 -9.198955 6 C s
198 -8.832837 8 C s 72 -6.462562 3 O s
155 -6.056080 6 C s 161 -5.533372 6 C py
285 5.450509 11 N s 103 -4.982169 4 C py
256 4.411711 10 O s 131 4.318030 5 C px
Vector 110 Occ=0.000000D+00 E= 4.723076D-01
MO Center= -5.8D-02, 7.1D-01, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.321518 2 C s 155 9.452283 6 C s
126 -6.118662 5 C s 14 -5.645842 1 O s
198 -5.216603 8 C s 194 -5.120583 8 C s
39 4.758707 2 C s 72 -4.716660 3 O s
132 -4.598210 5 C py 227 3.998403 9 O s
Vector 111 Occ=0.000000D+00 E= 4.789354D-01
MO Center= -8.0D-01, 6.2D-02, -9.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.322338 8 C s 43 9.551749 2 C s
227 -8.163356 9 O s 39 7.166378 2 C s
14 -6.035840 1 O s 97 5.602178 4 C s
130 -4.917712 5 C s 155 4.662881 6 C s
159 -4.302670 6 C s 285 -4.152559 11 N s
Vector 112 Occ=0.000000D+00 E= 4.842460D-01
MO Center= 2.0D-01, 5.7D-01, -3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.819017 4 C s 43 -11.946389 2 C s
159 -10.343547 6 C s 133 8.503506 5 C pz
344 5.592810 16 H s 126 -5.253046 5 C s
161 -5.171942 6 C py 131 5.027431 5 C px
162 4.325899 6 C pz 97 4.166709 4 C s
Vector 113 Occ=0.000000D+00 E= 5.028432D-01
MO Center= 1.3D-01, -1.2D-01, -5.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.852561 8 C s 130 -15.013535 5 C s
159 -13.559436 6 C s 43 10.398618 2 C s
194 10.097360 8 C s 227 -9.283604 9 O s
161 6.707896 6 C py 200 5.885475 8 C py
256 -5.856841 10 O s 14 -5.524599 1 O s
center of mass
--------------
x = -0.10204784 y = -0.03970280 z = 0.09437481
moments of inertia (a.u.)
------------------
1496.708354882815 526.336042851468 431.911033910051
526.336042851468 1557.889937685644 -323.908568739198
431.911033910051 -323.908568739198 2247.465965873414
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.140816 2.026264 2.026264 -1.911713
1 0 1 0 0.241652 -0.035779 -0.035779 0.313210
1 0 0 1 -1.114971 -2.275462 -2.275462 3.435953
2 2 0 0 -40.645656 -337.464596 -337.464596 634.283536
2 1 1 0 3.902082 135.397656 135.397656 -266.893230
2 1 0 1 5.563452 111.994400 111.994400 -218.425348
2 0 2 0 -54.399673 -312.251625 -312.251625 570.103577
2 0 1 1 -6.933949 -80.211807 -80.211807 153.489664
2 0 0 2 -47.055220 -133.698108 -133.698108 220.340997
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.437730 0.143507 2.704325 -0.000575 -0.000306 0.000200
2 C -2.954257 2.345527 1.530601 0.000155 -0.000479 -0.000367
3 O -3.151039 4.328995 2.626984 0.000284 0.000064 0.000406
4 C -2.104827 2.160475 -1.218388 -0.000220 0.000181 -0.000945
5 C 0.783934 1.952779 -1.485624 0.000404 0.001027 0.000820
6 C 2.082760 -0.183940 0.012077 -0.000658 0.000935 -0.000445
7 H 1.637417 0.032453 2.012873 -0.000161 -0.000522 -0.000155
8 C 1.042459 -2.795742 -0.750208 0.001473 -0.000139 -0.000461
9 O -1.121293 -3.439899 -0.336889 -0.002324 -0.000274 0.000508
10 O 2.687036 -4.290334 -1.906617 -0.001771 -0.001805 -0.000214
11 N 4.837160 -0.147376 -0.388389 0.000525 0.000726 0.001862
12 H -2.966111 -1.285912 1.624345 0.000144 0.000270 0.000250
13 H -2.711209 3.893935 -2.141061 0.000034 0.000140 0.000451
14 H -3.022007 0.571884 -2.147226 0.000269 0.000030 0.000071
15 H 1.644152 3.725936 -0.882058 0.000266 -0.000127 -0.000814
16 H 1.226304 1.709097 -3.488290 -0.000644 -0.000715 0.000116
17 H 4.294328 -3.332757 -1.901536 0.002710 0.000988 -0.000320
18 H 5.811801 -0.151152 1.252222 -0.000051 0.000000 -0.000541
19 H 5.397287 1.368601 -1.407773 0.000142 0.000005 -0.000422
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.10 |
----------------------------------------
| WALL | 0.01 | 11.12 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -551.83480248 -1.4D-04 0.00283 0.00048 0.04631 0.15575 1149.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34501 0.00032
2 Stretch 1 12 0.98034 -0.00032
3 Stretch 2 3 1.20380 0.00023
4 Stretch 2 4 1.52571 0.00043
5 Stretch 4 5 1.53912 -0.00009
6 Stretch 4 13 1.08757 -0.00009
7 Stretch 4 14 1.08805 -0.00018
8 Stretch 5 6 1.54241 -0.00009
9 Stretch 5 15 1.09072 -0.00024
10 Stretch 5 16 1.09295 -0.00017
11 Stretch 6 7 1.09071 -0.00017
12 Stretch 6 8 1.54143 0.00120
13 Stretch 6 11 1.47302 0.00049
14 Stretch 8 9 1.21453 0.00236
15 Stretch 8 10 1.32566 0.00135
16 Stretch 10 17 0.99005 0.00283
17 Stretch 11 18 1.00982 -0.00049
18 Stretch 11 19 1.01114 0.00027
19 Bend 1 2 3 121.08905 -0.00029
20 Bend 1 2 4 116.15039 0.00030
21 Bend 2 1 12 110.53869 -0.00004
22 Bend 2 4 5 112.63142 -0.00013
23 Bend 2 4 13 106.67771 0.00002
24 Bend 2 4 14 110.41938 -0.00000
25 Bend 3 2 4 122.75009 -0.00002
26 Bend 4 5 6 116.59737 -0.00014
27 Bend 4 5 15 109.03681 0.00008
28 Bend 4 5 16 108.07404 -0.00003
29 Bend 5 4 13 108.18112 0.00001
30 Bend 5 4 14 110.26520 0.00004
31 Bend 5 6 7 108.99886 0.00004
32 Bend 5 6 8 111.32723 -0.00000
33 Bend 5 6 11 110.93940 -0.00005
34 Bend 6 5 15 107.10996 0.00006
35 Bend 6 5 16 108.43966 0.00005
36 Bend 6 8 9 122.76701 -0.00051
37 Bend 6 8 10 114.91624 0.00054
38 Bend 6 11 18 112.43730 0.00020
39 Bend 6 11 19 112.16277 0.00008
40 Bend 7 6 8 105.72391 -0.00011
41 Bend 7 6 11 110.61421 -0.00013
42 Bend 8 6 11 109.11843 0.00024
43 Bend 8 10 17 104.91380 0.00062
44 Bend 9 8 10 122.31599 -0.00003
45 Bend 13 4 14 108.49622 0.00007
46 Bend 15 5 16 107.22044 -0.00000
47 Bend 18 11 19 108.08996 -0.00006
48 Torsion 1 2 4 5 -89.99264 -0.00009
49 Torsion 1 2 4 13 151.46573 -0.00005
50 Torsion 1 2 4 14 33.76132 -0.00014
51 Torsion 2 4 5 6 54.10635 -0.00009
52 Torsion 2 4 5 15 -67.28145 -0.00013
53 Torsion 2 4 5 16 176.48458 -0.00015
54 Torsion 3 2 1 12 -172.23575 0.00011
55 Torsion 3 2 4 5 88.84062 -0.00009
56 Torsion 3 2 4 13 -29.70101 -0.00005
57 Torsion 3 2 4 14 -147.40541 -0.00014
58 Torsion 4 2 1 12 6.61840 0.00011
59 Torsion 4 5 6 7 -57.27705 0.00011
60 Torsion 4 5 6 8 58.96179 -0.00000
61 Torsion 4 5 6 11 -179.31201 0.00027
62 Torsion 5 6 8 9 -65.99483 0.00007
63 Torsion 5 6 8 10 113.69296 0.00007
64 Torsion 5 6 11 18 128.24722 -0.00005
65 Torsion 5 6 11 19 6.17798 -0.00019
66 Torsion 6 5 4 13 171.76398 -0.00013
67 Torsion 6 5 4 14 -69.73301 -0.00002
68 Torsion 6 8 10 17 3.35705 -0.00001
69 Torsion 7 6 5 15 65.12130 0.00016
70 Torsion 7 6 5 16 -179.46437 0.00021
71 Torsion 7 6 8 9 52.23374 0.00005
72 Torsion 7 6 8 10 -128.07847 0.00005
73 Torsion 7 6 11 18 7.15940 0.00002
74 Torsion 7 6 11 19 -114.90985 -0.00012
75 Torsion 8 6 5 15 -178.63986 0.00005
76 Torsion 8 6 5 16 -63.22553 0.00010
77 Torsion 8 6 11 18 -108.74273 0.00008
78 Torsion 8 6 11 19 129.18802 -0.00006
79 Torsion 9 8 6 11 171.22691 -0.00004
80 Torsion 9 8 10 17 -176.95359 -0.00002
81 Torsion 10 8 6 11 -9.08530 -0.00004
82 Torsion 11 6 5 15 -56.91365 0.00032
83 Torsion 11 6 5 16 58.50068 0.00037
84 Torsion 13 4 5 15 50.37618 -0.00017
85 Torsion 13 4 5 16 -65.85779 -0.00019
86 Torsion 14 4 5 15 168.87918 -0.00006
87 Torsion 14 4 5 16 52.64522 -0.00008
Restricting large step in mode 1 eval= 1.9D-04 step= 5.8D-01 new= 3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.59497E-06
Largest S eigenvalue : 6.59497E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.59D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1137.8
Time prior to 1st pass: 1137.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8333565940 -1.12D+03 5.04D-04 8.81D-03 1143.4
d= 0,ls=0.0,diis 2 -551.8348518715 -1.50D-03 4.87D-05 1.02D-04 1149.0
d= 0,ls=0.0,diis 3 -551.8348662773 -1.44D-05 2.19D-05 4.96D-05 1154.6
d= 0,ls=0.0,diis 4 -551.8348684985 -2.22D-06 9.13D-06 2.90D-05 1160.2
d= 0,ls=0.0,diis 5 -551.8348709303 -2.43D-06 3.15D-06 2.16D-06 1165.9
d= 0,ls=0.0,diis 6 -551.8348711033 -1.73D-07 1.01D-06 3.07D-07 1171.5
Total DFT energy = -551.834871103322
One electron energy = -1881.672984360756
Coulomb energy = 832.713434610082
Exchange-Corr. energy = -71.873583565380
Nuclear repulsion energy = 568.998262212732
Numeric. integr. density = 78.000070439321
Total iterative time = 33.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020408D+01
MO Center= -1.1D+00, 1.1D+00, -6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565210 4 C s 89 0.452881 4 C s
Vector 11 Occ=2.000000D+00 E=-1.137181D+00
MO Center= 8.5D-01, -1.9D+00, -6.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.410211 10 O s 252 0.252715 10 O s
219 0.246281 9 O s 190 0.226541 8 C s
Vector 12 Occ=2.000000D+00 E=-1.100066D+00
MO Center= -1.7D+00, 8.1D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400414 1 O s 64 0.262326 3 O s
10 0.243822 1 O s 35 0.230514 2 C s
68 0.157375 3 O s
Vector 13 Occ=2.000000D+00 E=-1.054905D+00
MO Center= 2.3D-01, -1.7D+00, -4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.415121 9 O s 248 -0.303472 10 O s
223 0.301165 9 O s 252 -0.192235 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019507D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.401697 3 O s 6 -0.332172 1 O s
68 0.277109 3 O s 10 -0.212191 1 O s
Vector 15 Occ=2.000000D+00 E=-9.475063D-01
MO Center= 2.1D+00, 3.1D-03, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433366 11 N s 151 0.224536 6 C s
281 0.225134 11 N s 273 -0.150673 11 N s
Vector 16 Occ=2.000000D+00 E=-8.250758D-01
MO Center= 1.7D-01, 7.9D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313634 5 C s 93 0.264745 4 C s
277 -0.176034 11 N s
Vector 17 Occ=2.000000D+00 E=-7.429424D-01
MO Center= 3.7D-01, 2.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.295047 6 C s 93 -0.264145 4 C s
277 -0.162643 11 N s 190 0.154777 8 C s
Vector 18 Occ=2.000000D+00 E=-6.729828D-01
MO Center= 1.8D-01, 4.6D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299322 5 C s 190 -0.183104 8 C s
93 -0.174578 4 C s 35 -0.159144 2 C s
Vector 19 Occ=2.000000D+00 E=-6.350742D-01
MO Center= 9.8D-01, -1.6D+00, -6.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.275273 10 O px 190 -0.202051 8 C s
245 0.188291 10 O px 253 0.181128 10 O px
Vector 20 Occ=2.000000D+00 E=-6.110811D-01
MO Center= -1.3D+00, 1.6D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289081 1 O py 35 0.238807 2 C s
4 0.197524 1 O py 12 0.184875 1 O py
Vector 21 Occ=2.000000D+00 E=-5.669808D-01
MO Center= 1.0D+00, -2.5D-01, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.153905 8 C s 154 0.151692 6 C pz
Vector 22 Occ=2.000000D+00 E=-5.511444D-01
MO Center= 1.2D+00, 1.9D-01, -7.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.172831 11 N pz 362 0.158191 18 H s
Vector 23 Occ=2.000000D+00 E=-5.285066D-01
MO Center= 9.8D-01, -1.0D-01, -2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.208177 11 N px 152 0.190121 6 C px
Vector 24 Occ=2.000000D+00 E=-5.104665D-01
MO Center= -2.4D-01, 3.8D-01, -3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164979 2 C s
Vector 25 Occ=2.000000D+00 E=-4.991230D-01
MO Center= 9.4D-02, -3.7D-01, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.181280 9 O px
Vector 26 Occ=2.000000D+00 E=-4.786704D-01
MO Center= 2.2D-01, -1.0D+00, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.184993 8 C px 223 0.179115 9 O s
220 -0.172384 9 O px 251 0.157193 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.631340D-01
MO Center= -4.0D-01, -1.7D-01, -9.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.235587 4 C s 159 -0.181576 6 C s
9 -0.152292 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.567002D-01
MO Center= -7.4D-01, 9.6D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.157671 4 C s 68 0.156582 3 O s
36 0.153158 2 C px
Vector 29 Occ=2.000000D+00 E=-4.475008D-01
MO Center= -5.9D-01, 9.8D-01, 3.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.189372 3 O s 66 0.181761 3 O py
Vector 30 Occ=2.000000D+00 E=-4.218310D-01
MO Center= -2.8D-02, -1.7D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.144662 5 C pz 130 -0.137830 5 C s
251 0.137300 10 O pz 159 -0.131164 6 C s
Vector 31 Occ=2.000000D+00 E=-4.087917D-01
MO Center= -2.5D-01, 1.0D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.204280 6 C s 130 0.177793 5 C s
250 0.174049 10 O py 198 -0.170462 8 C s
Vector 32 Occ=2.000000D+00 E=-3.961867D-01
MO Center= -6.9D-02, 4.0D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.182120 8 C s 159 -0.150232 6 C s
Vector 33 Occ=2.000000D+00 E=-3.885707D-01
MO Center= -2.2D-02, 4.5D-01, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.179683 5 C px 94 -0.162201 4 C px
154 -0.151247 6 C pz
Vector 34 Occ=2.000000D+00 E=-3.644507D-01
MO Center= -1.1D+00, 6.7D-01, 3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.246213 1 O pz 13 0.196904 1 O pz
5 0.170697 1 O pz 10 0.164351 1 O s
Vector 35 Occ=2.000000D+00 E=-3.502559D-01
MO Center= 3.6D-01, -1.9D+00, -5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.309718 4 C s 159 -0.280769 6 C s
222 -0.274858 9 O pz 251 0.260095 10 O pz
226 -0.242408 9 O pz 255 0.237740 10 O pz
218 -0.187712 9 O pz 247 0.177369 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.350062D-01
MO Center= 1.3D+00, -6.4D-01, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.216705 11 N py 283 0.213200 11 N py
221 0.198705 9 O py 225 0.186299 9 O py
280 0.161336 11 N pz 284 0.152680 11 N pz
Vector 37 Occ=2.000000D+00 E=-3.204333D-01
MO Center= -1.6D+00, 1.0D+00, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.281728 3 O px 7 0.267850 1 O px
11 0.256583 1 O px 69 -0.243616 3 O px
61 -0.192584 3 O px 3 0.183745 1 O px
Vector 38 Occ=2.000000D+00 E=-2.964498D-01
MO Center= 6.6D-01, -8.7D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.259126 9 O py 225 0.247105 9 O py
217 0.180090 9 O py 279 -0.180370 11 N py
283 -0.174076 11 N py
Vector 39 Occ=2.000000D+00 E=-2.768947D-01
MO Center= -1.6D+00, 1.9D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.416678 4 C s 67 -0.340768 3 O pz
71 -0.310768 3 O pz 159 -0.261617 6 C s
63 -0.236000 3 O pz 43 -0.195023 2 C s
66 0.159875 3 O py
Vector 40 Occ=0.000000D+00 E=-3.769097D-02
MO Center= 2.3D+00, 2.7D-01, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.400457 6 C s 43 1.138279 2 C s
130 1.070486 5 C s 160 0.767840 6 C px
364 -0.769436 18 H s 374 -0.604867 19 H s
334 -0.601057 15 H s 178 -0.583886 7 H s
281 0.490866 11 N s 155 0.481694 6 C s
Vector 41 Occ=0.000000D+00 E=-3.025576D-02
MO Center= 1.2D+00, -9.9D-01, -3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.755543 6 C s 374 -0.569051 19 H s
101 -0.546165 4 C s 160 0.517248 6 C px
364 -0.495694 18 H s 130 0.461083 5 C s
162 -0.419522 6 C pz 197 -0.399948 8 C pz
178 0.394159 7 H s 131 -0.358713 5 C px
Vector 42 Occ=0.000000D+00 E=-1.499006D-02
MO Center= 6.9D-02, 1.0D+00, -7.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.030676 4 C s 344 -1.543658 16 H s
198 1.173544 8 C s 159 -1.146276 6 C s
314 -1.108338 13 H s 178 0.844556 7 H s
364 0.775409 18 H s 133 -0.683429 5 C pz
161 0.476019 6 C py 162 -0.420315 6 C pz
Vector 43 Occ=0.000000D+00 E=-2.881253D-04
MO Center= 1.3D+00, 5.1D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.974416 8 C s 374 1.634163 19 H s
178 -1.599542 7 H s 130 -1.119302 5 C s
334 1.123586 15 H s 324 -1.036240 14 H s
162 0.879234 6 C pz 161 0.812856 6 C py
133 -0.786192 5 C pz 131 -0.720708 5 C px
Vector 44 Occ=0.000000D+00 E= 5.519981D-03
MO Center= -1.3D+00, 1.0D+00, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.122076 4 C s 198 2.854444 8 C s
159 -1.800034 6 C s 131 1.174776 5 C px
344 -1.136730 16 H s 178 -1.099438 7 H s
314 -0.997883 13 H s 43 0.974497 2 C s
200 0.853784 8 C py 161 0.849182 6 C py
Vector 45 Occ=0.000000D+00 E= 6.810837D-03
MO Center= 1.7D+00, 6.4D-02, -8.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.640558 8 C s 354 -1.885851 17 H s
130 -1.792557 5 C s 159 -1.566493 6 C s
314 1.528201 13 H s 334 1.479449 15 H s
178 1.274617 7 H s 344 -1.213399 16 H s
103 -1.063127 4 C py 161 0.989857 6 C py
Vector 46 Occ=0.000000D+00 E= 2.762694D-02
MO Center= 1.0D+00, 4.7D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.062650 4 C s 159 -4.635617 6 C s
160 2.883950 6 C px 178 2.521436 7 H s
364 -2.095362 18 H s 43 -1.995289 2 C s
334 1.713035 15 H s 132 -1.511854 5 C py
324 -1.445966 14 H s 314 -1.416563 13 H s
Vector 47 Occ=0.000000D+00 E= 3.224344D-02
MO Center= 8.6D-01, 8.4D-02, -1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.928412 8 C s 344 4.409731 16 H s
130 -4.308524 5 C s 159 -3.762470 6 C s
43 2.804013 2 C s 334 -2.536685 15 H s
133 2.158376 5 C pz 354 -2.016869 17 H s
178 1.993697 7 H s 314 -1.827254 13 H s
Vector 48 Occ=0.000000D+00 E= 3.248772D-02
MO Center= -3.1D-01, 4.5D-01, -8.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.048431 6 C s 101 -4.559301 4 C s
314 -3.763920 13 H s 324 3.643339 14 H s
103 3.244734 4 C py 130 2.763469 5 C s
374 2.148373 19 H s 131 -1.654700 5 C px
102 -1.478453 4 C px 344 -1.481560 16 H s
Vector 49 Occ=0.000000D+00 E= 4.441482D-02
MO Center= 4.3D-01, 3.6D-01, 6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.714189 2 C s 101 -4.946009 4 C s
198 4.927192 8 C s 334 4.620611 15 H s
130 -4.308269 5 C s 324 3.673415 14 H s
103 3.228168 4 C py 314 -3.103660 13 H s
161 2.844346 6 C py 178 -2.856338 7 H s
Vector 50 Occ=0.000000D+00 E= 5.272904D-02
MO Center= 2.0D-01, -6.3D-02, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.649130 2 C s 198 -3.361315 8 C s
131 3.245467 5 C px 178 -3.145804 7 H s
334 3.087806 15 H s 132 -2.747946 5 C py
160 -2.684006 6 C px 285 2.587074 11 N s
200 -2.395200 8 C py 324 2.265185 14 H s
Vector 51 Occ=0.000000D+00 E= 6.102219D-02
MO Center= 3.1D-01, 3.9D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.167668 2 C s 285 -4.718361 11 N s
160 3.720148 6 C px 101 -3.411879 4 C s
159 3.277655 6 C s 344 -3.105525 16 H s
131 2.759834 5 C px 364 -2.364431 18 H s
102 2.244218 4 C px 304 -2.220041 12 H s
Vector 52 Occ=0.000000D+00 E= 7.431539D-02
MO Center= 9.5D-01, 1.9D-01, -5.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.490225 11 N s 178 5.146747 7 H s
101 -4.493855 4 C s 160 -4.315795 6 C px
374 3.282737 19 H s 130 -3.145544 5 C s
131 -2.730618 5 C px 162 -2.719848 6 C pz
198 -2.159544 8 C s 200 -1.682528 8 C py
Vector 53 Occ=0.000000D+00 E= 8.093332D-02
MO Center= -5.7D-01, 2.3D-01, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.901437 4 C s 43 -7.085306 2 C s
324 -3.743804 14 H s 130 3.467910 5 C s
314 3.132362 13 H s 103 -3.042815 4 C py
45 2.648657 2 C py 200 -2.504937 8 C py
354 -2.364569 17 H s 104 2.324955 4 C pz
Vector 54 Occ=0.000000D+00 E= 8.442872D-02
MO Center= -1.1D-01, 4.2D-02, 2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.822797 4 C s 159 -8.948347 6 C s
43 -8.658466 2 C s 160 -6.251061 6 C px
285 4.182248 11 N s 131 4.028118 5 C px
46 2.692759 2 C pz 199 2.570965 8 C px
44 -2.458518 2 C px 314 -2.268128 13 H s
Vector 55 Occ=0.000000D+00 E= 8.883275D-02
MO Center= 2.1D-01, 3.5D-01, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.338657 8 C s 43 6.493763 2 C s
161 4.930566 6 C py 104 -4.733950 4 C pz
101 -3.331588 4 C s 130 -3.126622 5 C s
324 -2.958934 14 H s 285 -2.763606 11 N s
160 2.288332 6 C px 199 2.025595 8 C px
Vector 56 Occ=0.000000D+00 E= 9.226525D-02
MO Center= 2.9D-01, -6.2D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.345776 8 C s 159 -8.079752 6 C s
130 -5.910551 5 C s 101 5.838007 4 C s
200 4.184692 8 C py 43 3.090279 2 C s
102 2.306297 4 C px 160 2.112677 6 C px
201 1.820553 8 C pz 72 -1.644745 3 O s
Vector 57 Occ=0.000000D+00 E= 9.837499D-02
MO Center= -2.0D-01, 6.9D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.375536 8 C s 130 -8.675256 5 C s
159 -6.269411 6 C s 43 5.657044 2 C s
161 5.503212 6 C py 200 3.516007 8 C py
46 -3.349742 2 C pz 160 -3.181971 6 C px
101 -2.648717 4 C s 314 -1.941699 13 H s
Vector 58 Occ=0.000000D+00 E= 1.028719D-01
MO Center= 1.7D-01, 1.4D+00, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.963835 4 C s 159 -6.366722 6 C s
131 5.752127 5 C px 198 5.430866 8 C s
334 -4.897221 15 H s 43 3.175003 2 C s
344 -3.186066 16 H s 314 -2.904245 13 H s
103 2.409534 4 C py 102 2.028386 4 C px
Vector 59 Occ=0.000000D+00 E= 1.056630D-01
MO Center= -8.8D-02, -4.2D-01, -3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.645608 4 C s 159 -14.275723 6 C s
198 10.135147 8 C s 130 -8.424330 5 C s
162 7.155301 6 C pz 160 -5.408200 6 C px
131 5.096122 5 C px 285 4.854452 11 N s
43 -4.720087 2 C s 178 -4.425079 7 H s
Vector 60 Occ=0.000000D+00 E= 1.105038D-01
MO Center= 4.7D-01, 7.2D-02, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.876111 6 C s 101 -11.169020 4 C s
43 9.019111 2 C s 130 7.773725 5 C s
178 -7.156894 7 H s 131 -3.731529 5 C px
162 3.324227 6 C pz 133 -2.947833 5 C pz
102 -2.507974 4 C px 304 -2.308597 12 H s
Vector 61 Occ=0.000000D+00 E= 1.188466D-01
MO Center= 7.5D-01, 6.3D-02, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.002520 8 C s 43 -13.139085 2 C s
101 9.353379 4 C s 159 -8.882954 6 C s
161 6.559360 6 C py 104 5.987683 4 C pz
178 4.871607 7 H s 133 -4.842845 5 C pz
130 -4.508355 5 C s 199 4.158152 8 C px
Vector 62 Occ=0.000000D+00 E= 1.291195D-01
MO Center= 2.7D-02, 6.0D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.682967 4 C s 162 7.647495 6 C pz
178 -7.558146 7 H s 131 7.233692 5 C px
159 -6.573419 6 C s 132 -5.185045 5 C py
344 -4.957227 16 H s 133 -4.362100 5 C pz
334 4.261542 15 H s 198 -3.686259 8 C s
Vector 63 Occ=0.000000D+00 E= 1.310358D-01
MO Center= -2.8D-02, 4.0D-01, -7.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.762293 8 C s 159 -15.614897 6 C s
130 -13.887326 5 C s 161 7.515013 6 C py
101 7.108659 4 C s 103 -6.802036 4 C py
314 6.077190 13 H s 200 5.869069 8 C py
132 5.769360 5 C py 334 -5.669414 15 H s
Vector 64 Occ=0.000000D+00 E= 1.350268D-01
MO Center= 2.0D-02, 7.1D-01, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.180662 6 C s 130 7.033010 5 C s
102 -6.777596 4 C px 131 -6.263525 5 C px
101 -5.858634 4 C s 43 -5.453967 2 C s
334 5.156495 15 H s 46 5.060506 2 C pz
285 -5.064362 11 N s 103 5.029738 4 C py
Vector 65 Occ=0.000000D+00 E= 1.378922D-01
MO Center= 6.7D-01, 2.5D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.608931 5 C s 324 -4.375245 14 H s
160 4.196857 6 C px 285 -3.935094 11 N s
159 3.691305 6 C s 43 -3.514658 2 C s
344 -3.518934 16 H s 199 -3.483860 8 C px
162 3.465871 6 C pz 45 2.717924 2 C py
Vector 66 Occ=0.000000D+00 E= 1.417682D-01
MO Center= -4.9D-01, 1.8D-01, -7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.011256 8 C s 161 9.297214 6 C py
324 9.327624 14 H s 133 -6.771790 5 C pz
43 -5.842909 2 C s 344 -5.812224 16 H s
178 -5.469026 7 H s 199 4.514174 8 C px
130 -4.417570 5 C s 162 4.400676 6 C pz
Vector 67 Occ=0.000000D+00 E= 1.438127D-01
MO Center= 3.8D-01, 6.2D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.108744 4 C s 159 -14.410924 6 C s
198 12.195360 8 C s 130 -8.851693 5 C s
160 4.763638 6 C px 162 4.299810 6 C pz
43 -4.097113 2 C s 161 4.111559 6 C py
314 -3.632082 13 H s 199 3.554456 8 C px
Vector 68 Occ=0.000000D+00 E= 1.479134D-01
MO Center= 4.4D-01, -1.9D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.746836 4 C s 43 -21.874126 2 C s
159 -8.749863 6 C s 46 6.606781 2 C pz
104 6.144717 4 C pz 130 5.081725 5 C s
324 -3.357801 14 H s 133 3.313448 5 C pz
160 3.191682 6 C px 354 3.203092 17 H s
Vector 69 Occ=0.000000D+00 E= 1.507221D-01
MO Center= 7.3D-01, 1.5D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.693413 5 C s 159 11.980086 6 C s
198 -11.719087 8 C s 43 -8.708762 2 C s
285 -4.948144 11 N s 131 -4.650020 5 C px
160 3.540945 6 C px 104 3.396488 4 C pz
200 -3.367608 8 C py 46 2.706741 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.587032D-01
MO Center= -3.0D-01, 7.1D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.218731 2 C s 130 -10.030194 5 C s
334 8.065229 15 H s 132 -7.964125 5 C py
102 6.990437 4 C px 101 -6.580598 4 C s
324 6.274194 14 H s 103 5.804097 4 C py
304 -5.660191 12 H s 45 -5.180485 2 C py
Vector 71 Occ=0.000000D+00 E= 1.600012D-01
MO Center= -3.5D-02, 6.4D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.552653 2 C s 198 -14.234204 8 C s
161 -9.606183 6 C py 102 8.853452 4 C px
103 -6.242627 4 C py 104 -6.185314 4 C pz
46 -6.064732 2 C pz 133 6.072679 5 C pz
314 5.752327 13 H s 131 4.598519 5 C px
Vector 72 Occ=0.000000D+00 E= 1.737391D-01
MO Center= 1.5D+00, 3.0D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.812208 8 C s 43 8.174200 2 C s
101 -6.079936 4 C s 130 -4.634832 5 C s
104 -4.318729 4 C pz 364 3.883518 18 H s
132 3.660331 5 C py 178 -3.634692 7 H s
288 -3.473636 11 N pz 314 -3.435958 13 H s
Vector 73 Occ=0.000000D+00 E= 1.840907D-01
MO Center= 1.0D+00, 5.9D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.746894 6 C s 101 -20.809794 4 C s
130 17.548464 5 C s 198 -16.752883 8 C s
131 -12.459809 5 C px 102 -9.304780 4 C px
43 -8.248556 2 C s 178 -5.606486 7 H s
161 -4.129969 6 C py 200 -3.868142 8 C py
Vector 74 Occ=0.000000D+00 E= 1.892853D-01
MO Center= 2.4D-01, 2.7D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.211362 4 C s 159 -26.658372 6 C s
131 16.394285 5 C px 43 -11.388936 2 C s
132 -11.106350 5 C py 285 10.745460 11 N s
102 10.135721 4 C px 162 8.763626 6 C pz
198 -8.576738 8 C s 160 -6.678479 6 C px
Vector 75 Occ=0.000000D+00 E= 1.963927D-01
MO Center= -1.9D-01, 1.9D-01, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.519016 4 C s 159 -20.610760 6 C s
198 19.290947 8 C s 43 -9.364624 2 C s
130 -9.402030 5 C s 162 7.730827 6 C pz
131 6.745580 5 C px 178 -6.660774 7 H s
104 6.269213 4 C pz 160 4.900218 6 C px
Vector 76 Occ=0.000000D+00 E= 2.043291D-01
MO Center= 7.5D-02, -2.1D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.451564 4 C s 198 -17.577472 8 C s
161 -13.399612 6 C py 43 -12.414794 2 C s
130 10.928824 5 C s 131 6.536654 5 C px
133 6.379052 5 C pz 162 4.737718 6 C pz
46 3.777602 2 C pz 200 -2.978218 8 C py
Vector 77 Occ=0.000000D+00 E= 2.121919D-01
MO Center= 1.1D+00, 1.4D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.547147 4 C s 43 -16.924478 2 C s
159 -13.133913 6 C s 162 11.479687 6 C pz
198 11.023523 8 C s 131 8.214848 5 C px
178 -7.286207 7 H s 199 4.963323 8 C px
155 4.660387 6 C s 285 -4.220604 11 N s
Vector 78 Occ=0.000000D+00 E= 2.169076D-01
MO Center= -2.4D-01, 5.1D-01, -4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.880683 8 C s 43 17.752028 2 C s
101 -14.088531 4 C s 130 -12.081374 5 C s
104 -9.745103 4 C pz 132 8.155192 5 C py
133 5.876296 5 C pz 334 -5.881789 15 H s
200 5.608720 8 C py 161 3.928587 6 C py
Vector 79 Occ=0.000000D+00 E= 2.267554D-01
MO Center= 8.2D-02, 4.3D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.653192 8 C s 161 14.511561 6 C py
159 -13.745545 6 C s 101 13.013333 4 C s
43 -12.542829 2 C s 130 -9.377642 5 C s
133 -5.896532 5 C pz 200 5.452972 8 C py
285 -5.215823 11 N s 103 4.895617 4 C py
Vector 80 Occ=0.000000D+00 E= 2.295940D-01
MO Center= -3.0D-01, -7.4D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.899372 4 C s 159 -7.153716 6 C s
131 5.918354 5 C px 161 -5.381025 6 C py
133 4.784238 5 C pz 162 -4.716938 6 C pz
102 4.372711 4 C px 178 4.324473 7 H s
39 -3.682743 2 C s 198 -3.692417 8 C s
Vector 81 Occ=0.000000D+00 E= 2.359532D-01
MO Center= 8.8D-01, -3.9D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.524548 6 C s 130 7.546581 5 C s
198 -6.006573 8 C s 101 -4.521887 4 C s
126 -4.513711 5 C s 103 4.072883 4 C py
102 -3.974913 4 C px 178 -3.573940 7 H s
194 -3.561994 8 C s 97 2.716122 4 C s
Vector 82 Occ=0.000000D+00 E= 2.424022D-01
MO Center= -4.1D-01, 9.9D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.058368 2 C s 130 -20.191360 5 C s
159 -14.978771 6 C s 131 12.336833 5 C px
102 10.945577 4 C px 104 -10.108773 4 C pz
198 9.236983 8 C s 46 -9.124595 2 C pz
14 -5.487618 1 O s 44 5.415242 2 C px
Vector 83 Occ=0.000000D+00 E= 2.520419D-01
MO Center= 1.1D-01, 3.5D-02, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.056607 4 C s 159 -17.599038 6 C s
43 -14.789665 2 C s 285 10.208628 11 N s
103 -7.127755 4 C py 130 -7.046076 5 C s
160 -6.777500 6 C px 178 6.281784 7 H s
132 5.922011 5 C py 334 -5.185296 15 H s
Vector 84 Occ=0.000000D+00 E= 2.657162D-01
MO Center= 9.8D-02, -9.9D-02, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.758970 8 C s 101 11.648414 4 C s
159 -8.022255 6 C s 43 -7.366375 2 C s
162 6.334107 6 C pz 178 -5.907942 7 H s
104 5.198562 4 C pz 155 4.110135 6 C s
161 4.010690 6 C py 285 -3.778963 11 N s
Vector 85 Occ=0.000000D+00 E= 2.709196D-01
MO Center= 1.5D-01, -1.2D+00, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.245746 8 C s 159 -13.597945 6 C s
130 -12.980539 5 C s 200 6.540453 8 C py
101 5.940269 4 C s 132 5.554979 5 C py
126 -4.971347 5 C s 324 -4.807920 14 H s
344 4.206098 16 H s 227 -3.792570 9 O s
Vector 86 Occ=0.000000D+00 E= 2.744548D-01
MO Center= -7.7D-01, 1.8D-02, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.679520 4 C s 159 -29.571880 6 C s
43 -15.007928 2 C s 198 12.281956 8 C s
130 -12.189750 5 C s 131 8.268078 5 C px
285 7.849262 11 N s 132 -6.874170 5 C py
102 6.528052 4 C px 103 6.222760 4 C py
Vector 87 Occ=0.000000D+00 E= 2.780648D-01
MO Center= 4.5D-01, -4.2D-01, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.909625 6 C s 198 -22.425524 8 C s
101 -21.655829 4 C s 285 -17.798070 11 N s
130 16.766309 5 C s 160 12.857660 6 C px
43 12.748421 2 C s 162 -10.822516 6 C pz
199 -8.453634 8 C px 161 -7.837827 6 C py
Vector 88 Occ=0.000000D+00 E= 2.806637D-01
MO Center= 4.4D-01, -1.1D+00, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.177383 4 C s 159 -24.708101 6 C s
198 16.179399 8 C s 130 -11.285959 5 C s
43 -10.255307 2 C s 162 8.831534 6 C pz
200 6.691410 8 C py 131 6.428779 5 C px
161 5.149652 6 C py 178 -4.264464 7 H s
Vector 89 Occ=0.000000D+00 E= 2.867306D-01
MO Center= 5.7D-02, 5.9D-02, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.777411 8 C s 130 -6.337875 5 C s
103 -6.148676 4 C py 159 -6.056164 6 C s
43 4.604634 2 C s 161 4.434459 6 C py
131 -4.038478 5 C px 126 -3.974520 5 C s
285 3.753857 11 N s 314 3.581580 13 H s
Vector 90 Occ=0.000000D+00 E= 2.927947D-01
MO Center= -9.9D-01, -1.1D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.750296 4 C s 159 -19.898267 6 C s
198 16.288937 8 C s 43 -12.455932 2 C s
130 -11.081762 5 C s 160 9.218894 6 C px
161 5.794667 6 C py 200 4.855372 8 C py
104 3.912613 4 C pz 304 2.947252 12 H s
Vector 91 Occ=0.000000D+00 E= 2.954278D-01
MO Center= 3.7D-02, -1.7D+00, -8.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.615427 4 C s 159 -8.917169 6 C s
162 8.342531 6 C pz 285 7.633607 11 N s
43 -6.198840 2 C s 201 -4.060588 8 C pz
178 -3.290017 7 H s 130 -3.156011 5 C s
324 -3.151116 14 H s 160 -3.110643 6 C px
Vector 92 Occ=0.000000D+00 E= 3.046447D-01
MO Center= -6.7D-01, 6.8D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.029002 4 C s 43 -31.159181 2 C s
159 -24.912060 6 C s 198 15.371787 8 C s
104 8.512992 4 C pz 46 7.391457 2 C pz
162 6.365704 6 C pz 131 4.330361 5 C px
161 4.284531 6 C py 103 -4.244818 4 C py
Vector 93 Occ=0.000000D+00 E= 3.129910D-01
MO Center= -6.4D-01, 4.4D-01, 6.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.056547 8 C s 161 10.400095 6 C py
159 -9.530970 6 C s 160 -9.534168 6 C px
130 -8.947714 5 C s 43 -7.827157 2 C s
103 7.706858 4 C py 285 6.530992 11 N s
39 5.188173 2 C s 314 -4.712904 13 H s
Vector 94 Occ=0.000000D+00 E= 3.193794D-01
MO Center= -9.8D-01, -2.2D-02, 5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.586183 4 C s 159 -15.369468 6 C s
102 7.401931 4 C px 162 7.256957 6 C pz
198 6.185610 8 C s 131 6.144742 5 C px
103 -4.289859 4 C py 130 -4.173265 5 C s
314 3.649208 13 H s 199 3.343261 8 C px
Vector 95 Occ=0.000000D+00 E= 3.224337D-01
MO Center= -6.3D-01, -3.7D-01, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.089101 8 C s 160 11.036001 6 C px
101 8.915911 4 C s 159 -8.042177 6 C s
285 -7.129674 11 N s 256 -6.311900 10 O s
130 -5.650495 5 C s 161 4.830784 6 C py
103 4.237888 4 C py 303 -3.792539 12 H s
Vector 96 Occ=0.000000D+00 E= 3.336618D-01
MO Center= -1.3D+00, 9.5D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.355096 4 C s 178 7.835223 7 H s
159 -7.117141 6 C s 162 -6.456066 6 C pz
46 -4.798533 2 C pz 334 -3.731692 15 H s
103 -3.495302 4 C py 102 3.471413 4 C px
45 2.639912 2 C py 256 -2.613975 10 O s
Vector 97 Occ=0.000000D+00 E= 3.411269D-01
MO Center= -4.7D-01, 6.6D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 17.674444 11 N s 43 15.415046 2 C s
160 -8.930917 6 C px 130 -7.522724 5 C s
131 7.172995 5 C px 72 -5.317646 3 O s
303 4.883965 12 H s 102 4.601257 4 C px
104 -4.605323 4 C pz 103 4.171887 4 C py
Vector 98 Occ=0.000000D+00 E= 3.534162D-01
MO Center= -1.5D-01, 4.8D-02, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.841356 2 C s 130 -13.852393 5 C s
159 -13.740614 6 C s 102 6.060683 4 C px
198 5.650189 8 C s 162 5.329189 6 C pz
131 5.281324 5 C px 72 -4.475444 3 O s
324 3.481182 14 H s 343 3.398469 16 H s
Vector 99 Occ=0.000000D+00 E= 3.638341D-01
MO Center= -2.1D-02, 4.8D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.503854 5 C s 101 26.468384 4 C s
198 -25.239933 8 C s 43 -24.078702 2 C s
159 16.472736 6 C s 161 -8.255396 6 C py
132 -7.912972 5 C py 178 -7.630163 7 H s
104 7.156924 4 C pz 46 6.986728 2 C pz
Vector 100 Occ=0.000000D+00 E= 3.687796D-01
MO Center= -2.8D-01, 1.6D-01, 6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.593101 4 C s 159 -13.781913 6 C s
285 8.421262 11 N s 14 -7.444701 1 O s
130 -6.270977 5 C s 103 -6.097089 4 C py
102 5.294859 4 C px 314 4.928499 13 H s
131 3.962551 5 C px 160 3.896799 6 C px
Vector 101 Occ=0.000000D+00 E= 3.787668D-01
MO Center= -5.4D-01, 5.1D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.613276 8 C s 101 -9.695106 4 C s
161 8.320040 6 C py 103 6.670363 4 C py
285 -6.173994 11 N s 43 -5.264452 2 C s
130 -5.082906 5 C s 133 -4.334714 5 C pz
132 -4.061936 5 C py 200 4.081493 8 C py
Vector 102 Occ=0.000000D+00 E= 3.837631D-01
MO Center= 2.2D-01, -8.3D-01, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.831066 4 C s 159 -17.961519 6 C s
256 15.154772 10 O s 285 10.006711 11 N s
162 9.754856 6 C pz 198 -9.527586 8 C s
132 -8.758398 5 C py 43 -7.604451 2 C s
353 -7.526006 17 H s 131 7.051043 5 C px
Vector 103 Occ=0.000000D+00 E= 3.929073D-01
MO Center= 9.2D-02, -5.7D-02, 5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.082537 4 C s 159 -30.729319 6 C s
43 -16.509910 2 C s 285 12.961372 11 N s
131 12.310960 5 C px 198 -9.326037 8 C s
102 9.123559 4 C px 130 -7.898612 5 C s
14 6.705516 1 O s 39 -6.170159 2 C s
Vector 104 Occ=0.000000D+00 E= 3.955147D-01
MO Center= -4.0D-01, -3.9D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.317368 6 C s 101 17.693428 4 C s
43 14.610021 2 C s 285 12.196260 11 N s
14 -10.931373 1 O s 131 10.232160 5 C px
102 10.022780 4 C px 130 -9.669389 5 C s
198 -5.701726 8 C s 160 -5.167444 6 C px
Vector 105 Occ=0.000000D+00 E= 4.181945D-01
MO Center= -6.1D-02, -4.0D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.060173 2 C s 285 -13.528856 11 N s
101 -13.454944 4 C s 14 -11.745552 1 O s
160 8.195381 6 C px 303 6.744998 12 H s
199 -5.932744 8 C px 130 -5.368047 5 C s
256 5.156813 10 O s 104 -5.116267 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.257619D-01
MO Center= -4.1D-01, 2.4D-01, 2.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.868996 2 C s 103 7.740725 4 C py
39 7.343634 2 C s 14 -5.435053 1 O s
72 -5.395117 3 O s 130 -5.290703 5 C s
227 5.251020 9 O s 314 -5.157503 13 H s
132 -4.826257 5 C py 46 -4.008653 2 C pz
Vector 107 Occ=0.000000D+00 E= 4.398173D-01
MO Center= -1.2D-01, 4.9D-01, -3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.806295 6 C s 101 -24.509825 4 C s
198 -22.553310 8 C s 130 17.705859 5 C s
131 -10.427484 5 C px 97 -9.373207 4 C s
200 -5.490286 8 C py 162 -4.681447 6 C pz
161 -4.308270 6 C py 102 -4.070589 4 C px
Vector 108 Occ=0.000000D+00 E= 4.497931D-01
MO Center= 4.2D-01, 4.2D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.961005 8 C s 101 -9.194816 4 C s
132 7.008505 5 C py 126 6.183224 5 C s
161 6.084606 6 C py 285 -5.859179 11 N s
200 5.793913 8 C py 194 5.484818 8 C s
256 -5.473897 10 O s 227 -5.075653 9 O s
Vector 109 Occ=0.000000D+00 E= 4.569424D-01
MO Center= -3.4D-01, 6.4D-01, 2.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.995530 4 C s 159 -7.511291 6 C s
72 -6.890991 3 O s 198 -6.784672 8 C s
155 -5.800637 6 C s 103 -5.239853 4 C py
43 4.937590 2 C s 161 -4.606752 6 C py
39 4.334326 2 C s 285 4.125715 11 N s
Vector 110 Occ=0.000000D+00 E= 4.726695D-01
MO Center= -6.2D-02, 7.2D-01, -3.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.391243 2 C s 155 9.597173 6 C s
14 -5.688831 1 O s 194 -5.634387 8 C s
126 -5.564188 5 C s 198 -5.075834 8 C s
132 -4.939353 5 C py 39 4.699490 2 C s
72 -4.479861 3 O s 227 4.114896 9 O s
Vector 111 Occ=0.000000D+00 E= 4.790882D-01
MO Center= -7.7D-01, 1.2D-01, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.555122 8 C s 43 9.293928 2 C s
227 -8.178347 9 O s 39 6.954879 2 C s
14 -6.077169 1 O s 97 5.988051 4 C s
159 -5.510110 6 C s 130 -5.022727 5 C s
155 4.961630 6 C s 285 -4.199433 11 N s
Vector 112 Occ=0.000000D+00 E= 4.843502D-01
MO Center= 2.2D-01, 4.4D-01, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.436948 4 C s 43 -12.125463 2 C s
159 -9.892801 6 C s 133 8.219981 5 C pz
344 5.482759 16 H s 126 -5.311200 5 C s
161 -5.114314 6 C py 131 4.828967 5 C px
162 4.488303 6 C pz 103 -4.189880 4 C py
Vector 113 Occ=0.000000D+00 E= 5.029460D-01
MO Center= 8.6D-02, -1.4D-01, -5.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.249912 8 C s 130 -14.486946 5 C s
159 -12.512345 6 C s 194 9.955821 8 C s
43 9.444174 2 C s 227 -9.421863 9 O s
161 7.291105 6 C py 200 5.971182 8 C py
256 -5.820968 10 O s 14 -5.111375 1 O s
center of mass
--------------
x = -0.10228046 y = -0.03390940 z = 0.09278763
moments of inertia (a.u.)
------------------
1495.510680740280 527.069285883128 433.024576496002
527.069285883128 1557.902090838669 -322.675748835292
433.024576496002 -322.675748835292 2244.347292728968
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.142924 2.035860 2.035860 -1.928797
1 0 1 0 0.224261 -0.243776 -0.243776 0.711814
1 0 0 1 -1.101207 -2.213814 -2.213814 3.326422
2 2 0 0 -40.657989 -337.180903 -337.180903 633.703818
2 1 1 0 3.910232 135.579301 135.579301 -267.248370
2 1 0 1 5.662832 112.288206 112.288206 -218.913581
2 0 2 0 -54.406294 -311.582703 -311.582703 568.759113
2 0 1 1 -6.918204 -79.942605 -79.942605 152.967007
2 0 0 2 -47.064304 -134.002150 -134.002150 220.939996
Line search:
step= 1.00 grad=-9.4D-05 hess= 2.5D-05 energy= -551.834871 mode=downhill
new step= 1.86 predicted energy= -551.834890
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.81487098 0.09345386 1.44024146
2 C 6.0000 -1.56587485 1.25020164 0.80100804
3 O 8.0000 -1.68255275 2.30906160 1.36024152
4 C 6.0000 -1.11137007 1.12843357 -0.64959321
5 C 6.0000 0.41751880 1.02486096 -0.79001881
6 C 6.0000 1.10494713 -0.09523009 0.01706310
7 H 1.0000 0.86084309 0.02684009 1.07360299
8 C 6.0000 0.55472714 -1.47371670 -0.38778814
9 O 8.0000 -0.57415825 -1.83246722 -0.12850822
10 O 8.0000 1.40540571 -2.23580339 -1.05785161
11 N 7.0000 2.55958669 -0.07456813 -0.20210202
12 H 1.0000 -1.55466436 -0.67374204 0.88681227
13 H 1.0000 -1.43694516 2.03549471 -1.15486610
14 H 1.0000 -1.59466264 0.27863332 -1.12899233
15 H 1.0000 0.87013875 1.96882515 -0.48020197
16 H 1.0000 0.65316677 0.88562549 -1.84885491
17 H 1.0000 2.24280084 -1.71738426 -1.07327421
18 H 1.0000 3.07948152 -0.17244297 0.65874127
19 H 1.0000 2.86564236 0.76971082 -0.66451784
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 569.2226954305
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.9403957296 1.0598310822 3.2328412703
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.55258E-06
Largest S eigenvalue : 6.55258E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.55D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1171.7
Time prior to 1st pass: 1171.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8337667556 -1.12D+03 4.35D-04 6.53D-03 1177.3
d= 0,ls=0.0,diis 2 -551.8348731768 -1.11D-03 4.24D-05 7.65D-05 1182.9
d= 0,ls=0.0,diis 3 -551.8348836366 -1.05D-05 1.89D-05 3.94D-05 1188.5
d= 0,ls=0.0,diis 4 -551.8348854573 -1.82D-06 7.90D-06 2.26D-05 1194.2
d= 0,ls=0.0,diis 5 -551.8348873424 -1.89D-06 2.87D-06 1.74D-06 1199.8
d= 0,ls=0.0,diis 6 -551.8348874859 -1.44D-07 8.84D-07 2.14D-07 1205.4
Total DFT energy = -551.834887485924
One electron energy = -1882.107953221390
Coulomb energy = 832.926982358043
Exchange-Corr. energy = -71.876612053110
Nuclear repulsion energy = 569.222695430533
Numeric. integr. density = 78.000064496032
Total iterative time = 33.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020421D+01
MO Center= -1.1D+00, 1.1D+00, -6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565210 4 C s 89 0.452880 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138113D+00
MO Center= 8.6D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.410776 10 O s 252 0.252791 10 O s
219 0.245194 9 O s 190 0.226692 8 C s
Vector 12 Occ=2.000000D+00 E=-1.100095D+00
MO Center= -1.7D+00, 8.2D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.399832 1 O s 64 0.263045 3 O s
10 0.243481 1 O s 35 0.230647 2 C s
68 0.157878 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055665D+00
MO Center= 2.3D-01, -1.7D+00, -4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.415624 9 O s 223 0.301500 9 O s
248 -0.302209 10 O s 252 -0.191690 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019670D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.401264 3 O s 6 -0.332913 1 O s
68 0.277043 3 O s 10 -0.212828 1 O s
Vector 15 Occ=2.000000D+00 E=-9.476966D-01
MO Center= 2.1D+00, 1.1D-03, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433306 11 N s 151 0.224683 6 C s
281 0.225137 11 N s 273 -0.150647 11 N s
Vector 16 Occ=2.000000D+00 E=-8.252886D-01
MO Center= 1.7D-01, 7.8D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313488 5 C s 93 0.264453 4 C s
277 -0.176148 11 N s
Vector 17 Occ=2.000000D+00 E=-7.430542D-01
MO Center= 3.6D-01, 2.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294124 6 C s 93 -0.264849 4 C s
277 -0.162467 11 N s 190 0.154806 8 C s
Vector 18 Occ=2.000000D+00 E=-6.730581D-01
MO Center= 1.9D-01, 4.6D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299246 5 C s 190 -0.184027 8 C s
93 -0.173673 4 C s 35 -0.158849 2 C s
Vector 19 Occ=2.000000D+00 E=-6.355266D-01
MO Center= 9.9D-01, -1.6D+00, -6.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.274362 10 O px 190 -0.200979 8 C s
245 0.187722 10 O px 253 0.180280 10 O px
Vector 20 Occ=2.000000D+00 E=-6.112960D-01
MO Center= -1.3D+00, 1.7D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289188 1 O py 35 0.238608 2 C s
4 0.197595 1 O py 12 0.184814 1 O py
Vector 21 Occ=2.000000D+00 E=-5.663000D-01
MO Center= 9.2D-01, -2.5D-01, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157615 8 C s
Vector 22 Occ=2.000000D+00 E=-5.518780D-01
MO Center= 1.3D+00, 1.9D-01, -6.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.176216 11 N pz 362 0.163461 18 H s
Vector 23 Occ=2.000000D+00 E=-5.288534D-01
MO Center= 1.0D+00, -1.2D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.208922 11 N px 152 0.190675 6 C px
Vector 24 Occ=2.000000D+00 E=-5.110490D-01
MO Center= -2.8D-01, 4.0D-01, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.169652 2 C s
Vector 25 Occ=2.000000D+00 E=-4.996694D-01
MO Center= 1.0D-01, -3.8D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.181841 9 O px
Vector 26 Occ=2.000000D+00 E=-4.786338D-01
MO Center= 2.2D-01, -1.0D+00, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.187765 8 C px 223 0.180498 9 O s
220 -0.172315 9 O px 251 0.157700 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.632132D-01
MO Center= -4.3D-01, -1.4D-01, -7.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.237352 4 C s 159 -0.185342 6 C s
9 -0.152093 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.567133D-01
MO Center= -7.2D-01, 9.5D-01, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.169470 4 C s 36 0.156133 2 C px
68 0.152935 3 O s
Vector 29 Occ=2.000000D+00 E=-4.475542D-01
MO Center= -5.9D-01, 9.7D-01, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.189395 3 O s 66 0.182176 3 O py
Vector 30 Occ=2.000000D+00 E=-4.223274D-01
MO Center= -3.0D-02, -1.5D-01, -2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.146385 5 C pz 130 -0.142910 5 C s
159 -0.140713 6 C s 251 0.135968 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.091781D-01
MO Center= -2.4D-01, 8.5D-02, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.210064 6 C s 130 0.179075 5 C s
250 0.176058 10 O py 198 -0.172880 8 C s
Vector 32 Occ=2.000000D+00 E=-3.962217D-01
MO Center= -5.2D-02, 3.9D-01, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.186237 8 C s 159 -0.151102 6 C s
Vector 33 Occ=2.000000D+00 E=-3.883536D-01
MO Center= -6.2D-02, 4.8D-01, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.185379 5 C px 94 -0.168419 4 C px
Vector 34 Occ=2.000000D+00 E=-3.643198D-01
MO Center= -1.1D+00, 6.7D-01, 3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.246129 1 O pz 13 0.196923 1 O pz
5 0.170636 1 O pz 10 0.164615 1 O s
Vector 35 Occ=2.000000D+00 E=-3.505266D-01
MO Center= 3.6D-01, -1.9D+00, -5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.326257 4 C s 159 -0.302796 6 C s
222 -0.270962 9 O pz 251 0.256342 10 O pz
226 -0.239095 9 O pz 255 0.234484 10 O pz
218 -0.185062 9 O pz 247 0.174781 10 O pz
130 -0.155606 5 C s
Vector 36 Occ=2.000000D+00 E=-3.347739D-01
MO Center= 1.3D+00, -6.5D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.208897 11 N py 283 0.205996 11 N py
221 0.197434 9 O py 225 0.185043 9 O py
280 0.173266 11 N pz 284 0.163894 11 N pz
Vector 37 Occ=2.000000D+00 E=-3.205450D-01
MO Center= -1.6D+00, 1.0D+00, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.281433 3 O px 7 0.266732 1 O px
11 0.255575 1 O px 69 -0.243257 3 O px
61 -0.192385 3 O px 3 0.182977 1 O px
Vector 38 Occ=2.000000D+00 E=-2.967841D-01
MO Center= 6.6D-01, -8.6D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.256895 9 O py 225 0.244885 9 O py
217 0.178513 9 O py 279 -0.175648 11 N py
283 -0.169122 11 N py
Vector 39 Occ=2.000000D+00 E=-2.769974D-01
MO Center= -1.6D+00, 1.9D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.416512 4 C s 67 -0.341806 3 O pz
71 -0.311612 3 O pz 159 -0.262191 6 C s
63 -0.236717 3 O pz 43 -0.193159 2 C s
66 0.157139 3 O py
Vector 40 Occ=0.000000D+00 E=-3.727164D-02
MO Center= 2.4D+00, 3.1D-01, -6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.447446 6 C s 43 1.160178 2 C s
130 1.101959 5 C s 160 0.787035 6 C px
364 -0.789676 18 H s 374 -0.630777 19 H s
334 -0.608907 15 H s 178 -0.570752 7 H s
281 0.499717 11 N s 155 0.490078 6 C s
Vector 41 Occ=0.000000D+00 E=-3.056341D-02
MO Center= 1.1D+00, -1.0D+00, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.648927 6 C s 374 -0.528268 19 H s
101 -0.492800 4 C s 364 -0.466767 18 H s
160 0.444640 6 C px 178 0.408636 7 H s
162 -0.406256 6 C pz 197 -0.400742 8 C pz
130 0.391995 5 C s 131 -0.346878 5 C px
Vector 42 Occ=0.000000D+00 E=-1.497963D-02
MO Center= 4.4D-02, 1.0D+00, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.984309 4 C s 344 -1.539548 16 H s
198 1.244774 8 C s 159 -1.144883 6 C s
314 -1.116479 13 H s 178 0.850356 7 H s
364 0.771817 18 H s 133 -0.687429 5 C pz
161 0.504626 6 C py 162 -0.432827 6 C pz
Vector 43 Occ=0.000000D+00 E=-3.350913D-04
MO Center= 1.3D+00, 5.3D-01, -9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.879479 8 C s 374 1.631604 19 H s
178 -1.579830 7 H s 334 1.139090 15 H s
130 -1.090466 5 C s 324 -1.029651 14 H s
162 0.872868 6 C pz 133 -0.778093 5 C pz
161 0.765633 6 C py 131 -0.715313 5 C px
Vector 44 Occ=0.000000D+00 E= 5.578840D-03
MO Center= -1.3D+00, 1.0D+00, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.080668 4 C s 198 2.986409 8 C s
159 -1.866843 6 C s 131 1.151032 5 C px
344 -1.141145 16 H s 178 -1.082301 7 H s
314 -0.982524 13 H s 43 0.962230 2 C s
161 0.897236 6 C py 200 0.883174 8 C py
Vector 45 Occ=0.000000D+00 E= 7.008916D-03
MO Center= 1.7D+00, 6.0D-02, -8.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.510205 8 C s 354 -1.906363 17 H s
130 -1.639348 5 C s 314 1.516237 13 H s
334 1.437511 15 H s 178 1.417425 7 H s
159 -1.358970 6 C s 344 -1.192682 16 H s
103 -1.040404 4 C py 199 0.955359 8 C px
Vector 46 Occ=0.000000D+00 E= 2.757259D-02
MO Center= 1.1D+00, 4.6D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.864148 4 C s 159 -4.384208 6 C s
160 2.865197 6 C px 178 2.464809 7 H s
364 -2.119224 18 H s 43 -1.904094 2 C s
334 1.740169 15 H s 132 -1.567720 5 C py
314 -1.514202 13 H s 324 -1.331621 14 H s
Vector 47 Occ=0.000000D+00 E= 3.221300D-02
MO Center= -3.6D-01, 3.3D-01, -7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.385942 6 C s 101 -4.551744 4 C s
130 4.269983 5 C s 324 3.311063 14 H s
344 -3.107183 16 H s 198 -2.946502 8 C s
103 2.769760 4 C py 314 -2.735525 13 H s
374 2.141773 19 H s 43 -2.085322 2 C s
Vector 48 Occ=0.000000D+00 E= 3.278214D-02
MO Center= 8.8D-01, 2.4D-01, -1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.157415 8 C s 344 3.514188 16 H s
314 -3.217949 13 H s 130 -2.852834 5 C s
354 -2.297794 17 H s 334 -2.241893 15 H s
101 -2.174937 4 C s 43 2.141471 2 C s
103 1.906385 4 C py 178 1.802243 7 H s
Vector 49 Occ=0.000000D+00 E= 4.471376D-02
MO Center= 4.0D-01, 2.7D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.822541 2 C s 198 5.205922 8 C s
101 -5.084018 4 C s 334 4.444667 15 H s
130 -4.421179 5 C s 324 3.549735 14 H s
103 3.032615 4 C py 161 2.950307 6 C py
314 -2.841714 13 H s 178 -2.601596 7 H s
Vector 50 Occ=0.000000D+00 E= 5.253257D-02
MO Center= 2.1D-01, -4.6D-02, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.917118 2 C s 178 -3.335678 7 H s
334 3.328950 15 H s 131 3.239617 5 C px
132 -2.903346 5 C py 198 -2.826822 8 C s
160 -2.576447 6 C px 324 2.504260 14 H s
285 2.446948 11 N s 103 2.378594 4 C py
Vector 51 Occ=0.000000D+00 E= 6.111181D-02
MO Center= 3.4D-01, 4.4D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.867702 2 C s 285 -4.706041 11 N s
160 3.690234 6 C px 159 3.245666 6 C s
101 -3.152376 4 C s 344 -2.892115 16 H s
131 2.749064 5 C px 364 -2.453854 18 H s
314 2.326923 13 H s 102 2.205819 4 C px
Vector 52 Occ=0.000000D+00 E= 7.399284D-02
MO Center= 9.5D-01, 1.7D-01, -5.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.495745 11 N s 178 5.099799 7 H s
101 -4.440212 4 C s 160 -4.228077 6 C px
374 3.228805 19 H s 130 -2.934727 5 C s
131 -2.778330 5 C px 162 -2.724419 6 C pz
198 -2.404263 8 C s 200 -1.800180 8 C py
Vector 53 Occ=0.000000D+00 E= 8.132980D-02
MO Center= -6.4D-01, 3.4D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.842841 4 C s 43 -7.681163 2 C s
324 -3.576034 14 H s 130 3.503863 5 C s
103 -2.964413 4 C py 314 2.845553 13 H s
45 2.798313 2 C py 200 -2.491456 8 C py
104 2.413815 4 C pz 354 -2.397542 17 H s
Vector 54 Occ=0.000000D+00 E= 8.449813D-02
MO Center= -6.8D-02, -4.2D-02, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.078699 4 C s 159 -9.078352 6 C s
43 -8.113872 2 C s 160 -6.263587 6 C px
285 4.140458 11 N s 131 3.823366 5 C px
199 2.580969 8 C px 46 2.549353 2 C pz
314 -2.515011 13 H s 324 2.375905 14 H s
Vector 55 Occ=0.000000D+00 E= 8.855063D-02
MO Center= 1.9D-01, 3.1D-01, -5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.146216 8 C s 43 6.760387 2 C s
161 5.145095 6 C py 104 -4.820688 4 C pz
130 -3.562059 5 C s 101 -3.348058 4 C s
324 -2.919525 14 H s 285 -2.833767 11 N s
160 2.269488 6 C px 200 2.273844 8 C py
Vector 56 Occ=0.000000D+00 E= 9.248273D-02
MO Center= 2.8D-01, -6.4D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.517032 8 C s 159 -8.305003 6 C s
130 -6.107536 5 C s 101 5.759212 4 C s
200 4.270610 8 C py 43 3.072740 2 C s
102 2.252902 4 C px 160 1.880672 6 C px
201 1.845710 8 C pz 227 -1.636130 9 O s
Vector 57 Occ=0.000000D+00 E= 9.841976D-02
MO Center= -2.2D-01, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.137458 8 C s 130 -8.391984 5 C s
159 -5.934201 6 C s 43 5.555092 2 C s
161 5.495374 6 C py 200 3.399383 8 C py
46 -3.347152 2 C pz 101 -3.052435 4 C s
160 -3.032823 6 C px 314 -1.943639 13 H s
Vector 58 Occ=0.000000D+00 E= 1.029653D-01
MO Center= 1.4D-01, 1.3D+00, -6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.502851 4 C s 159 -6.994935 6 C s
198 6.010386 8 C s 131 5.894478 5 C px
334 -4.854282 15 H s 344 -3.120528 16 H s
314 -2.880207 13 H s 43 2.779956 2 C s
103 2.444496 4 C py 102 2.115944 4 C px
Vector 59 Occ=0.000000D+00 E= 1.056465D-01
MO Center= -1.8D-02, -3.7D-01, -6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.145002 6 C s 101 14.039311 4 C s
198 10.097137 8 C s 130 -8.521540 5 C s
162 7.372042 6 C pz 160 -5.497666 6 C px
285 4.886860 11 N s 131 4.840730 5 C px
178 -4.703627 7 H s 43 -4.601549 2 C s
Vector 60 Occ=0.000000D+00 E= 1.104804D-01
MO Center= 4.9D-01, 7.1D-02, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.762093 6 C s 101 -11.093016 4 C s
43 9.360670 2 C s 130 7.603211 5 C s
178 -7.249517 7 H s 131 -3.598467 5 C px
162 3.411408 6 C pz 133 -2.952388 5 C pz
102 -2.455772 4 C px 198 -2.286628 8 C s
Vector 61 Occ=0.000000D+00 E= 1.187642D-01
MO Center= 7.2D-01, 8.9D-02, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.714293 8 C s 43 -13.153884 2 C s
101 9.151367 4 C s 159 -8.654526 6 C s
161 6.358891 6 C py 104 6.051383 4 C pz
178 4.886508 7 H s 133 -4.786293 5 C pz
130 -4.210758 5 C s 199 4.099889 8 C px
Vector 62 Occ=0.000000D+00 E= 1.293798D-01
MO Center= -2.2D-02, 6.6D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.551314 4 C s 162 7.462010 6 C pz
178 -7.402958 7 H s 131 7.111609 5 C px
159 -5.940802 6 C s 132 -5.427915 5 C py
344 -5.131949 16 H s 198 -4.637366 8 C s
334 4.514472 15 H s 133 -4.263704 5 C pz
Vector 63 Occ=0.000000D+00 E= 1.311783D-01
MO Center= -5.6D-02, 4.9D-01, -7.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.098657 8 C s 159 -16.642292 6 C s
130 -14.173797 5 C s 101 8.128669 4 C s
161 7.688128 6 C py 103 -6.920235 4 C py
314 6.334721 13 H s 200 5.896334 8 C py
334 -5.685255 15 H s 132 5.647480 5 C py
Vector 64 Occ=0.000000D+00 E= 1.349173D-01
MO Center= 9.3D-02, 6.5D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.967682 6 C s 102 -6.825434 4 C px
130 6.642735 5 C s 131 -6.635403 5 C px
101 -6.030772 4 C s 43 -5.674342 2 C s
285 -5.134273 11 N s 46 5.108522 2 C pz
334 4.913869 15 H s 103 4.808708 4 C py
Vector 65 Occ=0.000000D+00 E= 1.378217D-01
MO Center= 5.8D-01, 2.3D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 -4.744521 14 H s 160 4.410393 6 C px
130 3.935967 5 C s 285 -3.693714 11 N s
199 -3.647102 8 C px 162 3.441917 6 C pz
344 -3.249287 16 H s 101 3.103060 4 C s
103 -2.937958 4 C py 159 2.895086 6 C s
Vector 66 Occ=0.000000D+00 E= 1.417785D-01
MO Center= -4.5D-01, 1.9D-01, -7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.369272 8 C s 161 9.487549 6 C py
324 9.506033 14 H s 133 -7.042494 5 C pz
344 -5.788058 16 H s 43 -5.737541 2 C s
178 -5.757873 7 H s 162 4.905634 6 C pz
130 -4.645432 5 C s 199 4.659414 8 C px
Vector 67 Occ=0.000000D+00 E= 1.438210D-01
MO Center= 3.1D-01, 6.3D-01, -6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.639718 4 C s 159 -14.336496 6 C s
198 10.347831 8 C s 130 -8.281797 5 C s
160 5.038303 6 C px 162 3.756826 6 C pz
314 -3.695806 13 H s 43 -3.332625 2 C s
199 3.031337 8 C px 161 2.735914 6 C py
Vector 68 Occ=0.000000D+00 E= 1.482534D-01
MO Center= 4.3D-01, -1.4D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.560202 4 C s 43 -22.392409 2 C s
159 -7.866577 6 C s 46 6.785482 2 C pz
104 6.400030 4 C pz 130 5.935013 5 C s
354 3.200063 17 H s 44 -3.153680 2 C px
133 3.141515 5 C pz 314 3.131337 13 H s
Vector 69 Occ=0.000000D+00 E= 1.513723D-01
MO Center= 8.5D-01, 2.1D-02, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.526339 5 C s 198 -11.826558 8 C s
159 11.704867 6 C s 43 -8.498368 2 C s
285 -4.878437 11 N s 131 -4.390936 5 C px
160 3.560172 6 C px 200 -3.344655 8 C py
104 3.158247 4 C pz 161 -2.848115 6 C py
Vector 70 Occ=0.000000D+00 E= 1.590438D-01
MO Center= -3.4D-01, 7.3D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.815879 2 C s 130 -9.758014 5 C s
132 -8.073239 5 C py 334 7.862515 15 H s
102 7.724116 4 C px 101 -6.488090 4 C s
324 5.917606 14 H s 304 -5.557418 12 H s
45 -5.297106 2 C py 103 5.198546 4 C py
Vector 71 Occ=0.000000D+00 E= 1.601724D-01
MO Center= 7.3D-02, 6.3D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.874014 2 C s 198 -14.721264 8 C s
161 -9.829961 6 C py 102 8.196337 4 C px
103 -6.677322 4 C py 133 6.365611 5 C pz
104 -5.904962 4 C pz 314 5.858223 13 H s
46 -5.722937 2 C pz 200 -4.231074 8 C py
Vector 72 Occ=0.000000D+00 E= 1.744634D-01
MO Center= 1.6D+00, 2.4D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.125154 8 C s 43 7.281525 2 C s
101 -4.772722 4 C s 130 -4.232152 5 C s
178 -4.169895 7 H s 104 -3.973937 4 C pz
364 3.962183 18 H s 288 -3.623960 11 N pz
314 -3.529139 13 H s 132 3.105143 5 C py
Vector 73 Occ=0.000000D+00 E= 1.832121D-01
MO Center= 1.0D+00, 6.2D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.279109 6 C s 101 -20.567831 4 C s
130 18.074659 5 C s 198 -17.214410 8 C s
131 -12.437955 5 C px 102 -9.402897 4 C px
43 -8.528966 2 C s 178 -5.706162 7 H s
161 -4.388656 6 C py 200 -3.926626 8 C py
Vector 74 Occ=0.000000D+00 E= 1.901996D-01
MO Center= 2.1D-01, 2.9D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.750576 4 C s 159 -27.964192 6 C s
131 16.830047 5 C px 43 -12.116123 2 C s
132 -11.263059 5 C py 285 11.051950 11 N s
102 10.390809 4 C px 162 9.346776 6 C pz
198 -7.342354 8 C s 130 -6.640440 5 C s
Vector 75 Occ=0.000000D+00 E= 1.961856D-01
MO Center= -2.1D-01, 1.9D-01, -8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.546482 4 C s 159 -20.535955 6 C s
198 19.864448 8 C s 130 -9.599652 5 C s
43 -8.441044 2 C s 162 7.345749 6 C pz
131 6.709595 5 C px 178 -6.354201 7 H s
104 6.035990 4 C pz 160 5.074526 6 C px
Vector 76 Occ=0.000000D+00 E= 2.040588D-01
MO Center= 3.8D-02, -2.2D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.793003 4 C s 198 -17.599365 8 C s
161 -13.115169 6 C py 43 -12.533863 2 C s
130 10.700331 5 C s 131 6.850997 5 C px
133 6.284884 5 C pz 162 4.776572 6 C pz
46 3.771486 2 C pz 200 -3.050563 8 C py
Vector 77 Occ=0.000000D+00 E= 2.117990D-01
MO Center= 1.2D+00, 1.2D-01, 9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.336097 4 C s 43 -16.908307 2 C s
159 -12.390861 6 C s 162 11.399776 6 C pz
198 11.181617 8 C s 131 7.448649 5 C px
178 -7.253679 7 H s 199 5.042473 8 C px
155 4.595416 6 C s 285 -4.150611 11 N s
Vector 78 Occ=0.000000D+00 E= 2.168647D-01
MO Center= -2.2D-01, 5.0D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.842869 8 C s 43 17.570048 2 C s
101 -14.004746 4 C s 130 -11.623392 5 C s
104 -9.832270 4 C pz 132 8.311291 5 C py
133 6.058198 5 C pz 334 -5.893005 15 H s
200 5.621325 8 C py 46 -3.723947 2 C pz
Vector 79 Occ=0.000000D+00 E= 2.268469D-01
MO Center= 9.8D-02, 3.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.018624 8 C s 159 -14.756616 6 C s
101 14.295493 4 C s 161 12.788865 6 C py
43 -11.255510 2 C s 130 -9.198809 5 C s
285 -5.764634 11 N s 200 5.191900 8 C py
103 5.126160 4 C py 133 -4.546793 5 C pz
Vector 80 Occ=0.000000D+00 E= 2.298008D-01
MO Center= -3.5D-01, -6.6D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.360493 8 C s 161 8.283820 6 C py
101 -7.380540 4 C s 133 -6.192255 5 C pz
131 -5.525122 5 C px 162 5.197524 6 C pz
178 -4.741106 7 H s 159 4.366797 6 C s
102 -3.958608 4 C px 39 3.539918 2 C s
Vector 81 Occ=0.000000D+00 E= 2.364902D-01
MO Center= 9.1D-01, -3.8D-01, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.679081 6 C s 130 9.333837 5 C s
198 -8.755330 8 C s 126 -4.771879 5 C s
102 -4.348858 4 C px 101 -4.102686 4 C s
161 -3.695085 6 C py 103 3.647542 4 C py
194 -3.545396 8 C s 178 -2.919162 7 H s
Vector 82 Occ=0.000000D+00 E= 2.422536D-01
MO Center= -4.0D-01, 9.9D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.911738 2 C s 130 -19.721587 5 C s
159 -14.647566 6 C s 131 12.752279 5 C px
102 11.000656 4 C px 104 -10.524313 4 C pz
46 -9.230747 2 C pz 198 8.038224 8 C s
44 5.562008 2 C px 14 -5.430253 1 O s
Vector 83 Occ=0.000000D+00 E= 2.519404D-01
MO Center= 1.4D-01, 2.8D-02, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.081602 6 C s 101 17.352894 4 C s
43 -12.884788 2 C s 285 10.567064 11 N s
130 -7.941848 5 C s 103 -7.102109 4 C py
160 -6.614785 6 C px 178 6.630317 7 H s
132 6.188767 5 C py 334 -5.336628 15 H s
Vector 84 Occ=0.000000D+00 E= 2.650146D-01
MO Center= 1.1D-01, -1.2D-01, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.886849 8 C s 101 12.242399 4 C s
43 -8.915795 2 C s 159 -8.049343 6 C s
162 6.634736 6 C pz 178 -5.968483 7 H s
104 5.654466 4 C pz 161 4.411027 6 C py
155 4.054784 6 C s 314 3.593431 13 H s
Vector 85 Occ=0.000000D+00 E= 2.710955D-01
MO Center= 1.4D-01, -1.2D+00, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.017750 8 C s 159 -16.235164 6 C s
130 -13.740454 5 C s 101 9.485479 4 C s
200 6.871739 8 C py 126 -5.156575 5 C s
132 4.937771 5 C py 324 -4.575444 14 H s
344 4.262485 16 H s 227 -3.951043 9 O s
Vector 86 Occ=0.000000D+00 E= 2.744544D-01
MO Center= -7.7D-01, 4.7D-02, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.494438 4 C s 159 -28.621854 6 C s
43 -15.286948 2 C s 130 -11.043552 5 C s
198 10.542952 8 C s 131 8.323614 5 C px
285 7.686211 11 N s 132 -7.293184 5 C py
103 6.484070 4 C py 102 6.415089 4 C px
Vector 87 Occ=0.000000D+00 E= 2.774595D-01
MO Center= 5.0D-01, -4.7D-01, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -26.972208 6 C s 101 24.549603 4 C s
198 23.407853 8 C s 285 17.589991 11 N s
130 -17.063321 5 C s 43 -14.461154 2 C s
160 -13.520911 6 C px 162 11.940140 6 C pz
199 8.782810 8 C px 161 8.214779 6 C py
Vector 88 Occ=0.000000D+00 E= 2.809161D-01
MO Center= 4.2D-01, -1.1D+00, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.548633 4 C s 159 -21.975569 6 C s
198 14.959129 8 C s 130 -10.057549 5 C s
43 -7.991329 2 C s 162 7.302807 6 C pz
200 6.490015 8 C py 131 5.284938 5 C px
161 5.051407 6 C py 132 -3.832938 5 C py
Vector 89 Occ=0.000000D+00 E= 2.861432D-01
MO Center= 2.7D-02, 1.1D-02, -6.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -6.229723 8 C s 103 6.031997 4 C py
130 5.776079 5 C s 43 -5.134411 2 C s
159 4.603246 6 C s 131 4.577777 5 C px
161 -4.366371 6 C py 126 3.899719 5 C s
285 -3.826657 11 N s 314 -3.472365 13 H s
Vector 90 Occ=0.000000D+00 E= 2.924667D-01
MO Center= -1.1D+00, -5.8D-02, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.112438 4 C s 159 -20.265064 6 C s
198 16.083579 8 C s 43 -12.775757 2 C s
130 -11.178260 5 C s 160 8.563172 6 C px
161 5.606996 6 C py 200 4.603078 8 C py
104 3.921048 4 C pz 285 3.107227 11 N s
Vector 91 Occ=0.000000D+00 E= 2.961633D-01
MO Center= 6.6D-02, -1.6D+00, -7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.173487 4 C s 162 8.415868 6 C pz
159 -7.630671 6 C s 285 6.850646 11 N s
43 -5.067124 2 C s 201 -4.156809 8 C pz
178 -3.564275 7 H s 161 -3.296508 6 C py
160 -3.195870 6 C px 303 -3.001524 12 H s
Vector 92 Occ=0.000000D+00 E= 3.045032D-01
MO Center= -7.1D-01, 7.1D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.364774 4 C s 43 -31.156981 2 C s
159 -25.064916 6 C s 198 14.697335 8 C s
104 8.468514 4 C pz 46 7.325269 2 C pz
162 6.544303 6 C pz 131 4.564537 5 C px
103 -4.365970 4 C py 324 -4.193642 14 H s
Vector 93 Occ=0.000000D+00 E= 3.134617D-01
MO Center= -6.7D-01, 4.8D-01, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.787802 8 C s 159 -10.392924 6 C s
161 10.442918 6 C py 160 -9.461256 6 C px
130 -9.019067 5 C s 43 -8.491120 2 C s
103 7.440482 4 C py 285 6.125551 11 N s
101 5.578477 4 C s 39 5.269964 2 C s
Vector 94 Occ=0.000000D+00 E= 3.190121D-01
MO Center= -9.0D-01, -1.8D-01, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.440546 4 C s 159 -13.862141 6 C s
162 7.761965 6 C pz 102 7.213230 4 C px
131 6.199189 5 C px 103 -5.022133 4 C py
314 4.170643 13 H s 201 -3.799524 8 C pz
198 3.649721 8 C s 303 3.252256 12 H s
Vector 95 Occ=0.000000D+00 E= 3.221218D-01
MO Center= -6.4D-01, -2.9D-01, 7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.710128 8 C s 160 11.349649 6 C px
101 11.203400 4 C s 159 -9.674958 6 C s
285 -7.873918 11 N s 256 -6.270281 10 O s
130 -5.924191 5 C s 161 4.962032 6 C py
103 3.821735 4 C py 353 3.824715 17 H s
Vector 96 Occ=0.000000D+00 E= 3.337925D-01
MO Center= -1.3D+00, 9.7D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.431527 4 C s 159 -8.242938 6 C s
178 7.962517 7 H s 162 -6.361631 6 C pz
46 -4.944985 2 C pz 102 4.039771 4 C px
334 -3.692856 15 H s 103 -3.411269 4 C py
45 2.546970 2 C py 227 -2.486478 9 O s
Vector 97 Occ=0.000000D+00 E= 3.408169D-01
MO Center= -4.5D-01, 6.1D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 17.873350 11 N s 43 16.038647 2 C s
160 -9.004127 6 C px 130 -7.909211 5 C s
131 7.000722 5 C px 72 -5.249511 3 O s
104 -4.911729 4 C pz 303 4.844370 12 H s
102 4.536593 4 C px 101 -4.409521 4 C s
Vector 98 Occ=0.000000D+00 E= 3.544185D-01
MO Center= -1.8D-01, 1.2D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.136943 2 C s 130 -13.435169 5 C s
159 -13.223526 6 C s 102 6.005639 4 C px
162 5.579108 6 C pz 131 5.512542 5 C px
198 5.212747 8 C s 72 -4.720371 3 O s
324 3.508069 14 H s 343 3.354647 16 H s
Vector 99 Occ=0.000000D+00 E= 3.638307D-01
MO Center= -2.7D-02, 4.7D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.245042 5 C s 101 27.069288 4 C s
198 -25.679511 8 C s 43 -24.013839 2 C s
159 16.227841 6 C s 161 -8.337025 6 C py
132 -8.054195 5 C py 178 -7.501802 7 H s
104 7.093280 4 C pz 46 7.004519 2 C pz
Vector 100 Occ=0.000000D+00 E= 3.687347D-01
MO Center= -2.4D-01, 1.3D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.247303 4 C s 159 -14.020515 6 C s
285 8.405751 11 N s 14 -7.048946 1 O s
130 -6.189737 5 C s 103 -5.835343 4 C py
102 5.443868 4 C px 314 4.812210 13 H s
131 4.341128 5 C px 256 4.084990 10 O s
Vector 101 Occ=0.000000D+00 E= 3.789017D-01
MO Center= -5.6D-01, 5.3D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.463289 8 C s 161 8.147654 6 C py
103 7.164538 4 C py 43 -6.396861 2 C s
130 -5.988811 5 C s 101 -5.511550 4 C s
162 5.538890 6 C pz 132 -5.181566 5 C py
133 -4.707175 5 C pz 285 -4.601770 11 N s
Vector 102 Occ=0.000000D+00 E= 3.846541D-01
MO Center= 1.8D-01, -8.2D-01, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.656033 4 C s 159 -17.584450 6 C s
256 14.945617 10 O s 285 10.294787 11 N s
198 -9.977459 8 C s 162 9.109289 6 C pz
132 -7.684860 5 C py 353 -7.570393 17 H s
131 7.207422 5 C px 130 -6.630090 5 C s
Vector 103 Occ=0.000000D+00 E= 3.921015D-01
MO Center= 1.2D-01, -1.3D-01, 4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.833673 4 C s 159 -29.532366 6 C s
43 -17.985620 2 C s 285 12.305496 11 N s
131 11.446811 5 C px 198 -9.101646 8 C s
102 8.248969 4 C px 14 7.870265 1 O s
130 -7.270299 5 C s 39 -6.448739 2 C s
Vector 104 Occ=0.000000D+00 E= 3.955452D-01
MO Center= -4.2D-01, -3.4D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.245804 4 C s 159 -22.274479 6 C s
285 13.995001 11 N s 43 12.797202 2 C s
131 11.697563 5 C px 102 11.109812 4 C px
130 -10.810201 5 C s 14 -10.367234 1 O s
198 -6.892423 8 C s 161 -5.585296 6 C py
Vector 105 Occ=0.000000D+00 E= 4.180045D-01
MO Center= -7.9D-02, -3.7D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.373786 2 C s 101 -13.542664 4 C s
285 -13.392682 11 N s 14 -11.550081 1 O s
160 8.201693 6 C px 303 6.643261 12 H s
199 -5.731856 8 C px 130 -5.138639 5 C s
256 5.080710 10 O s 46 -4.915203 2 C pz
Vector 106 Occ=0.000000D+00 E= 4.258762D-01
MO Center= -4.0D-01, 2.5D-01, -5.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.109098 2 C s 103 7.697587 4 C py
39 7.154061 2 C s 130 -6.365082 5 C s
14 -5.611542 1 O s 72 -5.311567 3 O s
227 5.224493 9 O s 314 -5.165728 13 H s
132 -4.938289 5 C py 159 -4.765609 6 C s
Vector 107 Occ=0.000000D+00 E= 4.400174D-01
MO Center= -7.3D-02, 4.5D-01, -3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.399375 6 C s 198 -24.520815 8 C s
101 -22.427590 4 C s 130 18.109204 5 C s
97 -9.657439 4 C s 131 -9.517574 5 C px
200 -5.941206 8 C py 161 -4.945706 6 C py
162 -4.123696 6 C pz 102 -3.502322 4 C px
Vector 108 Occ=0.000000D+00 E= 4.498273D-01
MO Center= 5.1D-01, 3.9D-01, -5.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.597647 8 C s 101 -7.375048 4 C s
132 6.733254 5 C py 161 6.186960 6 C py
126 6.088339 5 C s 200 5.900821 8 C py
256 -5.699424 10 O s 194 5.610703 8 C s
285 -5.370094 11 N s 227 -4.931201 9 O s
Vector 109 Occ=0.000000D+00 E= 4.566465D-01
MO Center= -4.8D-01, 7.0D-01, 3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.543190 4 C s 72 7.193298 3 O s
159 6.303034 6 C s 43 -5.620350 2 C s
155 5.534200 6 C s 103 5.390429 4 C py
198 5.026755 8 C s 39 -4.449771 2 C s
161 3.849356 6 C py 162 3.715922 6 C pz
Vector 110 Occ=0.000000D+00 E= 4.729981D-01
MO Center= -5.6D-02, 7.2D-01, -4.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.243041 2 C s 155 9.538131 6 C s
194 -6.063490 8 C s 14 -5.559824 1 O s
132 -5.168668 5 C py 126 -5.009208 5 C s
198 -5.006645 8 C s 39 4.476328 2 C s
162 4.360477 6 C pz 227 4.355768 9 O s
Vector 111 Occ=0.000000D+00 E= 4.791287D-01
MO Center= -7.5D-01, 1.7D-01, -1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.697006 8 C s 43 9.441337 2 C s
227 -8.081091 9 O s 39 6.900560 2 C s
159 -6.551554 6 C s 14 -6.310607 1 O s
97 6.266921 4 C s 155 5.414861 6 C s
130 -5.188123 5 C s 285 -4.204498 11 N s
Vector 112 Occ=0.000000D+00 E= 4.843736D-01
MO Center= 2.2D-01, 3.4D-01, -2.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.908993 4 C s 43 -12.229088 2 C s
159 -9.372321 6 C s 133 7.953957 5 C pz
344 5.348703 16 H s 126 -5.285197 5 C s
161 -5.034876 6 C py 131 4.590690 5 C px
162 4.560601 6 C pz 103 -4.460147 4 C py
Vector 113 Occ=0.000000D+00 E= 5.029892D-01
MO Center= 5.0D-02, -1.4D-01, -5.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.225978 8 C s 130 -13.912528 5 C s
159 -11.667839 6 C s 194 9.725632 8 C s
227 -9.419925 9 O s 43 8.459061 2 C s
161 7.654146 6 C py 200 5.951810 8 C py
256 -5.722488 10 O s 14 -4.714008 1 O s
center of mass
--------------
x = -0.10243446 y = -0.02884988 z = 0.09143235
moments of inertia (a.u.)
------------------
1494.412478673531 527.662233245505 433.829502511397
527.662233245505 1557.949876513798 -321.453524527757
433.829502511397 -321.453524527757 2241.529717466711
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.144158 2.042277 2.042277 -1.940396
1 0 1 0 0.208875 -0.425478 -0.425478 1.059831
1 0 0 1 -1.089518 -2.161180 -2.161180 3.232841
2 2 0 0 -40.669328 -336.931089 -336.931089 633.192850
2 1 1 0 3.913994 135.725971 135.725971 -267.537948
2 1 0 1 5.742332 112.499941 112.499941 -219.257549
2 0 2 0 -54.404855 -310.977704 -310.977704 567.550553
2 0 1 1 -6.896288 -79.667818 -79.667818 152.439348
2 0 0 2 -47.075651 -134.278073 -134.278073 221.480496
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.429609 0.176602 2.721662 -0.000555 0.000179 -0.000372
2 C -2.959074 2.362539 1.513686 0.000057 0.000779 0.000440
3 O -3.179564 4.363494 2.570484 0.000356 -0.000501 -0.000234
4 C -2.100185 2.132430 -1.227553 0.000095 -0.000584 0.000209
5 C 0.788996 1.936706 -1.492919 0.000029 0.000435 0.000915
6 C 2.088047 -0.179959 0.032245 0.000061 0.000184 -0.000699
7 H 1.626758 0.050720 2.028815 -0.000517 -0.000626 0.000075
8 C 1.048282 -2.784921 -0.732813 0.000735 -0.000724 -0.000725
9 O -1.085002 -3.462861 -0.242845 0.000642 0.000370 0.000009
10 O 2.655832 -4.225056 -1.999050 0.000383 0.000811 0.000255
11 N 4.836917 -0.140913 -0.381917 0.000450 0.001541 0.001321
12 H -2.937890 -1.273188 1.675832 0.000258 -0.000441 0.000061
13 H -2.715433 3.846527 -2.182380 -0.000117 0.000347 0.000281
14 H -3.013475 0.526541 -2.133486 -0.000122 -0.000077 -0.000223
15 H 1.644324 3.720540 -0.907450 0.000694 0.000210 -0.000651
16 H 1.234306 1.673590 -3.493829 -0.000586 -0.000697 -0.000463
17 H 4.238279 -3.245386 -2.028194 -0.001634 -0.000168 0.000378
18 H 5.819376 -0.325870 1.244840 -0.000103 -0.000372 -0.000188
19 H 5.415279 1.454543 -1.255757 -0.000125 -0.000664 -0.000388
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.05 |
----------------------------------------
| WALL | 0.01 | 11.12 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -551.83488749 -8.5D-05 0.00149 0.00030 0.04865 0.17472 1229.7
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 1.34487 0.00014
2 Stretch 1 12 0.98111 0.00038
3 Stretch 2 3 1.20314 -0.00059
4 Stretch 2 4 1.52501 -0.00013
5 Stretch 4 5 1.53881 0.00003
6 Stretch 4 13 1.08815 0.00019
7 Stretch 4 14 1.08883 0.00021
8 Stretch 5 6 1.54225 -0.00029
9 Stretch 5 15 1.09175 0.00028
10 Stretch 5 16 1.09364 0.00041
11 Stretch 6 7 1.09122 0.00012
12 Stretch 6 8 1.53846 -0.00028
13 Stretch 6 11 1.47120 0.00012
14 Stretch 8 9 1.21256 -0.00071
15 Stretch 8 10 1.32417 -0.00149
16 Stretch 10 17 0.98500 -0.00148
17 Stretch 11 18 1.01041 -0.00018
18 Stretch 11 19 1.01010 -0.00041
19 Bend 1 2 3 121.20406 0.00008
20 Bend 1 2 4 116.01599 -0.00010
21 Bend 2 1 12 110.81569 0.00024
22 Bend 2 4 5 112.84814 0.00001
23 Bend 2 4 13 106.61598 -0.00006
24 Bend 2 4 14 110.41623 -0.00004
25 Bend 3 2 4 122.77282 0.00001
26 Bend 4 5 6 116.35827 -0.00010
27 Bend 4 5 15 109.13624 0.00015
28 Bend 4 5 16 108.11963 -0.00008
29 Bend 5 4 13 108.11975 -0.00004
30 Bend 5 4 14 110.38281 0.00010
31 Bend 5 6 7 109.00969 0.00006
32 Bend 5 6 8 110.70918 -0.00009
33 Bend 5 6 11 110.64361 0.00007
34 Bend 6 5 15 107.13712 -0.00003
35 Bend 6 5 16 108.55129 0.00008
36 Bend 6 8 9 122.80546 -0.00007
37 Bend 6 8 10 114.77651 -0.00012
38 Bend 6 11 18 112.36268 0.00005
39 Bend 6 11 19 112.30393 0.00015
40 Bend 7 6 8 105.96312 -0.00007
41 Bend 7 6 11 111.33645 -0.00007
42 Bend 8 6 11 109.08667 0.00010
43 Bend 8 10 17 104.54702 -0.00078
44 Bend 9 8 10 122.41316 0.00019
45 Bend 13 4 14 108.26052 0.00002
46 Bend 15 5 16 107.18740 -0.00001
47 Bend 18 11 19 108.36621 0.00010
48 Torsion 1 2 4 5 -89.93920 -0.00019
49 Torsion 1 2 4 13 151.51061 -0.00011
50 Torsion 1 2 4 14 34.12439 -0.00008
51 Torsion 2 4 5 6 54.51385 -0.00005
52 Torsion 2 4 5 15 -66.81939 -0.00005
53 Torsion 2 4 5 16 176.90769 -0.00007
54 Torsion 3 2 1 12 -172.14537 0.00009
55 Torsion 3 2 4 5 89.09931 -0.00013
56 Torsion 3 2 4 13 -29.45088 -0.00005
57 Torsion 3 2 4 14 -146.83710 -0.00002
58 Torsion 4 2 1 12 6.90944 0.00014
59 Torsion 4 5 6 7 -56.89055 0.00016
60 Torsion 4 5 6 8 59.29122 0.00005
61 Torsion 4 5 6 11 -179.64439 0.00017
62 Torsion 5 6 8 9 -69.15332 0.00000
63 Torsion 5 6 8 10 110.06122 0.00000
64 Torsion 5 6 11 18 134.95067 0.00012
65 Torsion 5 6 11 19 12.46904 -0.00016
66 Torsion 6 5 4 13 172.18353 -0.00014
67 Torsion 6 5 4 14 -69.56812 -0.00008
68 Torsion 6 8 10 17 3.93076 -0.00003
69 Torsion 7 6 5 15 65.49644 0.00026
70 Torsion 7 6 5 16 -179.05793 0.00027
71 Torsion 7 6 8 9 48.90278 -0.00002
72 Torsion 7 6 8 10 -131.88268 -0.00002
73 Torsion 7 6 11 18 13.56118 0.00005
74 Torsion 7 6 11 19 -108.92045 -0.00022
75 Torsion 8 6 5 15 -178.32179 0.00015
76 Torsion 8 6 5 16 -62.87615 0.00016
77 Torsion 8 6 11 18 -103.02816 0.00012
78 Torsion 8 6 11 19 134.49021 -0.00016
79 Torsion 9 8 6 11 168.86511 -0.00009
80 Torsion 9 8 10 17 -176.85127 -0.00004
81 Torsion 10 8 6 11 -11.92035 -0.00009
82 Torsion 11 6 5 15 -57.25741 0.00027
83 Torsion 11 6 5 16 58.18823 0.00028
84 Torsion 13 4 5 15 50.85029 -0.00014
85 Torsion 13 4 5 16 -65.42263 -0.00016
86 Torsion 14 4 5 15 169.09864 -0.00008
87 Torsion 14 4 5 16 52.82572 -0.00010
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.50626E-06
Largest S eigenvalue : 6.50626E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.51D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1217.4
Time prior to 1st pass: 1217.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8346464932 -1.12D+03 1.88D-04 1.65D-03 1223.1
d= 0,ls=0.0,diis 2 -551.8349292923 -2.83D-04 2.20D-05 2.62D-05 1228.7
d= 0,ls=0.0,diis 3 -551.8349306627 -1.37D-06 1.22D-05 3.17D-05 1234.3
d= 0,ls=0.0,diis 4 -551.8349329833 -2.32D-06 4.77D-06 6.17D-06 1239.9
d= 0,ls=0.0,diis 5 -551.8349334775 -4.94D-07 1.82D-06 8.84D-07 1245.5
Total DFT energy = -551.834933477483
One electron energy = -1882.101202532668
Coulomb energy = 832.921591286514
Exchange-Corr. energy = -71.876025896613
Nuclear repulsion energy = 569.220703665284
Numeric. integr. density = 78.000063410494
Total iterative time = 28.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020424D+01
MO Center= -1.1D+00, 1.1D+00, -6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565210 4 C s 89 0.452878 4 C s
Vector 11 Occ=2.000000D+00 E=-1.137691D+00
MO Center= 8.4D-01, -1.9D+00, -6.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408895 10 O s 252 0.252062 10 O s
219 0.247934 9 O s 190 0.227044 8 C s
Vector 12 Occ=2.000000D+00 E=-1.100183D+00
MO Center= -1.7D+00, 8.2D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400572 1 O s 64 0.262053 3 O s
10 0.243869 1 O s 35 0.230459 2 C s
68 0.157225 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055702D+00
MO Center= 2.4D-01, -1.7D+00, -4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.414062 9 O s 248 -0.305046 10 O s
223 0.300502 9 O s 252 -0.193709 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019651D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.401959 3 O s 6 -0.331896 1 O s
68 0.277555 3 O s 10 -0.212142 1 O s
Vector 15 Occ=2.000000D+00 E=-9.477397D-01
MO Center= 2.1D+00, -1.6D-04, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.432853 11 N s 151 0.225037 6 C s
281 0.224768 11 N s 273 -0.150515 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253583D-01
MO Center= 1.7D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313375 5 C s 93 0.264781 4 C s
277 -0.176237 11 N s
Vector 17 Occ=2.000000D+00 E=-7.431161D-01
MO Center= 3.7D-01, 2.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.293694 6 C s 93 -0.264610 4 C s
277 -0.163020 11 N s 190 0.155308 8 C s
Vector 18 Occ=2.000000D+00 E=-6.732682D-01
MO Center= 1.9D-01, 4.5D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299013 5 C s 190 -0.185149 8 C s
93 -0.173393 4 C s 35 -0.158611 2 C s
Vector 19 Occ=2.000000D+00 E=-6.357048D-01
MO Center= 9.8D-01, -1.6D+00, -6.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.272901 10 O px 190 -0.200002 8 C s
245 0.186702 10 O px 253 0.179182 10 O px
Vector 20 Occ=2.000000D+00 E=-6.114732D-01
MO Center= -1.3D+00, 1.8D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289259 1 O py 35 0.238829 2 C s
4 0.197654 1 O py 12 0.184800 1 O py
Vector 21 Occ=2.000000D+00 E=-5.659118D-01
MO Center= 8.8D-01, -2.4D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157796 8 C s
Vector 22 Occ=2.000000D+00 E=-5.519335D-01
MO Center= 1.4D+00, 1.9D-01, -6.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.176553 11 N pz 362 0.164927 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287945D-01
MO Center= 1.0D+00, -1.3D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.208653 11 N px 152 0.190230 6 C px
Vector 24 Occ=2.000000D+00 E=-5.112656D-01
MO Center= -2.8D-01, 4.1D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.171191 2 C s
Vector 25 Occ=2.000000D+00 E=-4.997976D-01
MO Center= 9.7D-02, -3.8D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.182657 9 O px
Vector 26 Occ=2.000000D+00 E=-4.784153D-01
MO Center= 2.3D-01, -1.0D+00, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.188727 8 C px 223 0.180576 9 O s
220 -0.172043 9 O px 251 0.156903 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.631550D-01
MO Center= -4.5D-01, -1.2D-01, -5.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.237666 4 C s 159 -0.185282 6 C s
9 -0.152372 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.567365D-01
MO Center= -7.2D-01, 9.5D-01, 5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.171996 4 C s 36 0.157300 2 C px
68 0.151261 3 O s
Vector 29 Occ=2.000000D+00 E=-4.474080D-01
MO Center= -5.9D-01, 9.6D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.189242 3 O s 66 0.181767 3 O py
Vector 30 Occ=2.000000D+00 E=-4.224367D-01
MO Center= -3.6D-02, -1.4D-01, -2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.147606 5 C pz 130 -0.146915 5 C s
159 -0.145053 6 C s 251 0.135264 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.092296D-01
MO Center= -2.3D-01, 6.0D-02, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.211736 6 C s 130 0.180483 5 C s
250 0.178875 10 O py 198 -0.175654 8 C s
Vector 32 Occ=2.000000D+00 E=-3.963381D-01
MO Center= -5.0D-02, 3.8D-01, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.186521 8 C s
Vector 33 Occ=2.000000D+00 E=-3.882297D-01
MO Center= -7.4D-02, 4.9D-01, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.187485 5 C px 94 0.170888 4 C px
Vector 34 Occ=2.000000D+00 E=-3.643811D-01
MO Center= -1.1D+00, 6.7D-01, 3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.245694 1 O pz 13 0.196490 1 O pz
5 0.170331 1 O pz 10 0.164506 1 O s
Vector 35 Occ=2.000000D+00 E=-3.506190D-01
MO Center= 3.7D-01, -1.9D+00, -5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.331832 4 C s 159 -0.309900 6 C s
222 -0.268663 9 O pz 251 0.254975 10 O pz
226 -0.237140 9 O pz 255 0.233376 10 O pz
218 -0.183495 9 O pz 247 0.173862 10 O pz
130 -0.163426 5 C s
Vector 36 Occ=2.000000D+00 E=-3.346266D-01
MO Center= 1.3D+00, -6.5D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.204989 11 N py 283 0.202413 11 N py
221 0.197263 9 O py 225 0.184817 9 O py
280 0.177809 11 N pz 284 0.168336 11 N pz
281 -0.150468 11 N s
Vector 37 Occ=2.000000D+00 E=-3.205586D-01
MO Center= -1.6D+00, 1.0D+00, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.281620 3 O px 7 0.265954 1 O px
11 0.254889 1 O px 69 -0.243403 3 O px
61 -0.192520 3 O px 3 0.182438 1 O px
Vector 38 Occ=2.000000D+00 E=-2.970837D-01
MO Center= 6.6D-01, -8.6D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.255219 9 O py 225 0.243130 9 O py
217 0.177330 9 O py 279 -0.174042 11 N py
283 -0.167481 11 N py
Vector 39 Occ=2.000000D+00 E=-2.769924D-01
MO Center= -1.6D+00, 1.9D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.418146 4 C s 67 -0.342421 3 O pz
71 -0.312124 3 O pz 159 -0.262040 6 C s
63 -0.237142 3 O pz 43 -0.192079 2 C s
66 0.156099 3 O py
Vector 40 Occ=0.000000D+00 E=-3.720421D-02
MO Center= 2.4D+00, 3.1D-01, -6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.447623 6 C s 43 1.164096 2 C s
130 1.111695 5 C s 364 -0.789933 18 H s
160 0.779063 6 C px 374 -0.632177 19 H s
334 -0.614639 15 H s 178 -0.568523 7 H s
281 0.496983 11 N s 155 0.491289 6 C s
Vector 41 Occ=0.000000D+00 E=-3.098499D-02
MO Center= 1.1D+00, -1.0D+00, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.619622 6 C s 374 -0.516694 19 H s
101 -0.462666 4 C s 364 -0.462107 18 H s
160 0.419530 6 C px 178 0.404188 7 H s
162 -0.397824 6 C pz 197 -0.397516 8 C pz
130 0.385036 5 C s 281 0.339036 11 N s
Vector 42 Occ=0.000000D+00 E=-1.500275D-02
MO Center= 3.7D-02, 1.0D+00, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.971090 4 C s 344 -1.537407 16 H s
198 1.256891 8 C s 159 -1.135401 6 C s
314 -1.117548 13 H s 178 0.850819 7 H s
364 0.772370 18 H s 133 -0.689530 5 C pz
161 0.508161 6 C py 162 -0.436033 6 C pz
Vector 43 Occ=0.000000D+00 E=-3.734336D-04
MO Center= 1.3D+00, 5.4D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.872957 8 C s 374 1.635481 19 H s
178 -1.576817 7 H s 334 1.141449 15 H s
130 -1.100894 5 C s 324 -1.029270 14 H s
162 0.880633 6 C pz 133 -0.777656 5 C pz
161 0.758301 6 C py 131 -0.715376 5 C px
Vector 44 Occ=0.000000D+00 E= 5.541270D-03
MO Center= -1.3D+00, 9.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.073307 4 C s 198 3.087055 8 C s
159 -1.918689 6 C s 344 -1.159151 16 H s
131 1.138037 5 C px 178 -1.046669 7 H s
314 -0.958135 13 H s 43 0.934201 2 C s
161 0.935718 6 C py 200 0.899562 8 C py
Vector 45 Occ=0.000000D+00 E= 6.909878D-03
MO Center= 1.7D+00, 6.6D-02, -8.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.385725 8 C s 354 -1.901789 17 H s
130 -1.578646 5 C s 314 1.514331 13 H s
178 1.496294 7 H s 334 1.417618 15 H s
159 -1.257890 6 C s 344 -1.139023 16 H s
103 -1.028156 4 C py 199 0.937953 8 C px
Vector 46 Occ=0.000000D+00 E= 2.753073D-02
MO Center= 1.1D+00, 4.6D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.755461 4 C s 159 -4.229743 6 C s
160 2.833582 6 C px 178 2.418548 7 H s
364 -2.138345 18 H s 43 -1.850417 2 C s
334 1.764863 15 H s 132 -1.593089 5 C py
314 -1.549796 13 H s 324 -1.284262 14 H s
Vector 47 Occ=0.000000D+00 E= 3.217259D-02
MO Center= -3.7D-01, 3.6D-01, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.445212 6 C s 101 -4.895459 4 C s
130 4.174640 5 C s 324 3.431786 14 H s
344 -2.957748 16 H s 103 2.865329 4 C py
314 -2.873077 13 H s 198 -2.798270 8 C s
374 2.162965 19 H s 43 -1.853780 2 C s
Vector 48 Occ=0.000000D+00 E= 3.292129D-02
MO Center= 8.7D-01, 2.5D-01, -1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.194667 8 C s 344 3.703832 16 H s
314 -3.124544 13 H s 130 -2.996412 5 C s
334 -2.318511 15 H s 354 -2.260317 17 H s
43 2.241124 2 C s 101 -2.030078 4 C s
178 1.907989 7 H s 133 1.858365 5 C pz
Vector 49 Occ=0.000000D+00 E= 4.474010D-02
MO Center= 3.7D-01, 2.2D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.866636 2 C s 198 5.380517 8 C s
101 -5.159935 4 C s 130 -4.494901 5 C s
334 4.333556 15 H s 324 3.483194 14 H s
161 3.011723 6 C py 103 2.937629 4 C py
314 -2.721534 13 H s 178 -2.472498 7 H s
Vector 50 Occ=0.000000D+00 E= 5.244052D-02
MO Center= 2.1D-01, -4.5D-02, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.012829 2 C s 334 3.437724 15 H s
178 -3.411718 7 H s 131 3.283360 5 C px
132 -2.989604 5 C py 198 -2.628388 8 C s
324 2.615467 14 H s 160 -2.518244 6 C px
103 2.441775 4 C py 285 2.388310 11 N s
Vector 51 Occ=0.000000D+00 E= 6.114247D-02
MO Center= 3.6D-01, 4.6D-01, 9.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.723050 2 C s 285 -4.686518 11 N s
160 3.668167 6 C px 159 3.249886 6 C s
101 -3.082700 4 C s 344 -2.812425 16 H s
131 2.733946 5 C px 364 -2.503896 18 H s
314 2.409930 13 H s 102 2.172808 4 C px
Vector 52 Occ=0.000000D+00 E= 7.388061D-02
MO Center= 9.4D-01, 1.6D-01, -4.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.480815 11 N s 178 5.058851 7 H s
101 -4.514376 4 C s 160 -4.183388 6 C px
374 3.208887 19 H s 130 -2.850599 5 C s
131 -2.822215 5 C px 162 -2.709355 6 C pz
198 -2.530456 8 C s 200 -1.833846 8 C py
Vector 53 Occ=0.000000D+00 E= 8.149341D-02
MO Center= -6.9D-01, 3.9D-01, -1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.457322 4 C s 43 -8.138551 2 C s
324 -3.453049 14 H s 130 3.429586 5 C s
103 -2.922104 4 C py 45 2.884463 2 C py
314 2.684787 13 H s 200 -2.514656 8 C py
104 2.491579 4 C pz 354 -2.361724 17 H s
Vector 54 Occ=0.000000D+00 E= 8.455047D-02
MO Center= -3.4D-02, -9.1D-02, 7.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.607543 4 C s 159 -8.977117 6 C s
43 -7.712420 2 C s 160 -6.223728 6 C px
285 4.084541 11 N s 131 3.737123 5 C px
314 -2.640564 13 H s 324 2.570692 14 H s
199 2.512669 8 C px 46 2.438152 2 C pz
Vector 55 Occ=0.000000D+00 E= 8.841719D-02
MO Center= 1.7D-01, 3.1D-01, -5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.355797 8 C s 43 6.725375 2 C s
161 5.210666 6 C py 104 -4.848147 4 C pz
130 -3.739893 5 C s 101 -3.198389 4 C s
324 -2.879961 14 H s 285 -2.738484 11 N s
200 2.341301 8 C py 199 2.129968 8 C px
Vector 56 Occ=0.000000D+00 E= 9.256456D-02
MO Center= 2.9D-01, -6.5D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.597359 8 C s 159 -8.252875 6 C s
130 -6.194377 5 C s 101 5.603964 4 C s
200 4.302709 8 C py 43 3.139229 2 C s
102 2.216857 4 C px 201 1.851990 8 C pz
160 1.831833 6 C px 227 -1.654891 9 O s
Vector 57 Occ=0.000000D+00 E= 9.849303D-02
MO Center= -2.4D-01, 7.5D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.912174 8 C s 130 -8.169286 5 C s
43 5.680112 2 C s 159 -5.517971 6 C s
161 5.468079 6 C py 101 -3.428213 4 C s
46 -3.367394 2 C pz 200 3.306014 8 C py
160 -2.922146 6 C px 314 -1.965726 13 H s
Vector 58 Occ=0.000000D+00 E= 1.029546D-01
MO Center= 1.4D-01, 1.3D+00, -6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.467020 4 C s 159 -6.928830 6 C s
198 6.038779 8 C s 131 5.890230 5 C px
334 -4.836829 15 H s 344 -3.152652 16 H s
314 -2.874811 13 H s 43 2.797452 2 C s
103 2.449974 4 C py 102 2.093065 4 C px
Vector 59 Occ=0.000000D+00 E= 1.056437D-01
MO Center= 9.2D-03, -3.7D-01, -6.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.207086 6 C s 101 14.118263 4 C s
198 10.304676 8 C s 130 -8.724024 5 C s
162 7.498326 6 C pz 160 -5.589802 6 C px
285 4.950287 11 N s 131 4.825836 5 C px
178 -4.818826 7 H s 43 -4.575224 2 C s
Vector 60 Occ=0.000000D+00 E= 1.104540D-01
MO Center= 5.3D-01, 6.8D-02, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.794639 6 C s 101 -11.173831 4 C s
43 9.470025 2 C s 130 7.712312 5 C s
178 -7.305140 7 H s 131 -3.557586 5 C px
162 3.460890 6 C pz 133 -2.916618 5 C pz
198 -2.543351 8 C s 102 -2.454577 4 C px
Vector 61 Occ=0.000000D+00 E= 1.185854D-01
MO Center= 7.3D-01, 8.1D-02, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.764337 8 C s 43 -13.066309 2 C s
101 8.861983 4 C s 159 -8.400383 6 C s
161 6.364563 6 C py 104 6.062264 4 C pz
178 4.871729 7 H s 133 -4.752924 5 C pz
130 -4.211540 5 C s 199 4.041657 8 C px
Vector 62 Occ=0.000000D+00 E= 1.293625D-01
MO Center= -5.0D-02, 6.9D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.461298 4 C s 162 7.312406 6 C pz
178 -7.233441 7 H s 131 6.922219 5 C px
132 -5.576340 5 C py 159 -5.575122 6 C s
344 -5.270395 16 H s 198 -5.060359 8 C s
334 4.727972 15 H s 133 -4.303181 5 C pz
Vector 63 Occ=0.000000D+00 E= 1.311559D-01
MO Center= -4.6D-02, 5.2D-01, -7.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.022292 8 C s 159 -16.939821 6 C s
130 -14.363934 5 C s 101 8.567253 4 C s
161 7.687327 6 C py 103 -6.922779 4 C py
314 6.400139 13 H s 200 5.863928 8 C py
334 -5.623345 15 H s 132 5.499234 5 C py
Vector 64 Occ=0.000000D+00 E= 1.347337D-01
MO Center= 1.3D-01, 6.2D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.881078 6 C s 102 -6.828831 4 C px
131 -6.736779 5 C px 130 6.535852 5 C s
101 -6.185001 4 C s 43 -5.655651 2 C s
285 -5.148638 11 N s 46 5.082027 2 C pz
334 4.812418 15 H s 103 4.728626 4 C py
Vector 65 Occ=0.000000D+00 E= 1.377754D-01
MO Center= 5.4D-01, 2.2D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 -4.922301 14 H s 160 4.481570 6 C px
101 3.812394 4 C s 199 -3.674043 8 C px
162 3.574020 6 C pz 130 3.538940 5 C s
285 -3.509832 11 N s 344 -3.150847 16 H s
103 -3.074621 4 C py 45 2.761892 2 C py
Vector 66 Occ=0.000000D+00 E= 1.417659D-01
MO Center= -4.2D-01, 1.9D-01, -7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.552887 8 C s 161 9.554009 6 C py
324 9.554152 14 H s 133 -7.107398 5 C pz
43 -5.951138 2 C s 178 -5.790401 7 H s
344 -5.712436 16 H s 162 5.059898 6 C pz
130 -4.835234 5 C s 199 4.683976 8 C px
Vector 67 Occ=0.000000D+00 E= 1.439070D-01
MO Center= 2.8D-01, 6.2D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.397928 4 C s 159 -14.593879 6 C s
198 9.774260 8 C s 130 -8.240418 5 C s
160 5.132308 6 C px 314 -3.635057 13 H s
43 -3.378485 2 C s 162 3.394624 6 C pz
344 3.015455 16 H s 199 2.783091 8 C px
Vector 68 Occ=0.000000D+00 E= 1.481123D-01
MO Center= 3.7D-01, -9.1D-02, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.154404 4 C s 43 -22.514957 2 C s
159 -7.203490 6 C s 46 6.875599 2 C pz
104 6.466492 4 C pz 130 6.256567 5 C s
314 3.223722 13 H s 44 -3.177357 2 C px
354 3.163419 17 H s 133 3.119901 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.515892D-01
MO Center= 9.1D-01, -2.8D-02, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.449276 5 C s 198 -11.633180 8 C s
159 11.537551 6 C s 43 -8.386273 2 C s
285 -4.928645 11 N s 131 -4.327648 5 C px
160 3.585390 6 C px 200 -3.273715 8 C py
104 3.009352 4 C pz 161 -2.856349 6 C py
Vector 70 Occ=0.000000D+00 E= 1.591031D-01
MO Center= -4.0D-01, 7.4D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.176387 2 C s 130 -9.564661 5 C s
102 8.310154 4 C px 132 -7.979727 5 C py
334 7.547392 15 H s 101 -6.672105 4 C s
324 5.554476 14 H s 304 -5.473631 12 H s
160 5.394798 6 C px 45 -5.349502 2 C py
Vector 71 Occ=0.000000D+00 E= 1.602298D-01
MO Center= 1.5D-01, 6.2D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.035614 2 C s 198 -14.725529 8 C s
161 -9.887797 6 C py 102 7.628778 4 C px
103 -7.035821 4 C py 133 6.553258 5 C pz
314 5.968834 13 H s 104 -5.570871 4 C pz
46 -5.346019 2 C pz 200 -4.193696 8 C py
Vector 72 Occ=0.000000D+00 E= 1.747376D-01
MO Center= 1.6D+00, 2.0D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.139417 8 C s 43 7.093571 2 C s
178 -4.456881 7 H s 101 -4.228712 4 C s
364 4.010329 18 H s 104 -3.875447 4 C pz
130 -3.837116 5 C s 288 -3.696287 11 N pz
314 -3.497546 13 H s 132 2.773116 5 C py
Vector 73 Occ=0.000000D+00 E= 1.829636D-01
MO Center= 1.0D+00, 6.1D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.673433 6 C s 101 -19.500607 4 C s
130 18.216986 5 C s 198 -17.370616 8 C s
131 -12.128517 5 C px 102 -9.252925 4 C px
43 -9.148743 2 C s 178 -5.683033 7 H s
161 -4.459922 6 C py 200 -3.971057 8 C py
Vector 74 Occ=0.000000D+00 E= 1.904365D-01
MO Center= 1.8D-01, 3.4D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.233069 4 C s 159 -28.957790 6 C s
131 17.317090 5 C px 43 -12.566131 2 C s
132 -11.466491 5 C py 285 11.074576 11 N s
102 10.701539 4 C px 162 9.595733 6 C pz
130 -7.274232 5 C s 198 -6.719637 8 C s
Vector 75 Occ=0.000000D+00 E= 1.962679D-01
MO Center= -2.1D-01, 1.9D-01, -9.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.227966 4 C s 159 -20.305797 6 C s
198 20.024306 8 C s 130 -9.735125 5 C s
43 -8.141778 2 C s 162 7.191929 6 C pz
131 6.734827 5 C px 178 -6.228405 7 H s
104 5.952406 4 C pz 160 5.108515 6 C px
Vector 76 Occ=0.000000D+00 E= 2.040386D-01
MO Center= 3.1D-02, -2.3D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.029564 4 C s 198 -17.968812 8 C s
161 -13.083921 6 C py 43 -12.713065 2 C s
130 10.748306 5 C s 131 6.954498 5 C px
133 6.230694 5 C pz 162 4.761386 6 C pz
46 3.779611 2 C pz 200 -3.172217 8 C py
Vector 77 Occ=0.000000D+00 E= 2.113875D-01
MO Center= 1.2D+00, 1.1D-01, 7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.575690 4 C s 43 -16.725612 2 C s
159 -11.927525 6 C s 198 11.323641 8 C s
162 11.219548 6 C pz 178 -7.169621 7 H s
131 7.078721 5 C px 199 5.088534 8 C px
155 4.562488 6 C s 285 -4.109048 11 N s
Vector 78 Occ=0.000000D+00 E= 2.167975D-01
MO Center= -2.1D-01, 4.9D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.743350 8 C s 43 17.194817 2 C s
101 -13.952395 4 C s 130 -11.273464 5 C s
104 -9.785741 4 C pz 132 8.405482 5 C py
133 6.197523 5 C pz 334 -5.896525 15 H s
200 5.615662 8 C py 344 3.696611 16 H s
Vector 79 Occ=0.000000D+00 E= 2.267507D-01
MO Center= 1.0D-01, 3.4D-01, 9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.820409 8 C s 159 -14.880494 6 C s
101 14.459395 4 C s 161 12.494520 6 C py
43 -10.621281 2 C s 130 -9.387138 5 C s
285 -5.907169 11 N s 103 5.155411 4 C py
200 5.160058 8 C py 133 -4.338659 5 C pz
Vector 80 Occ=0.000000D+00 E= 2.297985D-01
MO Center= -3.7D-01, -6.4D-01, 5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.695268 8 C s 161 8.338909 6 C py
101 -8.163333 4 C s 133 -6.333121 5 C pz
131 -5.458259 5 C px 162 5.083707 6 C pz
178 -4.764208 7 H s 159 4.498410 6 C s
102 -3.935013 4 C px 39 3.512958 2 C s
Vector 81 Occ=0.000000D+00 E= 2.368527D-01
MO Center= 9.0D-01, -3.4D-01, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.363706 6 C s 130 10.184284 5 C s
198 -9.779988 8 C s 126 -4.873937 5 C s
102 -4.572450 4 C px 101 -4.258849 4 C s
161 -4.176667 6 C py 103 3.653445 4 C py
194 -3.399028 8 C s 178 -2.676009 7 H s
Vector 82 Occ=0.000000D+00 E= 2.421479D-01
MO Center= -4.0D-01, 9.9D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.277309 2 C s 130 -19.508369 5 C s
159 -14.494371 6 C s 131 13.004606 5 C px
102 11.051377 4 C px 104 -10.701894 4 C pz
46 -9.285664 2 C pz 198 7.474715 8 C s
44 5.641824 2 C px 14 -5.427895 1 O s
Vector 83 Occ=0.000000D+00 E= 2.518229D-01
MO Center= 1.7D-01, 5.8D-04, -7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.359813 6 C s 101 17.347574 4 C s
43 -12.098181 2 C s 285 10.756505 11 N s
130 -8.482564 5 C s 103 -7.017748 4 C py
178 6.696349 7 H s 160 -6.538257 6 C px
132 6.284648 5 C py 334 -5.397266 15 H s
Vector 84 Occ=0.000000D+00 E= 2.645092D-01
MO Center= 1.2D-01, -1.2D-01, 2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.369558 8 C s 101 12.250994 4 C s
43 -9.561599 2 C s 159 -7.728431 6 C s
162 6.742636 6 C pz 178 -6.006981 7 H s
104 5.839081 4 C pz 161 4.543834 6 C py
155 4.060109 6 C s 314 3.628028 13 H s
Vector 85 Occ=0.000000D+00 E= 2.711345D-01
MO Center= 1.4D-01, -1.2D+00, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.242998 8 C s 159 -17.911258 6 C s
130 -14.604151 5 C s 101 11.583394 4 C s
200 7.137751 8 C py 126 -5.247148 5 C s
132 4.542909 5 C py 285 4.510164 11 N s
324 -4.350603 14 H s 344 4.217478 16 H s
Vector 86 Occ=0.000000D+00 E= 2.742956D-01
MO Center= -7.7D-01, 6.6D-02, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.140784 4 C s 159 -27.711459 6 C s
43 -15.199948 2 C s 130 -10.546621 5 C s
198 9.590123 8 C s 131 8.272915 5 C px
132 -7.409475 5 C py 285 7.357689 11 N s
103 6.557884 4 C py 102 6.287419 4 C px
Vector 87 Occ=0.000000D+00 E= 2.772475D-01
MO Center= 4.9D-01, -4.8D-01, 8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -25.853264 6 C s 101 24.413224 4 C s
198 21.936401 8 C s 285 17.477882 11 N s
130 -16.185850 5 C s 43 -15.035149 2 C s
160 -13.800148 6 C px 162 11.922793 6 C pz
199 8.807559 8 C px 161 7.977471 6 C py
Vector 88 Occ=0.000000D+00 E= 2.812497D-01
MO Center= 4.3D-01, -1.0D+00, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.577488 4 C s 159 -22.274779 6 C s
198 15.700765 8 C s 130 -10.639575 5 C s
43 -7.957242 2 C s 162 7.438470 6 C pz
200 6.611702 8 C py 161 5.465670 6 C py
131 5.126121 5 C px 178 -3.796340 7 H s
Vector 89 Occ=0.000000D+00 E= 2.859294D-01
MO Center= 9.2D-03, -4.2D-04, 7.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -6.606220 8 C s 103 6.050556 4 C py
130 5.957440 5 C s 43 -5.277675 2 C s
131 4.831488 5 C px 159 4.488383 6 C s
161 -4.510305 6 C py 285 -3.999217 11 N s
126 3.912944 5 C s 314 -3.449746 13 H s
Vector 90 Occ=0.000000D+00 E= 2.922953D-01
MO Center= -1.1D+00, -4.3D-02, 6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.722120 4 C s 159 -19.972712 6 C s
198 16.056534 8 C s 43 -12.615618 2 C s
130 -11.285166 5 C s 160 8.217341 6 C px
161 5.601177 6 C py 200 4.619107 8 C py
104 3.814342 4 C pz 285 3.248149 11 N s
Vector 91 Occ=0.000000D+00 E= 2.965939D-01
MO Center= 4.5D-02, -1.6D+00, -7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.459257 4 C s 162 8.296764 6 C pz
159 -7.328329 6 C s 285 6.619622 11 N s
43 -4.439307 2 C s 201 -4.120683 8 C pz
178 -3.622462 7 H s 161 -3.294879 6 C py
303 -3.189093 12 H s 324 -3.005698 14 H s
Vector 92 Occ=0.000000D+00 E= 3.045314D-01
MO Center= -7.4D-01, 7.3D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.615726 4 C s 43 -31.181626 2 C s
159 -24.850980 6 C s 198 14.185359 8 C s
104 8.439566 4 C pz 46 7.308352 2 C pz
162 6.648566 6 C pz 131 4.637550 5 C px
103 -4.546986 4 C py 324 -4.374223 14 H s
Vector 93 Occ=0.000000D+00 E= 3.136845D-01
MO Center= -6.6D-01, 4.8D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.918182 8 C s 159 -10.719070 6 C s
161 10.329098 6 C py 160 -9.475917 6 C px
43 -9.014865 2 C s 130 -8.939553 5 C s
103 7.175298 4 C py 101 6.692721 4 C s
285 5.868846 11 N s 39 5.276262 2 C s
Vector 94 Occ=0.000000D+00 E= 3.187031D-01
MO Center= -8.5D-01, -2.6D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.892911 4 C s 159 -13.025037 6 C s
162 7.954844 6 C pz 102 7.116407 4 C px
131 6.233942 5 C px 103 -5.299073 4 C py
314 4.365815 13 H s 201 -4.054262 8 C pz
303 3.250996 12 H s 14 -3.205858 1 O s
Vector 95 Occ=0.000000D+00 E= 3.219965D-01
MO Center= -6.5D-01, -2.6D-01, 7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.125021 8 C s 101 12.513850 4 C s
160 11.333399 6 C px 159 -10.550439 6 C s
285 -8.038479 11 N s 130 -6.208037 5 C s
256 -6.164091 10 O s 161 5.099750 6 C py
353 3.769285 17 H s 103 3.656105 4 C py
Vector 96 Occ=0.000000D+00 E= 3.338312D-01
MO Center= -1.3D+00, 9.7D-01, 9.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.186146 4 C s 159 -8.866969 6 C s
178 7.947659 7 H s 162 -6.257568 6 C pz
46 -4.928387 2 C pz 102 4.267499 4 C px
334 -3.659740 15 H s 103 -3.410086 4 C py
131 2.512710 5 C px 45 2.493576 2 C py
Vector 97 Occ=0.000000D+00 E= 3.406547D-01
MO Center= -4.5D-01, 6.0D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 17.922736 11 N s 43 16.156977 2 C s
160 -8.960411 6 C px 130 -8.273769 5 C s
131 6.999105 5 C px 72 -5.198823 3 O s
104 -4.997436 4 C pz 303 4.889113 12 H s
102 4.580852 4 C px 101 -4.410600 4 C s
Vector 98 Occ=0.000000D+00 E= 3.547269D-01
MO Center= -1.9D-01, 1.4D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.407364 2 C s 130 -13.082521 5 C s
159 -12.623653 6 C s 102 5.936917 4 C px
162 5.612388 6 C pz 131 5.546615 5 C px
198 4.957842 8 C s 72 -4.842519 3 O s
324 3.521828 14 H s 46 -3.283395 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.637233D-01
MO Center= -2.7D-02, 4.6D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.228329 5 C s 101 26.830981 4 C s
198 -25.742060 8 C s 43 -23.973420 2 C s
159 16.450262 6 C s 161 -8.296917 6 C py
132 -8.110720 5 C py 178 -7.456718 7 H s
46 7.011027 2 C pz 104 7.006754 4 C pz
Vector 100 Occ=0.000000D+00 E= 3.683953D-01
MO Center= -2.1D-01, 1.2D-01, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.169602 4 C s 159 -14.034392 6 C s
285 8.448107 11 N s 14 -6.761333 1 O s
130 -5.869711 5 C s 103 -5.649853 4 C py
102 5.465558 4 C px 314 4.733588 13 H s
131 4.567486 5 C px 256 4.316408 10 O s
Vector 101 Occ=0.000000D+00 E= 3.790524D-01
MO Center= -5.8D-01, 5.5D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.334588 8 C s 161 8.179169 6 C py
103 7.316164 4 C py 130 -6.574741 5 C s
43 -6.503425 2 C s 162 5.927452 6 C pz
132 -5.384328 5 C py 133 -4.885874 5 C pz
101 -4.614253 4 C s 334 4.627689 15 H s
Vector 102 Occ=0.000000D+00 E= 3.850615D-01
MO Center= 1.9D-01, -8.0D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.837254 4 C s 159 -17.884015 6 C s
256 15.036386 10 O s 285 10.222525 11 N s
198 -10.020565 8 C s 162 8.949562 6 C pz
353 -7.537082 17 H s 131 7.381173 5 C px
132 -7.286846 5 C py 130 -7.084414 5 C s
Vector 103 Occ=0.000000D+00 E= 3.914664D-01
MO Center= 9.2D-02, -1.6D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.204318 4 C s 159 -27.992760 6 C s
43 -18.048418 2 C s 285 11.434117 11 N s
131 10.828338 5 C px 198 -8.920104 8 C s
14 8.267364 1 O s 102 7.693068 4 C px
130 -6.733719 5 C s 39 -6.555201 2 C s
Vector 104 Occ=0.000000D+00 E= 3.957185D-01
MO Center= -4.5D-01, -3.0D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.970304 4 C s 159 -24.000336 6 C s
285 14.770937 11 N s 131 12.436643 5 C px
43 12.144655 2 C s 102 11.657104 4 C px
130 -11.415217 5 C s 14 -10.298284 1 O s
198 -7.502603 8 C s 161 -5.751234 6 C py
Vector 105 Occ=0.000000D+00 E= 4.175230D-01
MO Center= -8.7D-02, -3.6D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.053351 2 C s 101 -13.835220 4 C s
285 -13.459595 11 N s 14 -11.436158 1 O s
160 8.275952 6 C px 303 6.595699 12 H s
199 -5.713693 8 C px 256 5.094401 10 O s
46 -4.871676 2 C pz 104 -4.712294 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.261923D-01
MO Center= -3.9D-01, 2.5D-01, -7.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.263011 2 C s 103 7.664981 4 C py
39 7.025659 2 C s 130 -6.767785 5 C s
14 -5.627160 1 O s 159 -5.275471 6 C s
72 -5.229661 3 O s 227 5.192816 9 O s
314 -5.173411 13 H s 132 -4.903297 5 C py
Vector 107 Occ=0.000000D+00 E= 4.401660D-01
MO Center= -7.6D-02, 4.3D-01, -2.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.895984 6 C s 198 -25.521858 8 C s
101 -21.394554 4 C s 130 18.325171 5 C s
97 -9.795504 4 C s 131 -9.095320 5 C px
200 -6.178966 8 C py 161 -5.288297 6 C py
162 -3.920866 6 C pz 227 3.535494 9 O s
Vector 108 Occ=0.000000D+00 E= 4.497944D-01
MO Center= 5.3D-01, 3.8D-01, -5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.514579 8 C s 101 -6.627615 4 C s
132 6.627787 5 C py 161 6.128931 6 C py
126 6.086941 5 C s 200 5.856309 8 C py
256 -5.708315 10 O s 194 5.678603 8 C s
285 -5.112514 11 N s 227 -4.876383 9 O s
Vector 109 Occ=0.000000D+00 E= 4.564958D-01
MO Center= -5.0D-01, 7.1D-01, 3.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.267811 3 O s 101 -7.053760 4 C s
159 6.304402 6 C s 43 -5.931525 2 C s
103 5.386125 4 C py 155 5.359045 6 C s
39 -4.519969 2 C s 198 4.132638 8 C s
162 3.804911 6 C pz 323 3.622765 14 H s
Vector 110 Occ=0.000000D+00 E= 4.729084D-01
MO Center= -5.0D-02, 7.2D-01, -4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.015586 2 C s 155 9.429295 6 C s
194 -6.273983 8 C s 14 -5.428073 1 O s
132 -5.206059 5 C py 198 -5.007754 8 C s
126 -4.740905 5 C s 133 -4.551821 5 C pz
227 4.490738 9 O s 162 4.426086 6 C pz
Vector 111 Occ=0.000000D+00 E= 4.789848D-01
MO Center= -7.5D-01, 1.8D-01, -9.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.777503 8 C s 43 9.806441 2 C s
227 -8.049157 9 O s 39 6.986558 2 C s
159 -6.580141 6 C s 14 -6.518981 1 O s
97 6.266971 4 C s 155 5.653064 6 C s
130 -5.266168 5 C s 285 -4.237464 11 N s
Vector 112 Occ=0.000000D+00 E= 4.842358D-01
MO Center= 2.3D-01, 3.2D-01, -2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.891498 4 C s 43 -12.174267 2 C s
159 -9.178290 6 C s 133 7.879148 5 C pz
126 -5.305527 5 C s 344 5.283060 16 H s
161 -5.057722 6 C py 162 4.603549 6 C pz
103 -4.571398 4 C py 131 4.512488 5 C px
Vector 113 Occ=0.000000D+00 E= 5.025939D-01
MO Center= 3.4D-02, -1.4D-01, -4.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.019444 8 C s 130 -13.746845 5 C s
159 -11.532632 6 C s 194 9.523247 8 C s
227 -9.344424 9 O s 43 7.915681 2 C s
161 7.728966 6 C py 200 5.887506 8 C py
256 -5.574603 10 O s 14 -4.554770 1 O s
center of mass
--------------
x = -0.10473291 y = -0.02665454 z = 0.09115707
moments of inertia (a.u.)
------------------
1494.129273151656 529.293669930414 434.724732790488
529.293669930414 1558.737602824310 -320.631232909692
434.724732790488 -320.631232909692 2242.542700755482
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.150500 2.124352 2.124352 -2.098205
1 0 1 0 0.200627 -0.505055 -0.505055 1.210738
1 0 0 1 -1.085369 -2.148847 -2.148847 3.212325
2 2 0 0 -40.707037 -337.201334 -337.201334 633.695631
2 1 1 0 3.923334 136.146038 136.146038 -268.368743
2 1 0 1 5.771130 112.754909 112.754909 -219.738689
2 0 2 0 -54.413725 -310.947983 -310.947983 567.482241
2 0 1 1 -6.868267 -79.488962 -79.488962 152.109657
2 0 0 2 -47.061520 -134.237898 -134.237898 221.414276
Line search:
step= 1.00 grad=-5.9D-05 hess= 1.3D-05 energy= -551.834933 mode=downhill
new step= 2.27 predicted energy= -551.834954
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.81311512 0.10318891 1.44452781
2 C 6.0000 -1.57387873 1.25503003 0.79380624
3 O 8.0000 -1.70650996 2.31934026 1.34025948
4 C 6.0000 -1.10911067 1.12221156 -0.65129234
5 C 6.0000 0.42007014 1.02260419 -0.78447122
6 C 6.0000 1.10759820 -0.09510472 0.02775200
7 H 1.0000 0.86685428 0.03148074 1.08456339
8 C 6.0000 0.55538628 -1.47046333 -0.37813693
9 O 8.0000 -0.56584003 -1.83778744 -0.10104661
10 O 8.0000 1.39309305 -2.22305943 -1.08104898
11 N 7.0000 2.55863175 -0.07607859 -0.20709126
12 H 1.0000 -1.54450420 -0.66610280 0.89948564
13 H 1.0000 -1.43561958 2.02099631 -1.16993296
14 H 1.0000 -1.58672548 0.26841123 -1.12931916
15 H 1.0000 0.86721911 1.96775721 -0.47119888
16 H 1.0000 0.66527491 0.88507498 -1.84023336
17 H 1.0000 2.23395827 -1.71107197 -1.11716199
18 H 1.0000 3.08479847 -0.20897559 0.64668047
19 H 1.0000 2.86157906 0.78833488 -0.63500006
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 569.2205501206
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.2966370217 1.4030828766 3.1855571650
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.45074E-06
Largest S eigenvalue : 6.45074E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1245.7
Time prior to 1st pass: 1245.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8344943657 -1.12D+03 2.38D-04 2.66D-03 1251.4
d= 0,ls=0.0,diis 2 -551.8349489189 -4.55D-04 2.84D-05 4.39D-05 1257.0
d= 0,ls=0.0,diis 3 -551.8349509098 -1.99D-06 1.63D-05 5.54D-05 1262.6
d= 0,ls=0.0,diis 4 -551.8349551339 -4.22D-06 5.86D-06 8.61D-06 1268.3
d= 0,ls=0.0,diis 5 -551.8349557924 -6.59D-07 2.41D-06 1.61D-06 1273.9
Total DFT energy = -551.834955792420
One electron energy = -1882.098556906084
Coulomb energy = 832.918556933385
Exchange-Corr. energy = -71.875505940365
Nuclear repulsion energy = 569.220550120645
Numeric. integr. density = 78.000061251184
Total iterative time = 28.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020428D+01
MO Center= -1.1D+00, 1.1D+00, -6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565210 4 C s 89 0.452875 4 C s
Vector 11 Occ=2.000000D+00 E=-1.137158D+00
MO Center= 8.3D-01, -1.9D+00, -6.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.406458 10 O s 219 0.251402 9 O s
252 0.251092 10 O s 190 0.227494 8 C s
Vector 12 Occ=2.000000D+00 E=-1.100302D+00
MO Center= -1.7D+00, 8.2D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.401449 1 O s 64 0.260860 3 O s
10 0.244323 1 O s 35 0.230240 2 C s
68 0.156443 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055724D+00
MO Center= 2.6D-01, -1.7D+00, -4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.412041 9 O s 248 -0.308641 10 O s
223 0.299211 9 O s 252 -0.196275 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019639D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402794 3 O s 6 -0.330659 1 O s
68 0.278177 3 O s 10 -0.211305 1 O s
Vector 15 Occ=2.000000D+00 E=-9.477916D-01
MO Center= 2.1D+00, -1.7D-03, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.432269 11 N s 151 0.225484 6 C s
281 0.224290 11 N s 273 -0.150345 11 N s
Vector 16 Occ=2.000000D+00 E=-8.254491D-01
MO Center= 1.7D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313227 5 C s 93 0.265205 4 C s
277 -0.176343 11 N s
Vector 17 Occ=2.000000D+00 E=-7.431956D-01
MO Center= 3.7D-01, 2.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.293123 6 C s 93 -0.264310 4 C s
277 -0.163728 11 N s 190 0.155923 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735333D-01
MO Center= 1.9D-01, 4.5D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298732 5 C s 190 -0.186542 8 C s
93 -0.173006 4 C s 35 -0.158317 2 C s
Vector 19 Occ=2.000000D+00 E=-6.359120D-01
MO Center= 9.8D-01, -1.6D+00, -6.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.270987 10 O px 190 -0.198765 8 C s
245 0.185367 10 O px 253 0.177738 10 O px
Vector 20 Occ=2.000000D+00 E=-6.116993D-01
MO Center= -1.3D+00, 1.9D-01, 8.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289321 1 O py 35 0.239117 2 C s
4 0.197709 1 O py 12 0.184765 1 O py
Vector 21 Occ=2.000000D+00 E=-5.654574D-01
MO Center= 8.3D-01, -2.3D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157940 8 C s
Vector 22 Occ=2.000000D+00 E=-5.519653D-01
MO Center= 1.4D+00, 1.8D-01, -6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.176912 11 N pz 362 0.166756 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287116D-01
MO Center= 1.0D+00, -1.4D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.208263 11 N px 152 0.189639 6 C px
Vector 24 Occ=2.000000D+00 E=-5.115570D-01
MO Center= -2.9D-01, 4.1D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.173061 2 C s
Vector 25 Occ=2.000000D+00 E=-4.999433D-01
MO Center= 9.5D-02, -3.8D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.183645 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781311D-01
MO Center= 2.5D-01, -1.0D+00, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189856 8 C px 223 0.180661 9 O s
220 -0.171686 9 O px 251 0.155811 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.630766D-01
MO Center= -4.7D-01, -9.6D-02, -3.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.237554 4 C s 159 -0.184840 6 C s
9 -0.152658 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.567694D-01
MO Center= -7.1D-01, 9.5D-01, 5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.175147 4 C s 36 -0.158718 2 C px
Vector 29 Occ=2.000000D+00 E=-4.472196D-01
MO Center= -5.8D-01, 9.5D-01, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.188967 3 O s 66 0.181186 3 O py
Vector 30 Occ=2.000000D+00 E=-4.225727D-01
MO Center= -4.3D-02, -1.2D-01, -2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.152081 5 C s 159 -0.150581 6 C s
Vector 31 Occ=2.000000D+00 E=-4.092829D-01
MO Center= -2.1D-01, 2.9D-02, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.213403 6 C s 130 0.182075 5 C s
250 0.182307 10 O py 198 -0.178959 8 C s
Vector 32 Occ=2.000000D+00 E=-3.964795D-01
MO Center= -5.0D-02, 3.8D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.186651 8 C s
Vector 33 Occ=2.000000D+00 E=-3.880854D-01
MO Center= -8.8D-02, 5.1D-01, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.189879 5 C px 94 0.173727 4 C px
Vector 34 Occ=2.000000D+00 E=-3.644626D-01
MO Center= -1.1D+00, 6.6D-01, 3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.245081 1 O pz 13 0.195896 1 O pz
5 0.169900 1 O pz 10 0.164345 1 O s
Vector 35 Occ=2.000000D+00 E=-3.507152D-01
MO Center= 3.7D-01, -1.9D+00, -5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.338673 4 C s 159 -0.318583 6 C s
222 -0.265652 9 O pz 251 0.253157 10 O pz
226 -0.234584 9 O pz 255 0.231898 10 O pz
218 -0.181443 9 O pz 130 -0.173229 5 C s
247 0.172638 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.344109D-01
MO Center= 1.3D+00, -6.6D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.199899 11 N py 221 0.197008 9 O py
283 0.197736 11 N py 225 0.184497 9 O py
280 0.183394 11 N pz 284 0.173815 11 N pz
281 -0.153164 11 N s
Vector 37 Occ=2.000000D+00 E=-3.205804D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.281824 3 O px 7 0.264985 1 O px
11 0.254038 1 O px 69 -0.243564 3 O px
61 -0.192669 3 O px 3 0.181765 1 O px
Vector 38 Occ=2.000000D+00 E=-2.974649D-01
MO Center= 6.7D-01, -8.5D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253109 9 O py 225 0.240929 9 O py
217 0.175842 9 O py 279 -0.171901 11 N py
283 -0.165309 11 N py
Vector 39 Occ=2.000000D+00 E=-2.769996D-01
MO Center= -1.6D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.420148 4 C s 67 -0.343193 3 O pz
71 -0.312761 3 O pz 159 -0.261862 6 C s
63 -0.237674 3 O pz 43 -0.190723 2 C s
66 0.154763 3 O py
Vector 40 Occ=0.000000D+00 E=-3.711790D-02
MO Center= 2.4D+00, 3.1D-01, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.446515 6 C s 43 1.168292 2 C s
130 1.123062 5 C s 364 -0.790253 18 H s
160 0.768839 6 C px 374 -0.634368 19 H s
334 -0.621477 15 H s 178 -0.565841 7 H s
155 0.492558 6 C s 281 0.493764 11 N s
Vector 41 Occ=0.000000D+00 E=-3.151469D-02
MO Center= 1.1D+00, -1.1D+00, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.581654 6 C s 374 -0.502032 19 H s
364 -0.455656 18 H s 101 -0.423667 4 C s
178 0.399022 7 H s 197 -0.393376 8 C pz
160 0.387940 6 C px 162 -0.387026 6 C pz
130 0.374975 5 C s 281 0.338235 11 N s
Vector 42 Occ=0.000000D+00 E=-1.503229D-02
MO Center= 2.8D-02, 9.9D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.954185 4 C s 344 -1.534142 16 H s
198 1.271435 8 C s 159 -1.122962 6 C s
314 -1.118596 13 H s 178 0.851366 7 H s
364 0.772807 18 H s 133 -0.692316 5 C pz
161 0.512488 6 C py 162 -0.439857 6 C pz
Vector 43 Occ=0.000000D+00 E=-4.122301D-04
MO Center= 1.4D+00, 5.5D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.864269 8 C s 374 1.639952 19 H s
178 -1.572894 7 H s 334 1.145162 15 H s
130 -1.115083 5 C s 324 -1.028263 14 H s
162 0.890251 6 C pz 133 -0.776433 5 C pz
161 0.748364 6 C py 131 -0.715494 5 C px
Vector 44 Occ=0.000000D+00 E= 5.483663D-03
MO Center= -1.2D+00, 9.1D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.219463 8 C s 101 3.053927 4 C s
159 -1.982463 6 C s 344 -1.184804 16 H s
131 1.115223 5 C px 161 0.985831 6 C py
178 -0.990407 7 H s 200 0.920212 8 C py
314 -0.920691 13 H s 43 0.892560 2 C s
Vector 45 Occ=0.000000D+00 E= 6.776873D-03
MO Center= 1.7D+00, 8.3D-02, -8.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.199905 8 C s 354 -1.890408 17 H s
178 1.598196 7 H s 314 1.515755 13 H s
130 -1.489086 5 C s 334 1.394536 15 H s
159 -1.113152 6 C s 344 -1.064964 16 H s
103 -1.013191 4 C py 199 0.911787 8 C px
Vector 46 Occ=0.000000D+00 E= 2.747251D-02
MO Center= 1.1D+00, 4.6D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.601920 4 C s 159 -4.031233 6 C s
160 2.793651 6 C px 178 2.359908 7 H s
364 -2.161895 18 H s 334 1.794479 15 H s
43 -1.777356 2 C s 132 -1.623262 5 C py
314 -1.597843 13 H s 131 1.216005 5 C px
Vector 47 Occ=0.000000D+00 E= 3.211681D-02
MO Center= -3.7D-01, 3.8D-01, -7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.541607 6 C s 101 -5.279873 4 C s
130 4.117209 5 C s 324 3.539297 14 H s
314 -2.969094 13 H s 103 2.937469 4 C py
344 -2.840265 16 H s 198 -2.704842 8 C s
374 2.178625 19 H s 131 -1.762523 5 C px
Vector 48 Occ=0.000000D+00 E= 3.311006D-02
MO Center= 8.5D-01, 2.8D-01, -1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.169203 8 C s 344 3.871289 16 H s
130 -3.080774 5 C s 314 -3.064176 13 H s
334 -2.385501 15 H s 43 2.312587 2 C s
354 -2.216520 17 H s 178 2.016863 7 H s
133 1.953755 5 C pz 101 -1.931514 4 C s
Vector 49 Occ=0.000000D+00 E= 4.477227D-02
MO Center= 3.5D-01, 1.5D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.917728 2 C s 198 5.588640 8 C s
101 -5.252574 4 C s 130 -4.580159 5 C s
334 4.186998 15 H s 324 3.394768 14 H s
161 3.082738 6 C py 103 2.814350 4 C py
314 -2.566444 13 H s 178 -2.307033 7 H s
Vector 50 Occ=0.000000D+00 E= 5.232137D-02
MO Center= 2.1D-01, -4.4D-02, 9.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.121364 2 C s 334 3.567289 15 H s
178 -3.500590 7 H s 131 3.333703 5 C px
132 -3.091650 5 C py 324 2.748643 14 H s
103 2.516766 4 C py 160 -2.443936 6 C px
162 2.442345 6 C pz 198 -2.379274 8 C s
Vector 51 Occ=0.000000D+00 E= 6.119286D-02
MO Center= 3.9D-01, 5.0D-01, 8.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.544171 2 C s 285 -4.654243 11 N s
160 3.634886 6 C px 159 3.260503 6 C s
101 -3.001295 4 C s 131 2.714268 5 C px
344 -2.710410 16 H s 364 -2.564993 18 H s
314 2.515461 13 H s 102 2.132791 4 C px
Vector 52 Occ=0.000000D+00 E= 7.374150D-02
MO Center= 9.4D-01, 1.6D-01, -3.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.468449 11 N s 178 5.002354 7 H s
101 -4.600556 4 C s 160 -4.131162 6 C px
374 3.181655 19 H s 131 -2.874364 5 C px
130 -2.744426 5 C s 162 -2.684854 6 C pz
198 -2.695156 8 C s 200 -1.877620 8 C py
Vector 53 Occ=0.000000D+00 E= 8.166674D-02
MO Center= -7.4D-01, 4.6D-01, -6.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.235233 4 C s 43 -8.707590 2 C s
130 3.305131 5 C s 324 -3.274781 14 H s
45 2.983054 2 C py 103 -2.858285 4 C py
104 2.580879 4 C pz 200 -2.536555 8 C py
314 2.462589 13 H s 46 2.370142 2 C pz
Vector 54 Occ=0.000000D+00 E= 8.464716D-02
MO Center= 1.2D-02, -1.5D-01, -2.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.924222 4 C s 159 -8.796725 6 C s
43 -7.146723 2 C s 160 -6.150220 6 C px
285 4.001753 11 N s 131 3.625336 5 C px
324 2.829451 14 H s 314 -2.788388 13 H s
199 2.400717 8 C px 46 2.274927 2 C pz
Vector 55 Occ=0.000000D+00 E= 8.825096D-02
MO Center= 1.5D-01, 3.1D-01, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.594332 8 C s 43 6.656483 2 C s
161 5.294362 6 C py 104 -4.878488 4 C pz
130 -3.964696 5 C s 101 -2.991695 4 C s
324 -2.815804 14 H s 285 -2.605335 11 N s
200 2.417298 8 C py 199 2.202860 8 C px
Vector 56 Occ=0.000000D+00 E= 9.267589D-02
MO Center= 2.9D-01, -6.7D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.707860 8 C s 159 -8.196971 6 C s
130 -6.307523 5 C s 101 5.424584 4 C s
200 4.342793 8 C py 43 3.222633 2 C s
102 2.173703 4 C px 201 1.860506 8 C pz
160 1.768804 6 C px 227 -1.678111 9 O s
Vector 57 Occ=0.000000D+00 E= 9.858351D-02
MO Center= -2.7D-01, 7.6D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.608906 8 C s 130 -7.869342 5 C s
43 5.859763 2 C s 161 5.429346 6 C py
159 -4.967985 6 C s 101 -3.922592 4 C s
46 -3.393865 2 C pz 200 3.182540 8 C py
160 -2.771067 6 C px 314 -1.995146 13 H s
Vector 58 Occ=0.000000D+00 E= 1.029453D-01
MO Center= 1.3D-01, 1.2D+00, -6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.409784 4 C s 159 -6.814699 6 C s
198 6.059922 8 C s 131 5.877663 5 C px
334 -4.812689 15 H s 344 -3.197021 16 H s
314 -2.867247 13 H s 43 2.820247 2 C s
103 2.456998 4 C py 102 2.058606 4 C px
Vector 59 Occ=0.000000D+00 E= 1.056439D-01
MO Center= 4.5D-02, -3.7D-01, -5.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.180899 4 C s 159 -14.238921 6 C s
198 10.562032 8 C s 130 -8.963050 5 C s
162 7.668738 6 C pz 160 -5.701813 6 C px
285 5.024378 11 N s 178 -4.988748 7 H s
131 4.794699 5 C px 43 -4.502158 2 C s
Vector 60 Occ=0.000000D+00 E= 1.104234D-01
MO Center= 5.7D-01, 6.3D-02, 7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.873358 6 C s 101 -11.328025 4 C s
43 9.632565 2 C s 130 7.870280 5 C s
178 -7.366656 7 H s 131 -3.511969 5 C px
162 3.504375 6 C pz 198 -2.917552 8 C s
133 -2.864695 5 C pz 102 -2.458106 4 C px
Vector 61 Occ=0.000000D+00 E= 1.183410D-01
MO Center= 7.4D-01, 7.2D-02, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.790029 8 C s 43 -12.925023 2 C s
101 8.472033 4 C s 159 -8.036975 6 C s
161 6.359769 6 C py 104 6.067977 4 C pz
178 4.826238 7 H s 133 -4.715349 5 C pz
130 -4.183432 5 C s 131 -4.147138 5 C px
Vector 62 Occ=0.000000D+00 E= 1.293493D-01
MO Center= -8.7D-02, 7.3D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.296311 4 C s 162 7.109686 6 C pz
178 -7.024836 7 H s 131 6.657837 5 C px
132 -5.727830 5 C py 198 -5.491740 8 C s
344 -5.407217 16 H s 159 -5.124291 6 C s
334 4.971159 15 H s 133 -4.339957 5 C pz
Vector 63 Occ=0.000000D+00 E= 1.311244D-01
MO Center= -3.0D-02, 5.7D-01, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.958006 8 C s 159 -17.303773 6 C s
130 -14.614308 5 C s 101 9.093542 4 C s
161 7.705571 6 C py 103 -6.909919 4 C py
314 6.477413 13 H s 200 5.825473 8 C py
334 -5.567010 15 H s 132 5.340357 5 C py
Vector 64 Occ=0.000000D+00 E= 1.345013D-01
MO Center= 1.7D-01, 5.8D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.746224 6 C s 131 -6.854353 5 C px
102 -6.818454 4 C px 101 -6.414669 4 C s
130 6.358498 5 C s 43 -5.592507 2 C s
285 -5.150335 11 N s 46 5.040192 2 C pz
103 4.635572 4 C py 160 4.657550 6 C px
Vector 65 Occ=0.000000D+00 E= 1.377049D-01
MO Center= 4.9D-01, 2.1D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 -5.110018 14 H s 101 4.736698 4 C s
160 4.572282 6 C px 162 3.755253 6 C pz
199 -3.689642 8 C px 285 -3.280618 11 N s
103 -3.230605 4 C py 344 -3.034457 16 H s
130 3.002597 5 C s 45 2.782092 2 C py
Vector 66 Occ=0.000000D+00 E= 1.417343D-01
MO Center= -3.9D-01, 1.9D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.718806 8 C s 161 9.582938 6 C py
324 9.607796 14 H s 133 -7.144068 5 C pz
43 -6.147229 2 C s 178 -5.788929 7 H s
344 -5.577724 16 H s 162 5.196264 6 C pz
130 -5.098543 5 C s 199 4.705639 8 C px
Vector 67 Occ=0.000000D+00 E= 1.440238D-01
MO Center= 2.4D-01, 6.0D-01, -7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.435800 4 C s 159 -14.898345 6 C s
198 9.055322 8 C s 130 -8.127480 5 C s
160 5.217903 6 C px 43 -3.614245 2 C s
344 3.592624 16 H s 314 -3.506982 13 H s
162 2.929628 6 C pz 199 2.476351 8 C px
Vector 68 Occ=0.000000D+00 E= 1.479563D-01
MO Center= 3.0D-01, -2.0D-02, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.487401 4 C s 43 -22.635259 2 C s
46 6.978144 2 C pz 130 6.743346 5 C s
104 6.535648 4 C pz 159 -6.242261 6 C s
198 -3.581847 8 C s 314 3.357101 13 H s
44 -3.209159 2 C px 354 3.113508 17 H s
Vector 69 Occ=0.000000D+00 E= 1.518798D-01
MO Center= 9.9D-01, -8.5D-02, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.333626 5 C s 159 11.305999 6 C s
198 -11.312175 8 C s 43 -8.288567 2 C s
285 -4.968992 11 N s 131 -4.245963 5 C px
160 3.586137 6 C px 200 -3.165015 8 C py
104 2.831895 4 C pz 161 -2.834098 6 C py
Vector 70 Occ=0.000000D+00 E= 1.591742D-01
MO Center= -4.8D-01, 7.6D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.743297 2 C s 130 -9.204349 5 C s
102 9.030039 4 C px 132 -7.786785 5 C py
334 7.047442 15 H s 101 -6.816322 4 C s
160 5.790138 6 C px 198 -5.457374 8 C s
45 -5.365120 2 C py 304 -5.302484 12 H s
Vector 71 Occ=0.000000D+00 E= 1.603202D-01
MO Center= 2.5D-01, 6.1D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -14.575085 8 C s 43 14.462878 2 C s
161 -9.863294 6 C py 103 -7.433898 4 C py
102 6.783195 4 C px 133 6.744643 5 C pz
314 6.041170 13 H s 104 -5.095047 4 C pz
46 -4.805349 2 C pz 334 -4.793211 15 H s
Vector 72 Occ=0.000000D+00 E= 1.750173D-01
MO Center= 1.7D+00, 1.4D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.671618 2 C s 198 5.733976 8 C s
178 -4.873609 7 H s 364 4.065895 18 H s
288 -3.772289 11 N pz 104 -3.683972 4 C pz
101 -3.556001 4 C s 314 -3.441458 13 H s
130 -3.175076 5 C s 162 2.581553 6 C pz
Vector 73 Occ=0.000000D+00 E= 1.826459D-01
MO Center= 9.7D-01, 6.0D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.991467 6 C s 101 -18.330133 4 C s
130 18.398048 5 C s 198 -17.503237 8 C s
131 -11.795827 5 C px 43 -9.920677 2 C s
102 -9.105667 4 C px 178 -5.576209 7 H s
161 -4.492907 6 C py 200 -4.003758 8 C py
Vector 74 Occ=0.000000D+00 E= 1.907374D-01
MO Center= 1.5D-01, 3.9D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.987750 4 C s 159 -30.118964 6 C s
131 17.867011 5 C px 43 -13.158299 2 C s
132 -11.677980 5 C py 102 11.043267 4 C px
285 11.079613 11 N s 162 9.905163 6 C pz
130 -8.066100 5 C s 160 -6.402713 6 C px
Vector 75 Occ=0.000000D+00 E= 1.963793D-01
MO Center= -2.2D-01, 1.8D-01, -9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.656022 4 C s 198 20.217051 8 C s
159 -19.923231 6 C s 130 -9.886785 5 C s
43 -7.711820 2 C s 162 6.948273 6 C pz
131 6.708725 5 C px 178 -6.042298 7 H s
104 5.837395 4 C pz 160 5.146497 6 C px
Vector 76 Occ=0.000000D+00 E= 2.040484D-01
MO Center= 2.6D-02, -2.3D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.469877 4 C s 198 -18.401346 8 C s
43 -13.018822 2 C s 161 -13.029664 6 C py
130 10.787623 5 C s 131 7.129709 5 C px
133 6.165757 5 C pz 162 4.785999 6 C pz
46 3.801932 2 C pz 132 -3.353537 5 C py
Vector 77 Occ=0.000000D+00 E= 2.108667D-01
MO Center= 1.2D+00, 9.8D-02, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.480073 4 C s 43 -16.428073 2 C s
198 11.609862 8 C s 159 -11.306497 6 C s
162 10.959167 6 C pz 178 -7.056181 7 H s
131 6.563648 5 C px 199 5.143923 8 C px
155 4.522394 6 C s 285 -4.092714 11 N s
Vector 78 Occ=0.000000D+00 E= 2.167206D-01
MO Center= -1.9D-01, 4.7D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.591727 8 C s 43 16.792514 2 C s
101 -13.992697 4 C s 130 -10.842141 5 C s
104 -9.737766 4 C pz 132 8.534052 5 C py
133 6.359116 5 C pz 334 -5.894295 15 H s
200 5.605189 8 C py 344 3.863069 16 H s
Vector 79 Occ=0.000000D+00 E= 2.266312D-01
MO Center= 1.1D-01, 3.3D-01, 7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.709193 8 C s 159 -15.012110 6 C s
101 14.589493 4 C s 161 12.215007 6 C py
43 -9.832583 2 C s 130 -9.667717 5 C s
285 -6.072627 11 N s 103 5.187567 4 C py
200 5.147707 8 C py 133 -4.126191 5 C pz
Vector 80 Occ=0.000000D+00 E= 2.297138D-01
MO Center= -3.8D-01, -6.1D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.855875 8 C s 101 -9.241559 4 C s
161 8.252716 6 C py 133 -6.414214 5 C pz
131 -5.316747 5 C px 162 4.875992 6 C pz
178 -4.728195 7 H s 159 4.698063 6 C s
102 -3.853983 4 C px 39 3.470693 2 C s
Vector 81 Occ=0.000000D+00 E= 2.373255D-01
MO Center= 8.6D-01, -2.7D-01, -6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.510425 6 C s 130 11.608019 5 C s
198 -10.997885 8 C s 102 -5.107461 4 C px
126 -5.019623 5 C s 161 -4.603644 6 C py
101 -4.381436 4 C s 103 3.691433 4 C py
194 -3.239232 8 C s 131 -3.016831 5 C px
Vector 82 Occ=0.000000D+00 E= 2.420369D-01
MO Center= -3.9D-01, 9.7D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.541098 2 C s 130 -18.959360 5 C s
159 -14.058794 6 C s 131 13.268061 5 C px
102 11.010802 4 C px 104 -10.881422 4 C pz
46 -9.303091 2 C pz 198 6.517444 8 C s
44 5.737879 2 C px 14 -5.404797 1 O s
Vector 83 Occ=0.000000D+00 E= 2.516840D-01
MO Center= 2.1D-01, -3.4D-02, -9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.722139 6 C s 101 17.341972 4 C s
43 -11.022795 2 C s 285 10.986719 11 N s
130 -9.171598 5 C s 103 -6.897511 4 C py
178 6.770615 7 H s 160 -6.447067 6 C px
132 6.390386 5 C py 334 -5.469206 15 H s
Vector 84 Occ=0.000000D+00 E= 2.638835D-01
MO Center= 1.3D-01, -1.2D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.310232 4 C s 198 11.838373 8 C s
43 -10.390261 2 C s 159 -7.386073 6 C s
162 6.853289 6 C pz 104 6.078366 4 C pz
178 -6.032463 7 H s 161 4.717848 6 C py
155 4.068776 6 C s 314 3.677106 13 H s
Vector 85 Occ=0.000000D+00 E= 2.711589D-01
MO Center= 1.3D-01, -1.2D+00, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.589619 8 C s 159 -19.924369 6 C s
130 -15.631588 5 C s 101 14.256997 4 C s
200 7.422242 8 C py 285 5.390586 11 N s
126 -5.326393 5 C s 227 -4.296973 9 O s
344 4.137836 16 H s 132 4.027522 5 C py
Vector 86 Occ=0.000000D+00 E= 2.740959D-01
MO Center= -7.8D-01, 9.5D-02, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.451799 4 C s 159 -26.393765 6 C s
43 -14.899766 2 C s 130 -9.837994 5 C s
198 8.284880 8 C s 131 8.153060 5 C px
132 -7.518993 5 C py 285 6.819702 11 N s
103 6.619418 4 C py 102 6.098019 4 C px
Vector 87 Occ=0.000000D+00 E= 2.770122D-01
MO Center= 5.0D-01, -5.0D-01, 8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.467498 6 C s 101 24.343172 4 C s
198 19.964070 8 C s 285 17.301207 11 N s
43 -15.782591 2 C s 130 -15.033557 5 C s
160 -14.112535 6 C px 162 11.882822 6 C pz
199 8.801013 8 C px 161 7.677908 6 C py
Vector 88 Occ=0.000000D+00 E= 2.816903D-01
MO Center= 4.4D-01, -1.0D+00, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.465965 4 C s 159 -22.557434 6 C s
198 16.599494 8 C s 130 -11.368279 5 C s
43 -7.809271 2 C s 162 7.598639 6 C pz
200 6.734474 8 C py 161 6.005331 6 C py
131 4.853262 5 C px 178 -3.981802 7 H s
Vector 89 Occ=0.000000D+00 E= 2.856665D-01
MO Center= -1.4D-02, -3.3D-02, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.868137 8 C s 103 -6.063704 4 C py
130 -6.031792 5 C s 43 5.550721 2 C s
131 -5.201507 5 C px 161 4.601798 6 C py
285 4.201454 11 N s 159 -4.069480 6 C s
126 -3.899276 5 C s 314 3.412761 13 H s
Vector 90 Occ=0.000000D+00 E= 2.920881D-01
MO Center= -1.1D+00, -2.6D-02, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.227146 4 C s 159 -19.578862 6 C s
198 15.993754 8 C s 43 -12.425158 2 C s
130 -11.389621 5 C s 160 7.783496 6 C px
161 5.575143 6 C py 200 4.630802 8 C py
104 3.675334 4 C pz 285 3.413375 11 N s
Vector 91 Occ=0.000000D+00 E= 2.971199D-01
MO Center= 1.7D-02, -1.5D+00, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.358520 4 C s 162 8.102600 6 C pz
159 -6.862373 6 C s 285 6.332805 11 N s
201 -4.059619 8 C pz 178 -3.682531 7 H s
43 -3.519676 2 C s 303 -3.439445 12 H s
161 -3.296483 6 C py 130 -2.983201 5 C s
Vector 92 Occ=0.000000D+00 E= 3.045732D-01
MO Center= -7.8D-01, 7.6D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.930950 4 C s 43 -31.185007 2 C s
159 -24.598749 6 C s 198 13.509077 8 C s
104 8.399973 4 C pz 46 7.282341 2 C pz
162 6.799721 6 C pz 103 -4.777630 4 C py
131 4.742821 5 C px 324 -4.602840 14 H s
Vector 93 Occ=0.000000D+00 E= 3.139664D-01
MO Center= -6.5D-01, 4.8D-01, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.062625 8 C s 159 -11.198750 6 C s
161 10.147866 6 C py 43 -9.703137 2 C s
160 -9.449959 6 C px 130 -8.842900 5 C s
101 8.285982 4 C s 103 6.773847 4 C py
285 5.502180 11 N s 39 5.271140 2 C s
Vector 94 Occ=0.000000D+00 E= 3.183083D-01
MO Center= -8.0D-01, -3.7D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.074439 4 C s 159 -11.900159 6 C s
162 8.071771 6 C pz 102 7.015435 4 C px
131 6.241401 5 C px 103 -5.643521 4 C py
314 4.604918 13 H s 201 -4.343855 8 C pz
324 -3.307251 14 H s 303 3.175281 12 H s
Vector 95 Occ=0.000000D+00 E= 3.218462D-01
MO Center= -6.7D-01, -2.2D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.514712 8 C s 101 13.996500 4 C s
159 -11.458421 6 C s 160 11.303505 6 C px
285 -8.227768 11 N s 130 -6.485593 5 C s
256 -6.025538 10 O s 161 5.216738 6 C py
353 3.707485 17 H s 303 -3.512922 12 H s
Vector 96 Occ=0.000000D+00 E= 3.338713D-01
MO Center= -1.3D+00, 9.7D-01, 9.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.177667 4 C s 159 -9.659645 6 C s
178 7.920375 7 H s 162 -6.111814 6 C pz
46 -4.898840 2 C pz 102 4.554729 4 C px
334 -3.614001 15 H s 103 -3.417095 4 C py
131 2.741324 5 C px 160 2.551949 6 C px
Vector 97 Occ=0.000000D+00 E= 3.404464D-01
MO Center= -4.6D-01, 5.9D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 17.968886 11 N s 43 16.299885 2 C s
160 -8.887205 6 C px 130 -8.762681 5 C s
131 6.995715 5 C px 72 -5.133285 3 O s
104 -5.101571 4 C pz 303 4.933474 12 H s
102 4.644107 4 C px 159 -4.416225 6 C s
Vector 98 Occ=0.000000D+00 E= 3.550826D-01
MO Center= -2.0D-01, 1.7D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.771812 2 C s 130 -12.658095 5 C s
159 -11.863068 6 C s 102 5.831244 4 C px
162 5.596077 6 C pz 131 5.561053 5 C px
72 -5.000175 3 O s 198 4.705066 8 C s
324 3.539035 14 H s 46 -3.302355 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.635816D-01
MO Center= -2.9D-02, 4.5D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.186931 5 C s 101 26.369765 4 C s
198 -25.747408 8 C s 43 -23.845762 2 C s
159 16.760820 6 C s 161 -8.215134 6 C py
132 -8.149458 5 C py 178 -7.385830 7 H s
46 7.000257 2 C pz 104 6.862374 4 C pz
Vector 100 Occ=0.000000D+00 E= 3.679044D-01
MO Center= -1.6D-01, 1.0D-01, 4.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.545005 4 C s 159 -14.061552 6 C s
285 8.537925 11 N s 14 -6.367257 1 O s
102 5.504457 4 C px 103 -5.378968 4 C py
130 -5.388677 5 C s 131 4.892988 5 C px
256 4.693615 10 O s 314 4.609087 13 H s
Vector 101 Occ=0.000000D+00 E= 3.792260D-01
MO Center= -6.1D-01, 5.6D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.209916 8 C s 161 8.225657 6 C py
103 7.466223 4 C py 130 -7.393894 5 C s
43 -6.554242 2 C s 162 6.384939 6 C pz
132 -5.589319 5 C py 133 -5.081792 5 C pz
334 4.726135 15 H s 159 -4.565128 6 C s
Vector 102 Occ=0.000000D+00 E= 3.855040D-01
MO Center= 2.2D-01, -7.7D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.423975 4 C s 159 -18.510177 6 C s
256 15.151737 10 O s 198 -10.159432 8 C s
285 10.174759 11 N s 162 8.773177 6 C pz
130 -7.678685 5 C s 131 7.688730 5 C px
353 -7.486176 17 H s 132 -6.807684 5 C py
Vector 103 Occ=0.000000D+00 E= 3.907356D-01
MO Center= 5.0D-02, -1.8D-01, 5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.169213 4 C s 159 -26.181295 6 C s
43 -17.776139 2 C s 285 10.488423 11 N s
131 10.150340 5 C px 198 -8.718939 8 C s
14 8.498034 1 O s 102 7.110868 4 C px
39 -6.618202 2 C s 130 -6.091408 5 C s
Vector 104 Occ=0.000000D+00 E= 3.959778D-01
MO Center= -4.8D-01, -2.8D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.349636 4 C s 159 -25.446463 6 C s
285 15.407891 11 N s 131 13.094087 5 C px
102 12.138520 4 C px 130 -12.020688 5 C s
43 11.776763 2 C s 14 -10.366021 1 O s
198 -8.012253 8 C s 132 -5.983619 5 C py
Vector 105 Occ=0.000000D+00 E= 4.168686D-01
MO Center= -9.7D-02, -3.5D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.627955 2 C s 101 -14.081104 4 C s
285 -13.481638 11 N s 14 -11.284655 1 O s
160 8.347122 6 C px 303 6.533032 12 H s
199 -5.680399 8 C px 256 5.119829 10 O s
46 -4.816982 2 C pz 104 -4.540490 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.265655D-01
MO Center= -3.8D-01, 2.5D-01, -1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.510783 2 C s 103 7.620782 4 C py
130 -7.285602 5 C s 39 6.864169 2 C s
159 -5.874790 6 C s 14 -5.675455 1 O s
314 -5.177808 13 H s 72 -5.124552 3 O s
227 5.133012 9 O s 131 4.978415 5 C px
Vector 107 Occ=0.000000D+00 E= 4.404496D-01
MO Center= -8.3D-02, 4.1D-01, -2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -26.833359 8 C s 159 26.193618 6 C s
101 -20.047193 4 C s 130 18.543870 5 C s
97 -9.955263 4 C s 131 -8.510536 5 C px
200 -6.491570 8 C py 161 -5.744344 6 C py
227 4.017198 9 O s 162 -3.674650 6 C pz
Vector 108 Occ=0.000000D+00 E= 4.497631D-01
MO Center= 5.6D-01, 3.8D-01, -5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.282950 8 C s 132 6.480559 5 C py
126 6.094162 5 C s 161 6.020399 6 C py
194 5.751389 8 C s 200 5.767943 8 C py
101 -5.687269 4 C s 256 -5.712491 10 O s
227 -4.780410 9 O s 285 -4.762879 11 N s
Vector 109 Occ=0.000000D+00 E= 4.563062D-01
MO Center= -5.3D-01, 7.2D-01, 3.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.344799 3 O s 101 -6.529537 4 C s
159 6.382897 6 C s 43 -6.278602 2 C s
103 5.366770 4 C py 155 5.149750 6 C s
39 -4.594040 2 C s 162 3.904878 6 C pz
323 3.622921 14 H s 133 -3.372032 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.727809D-01
MO Center= -4.1D-02, 7.1D-01, -4.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.676768 2 C s 155 9.240214 6 C s
194 -6.532933 8 C s 14 -5.220400 1 O s
132 -5.227654 5 C py 198 -5.010958 8 C s
133 -4.810979 5 C pz 227 4.683995 9 O s
162 4.507137 6 C pz 126 -4.387847 5 C s
Vector 111 Occ=0.000000D+00 E= 4.788164D-01
MO Center= -7.4D-01, 1.9D-01, -7.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.869281 8 C s 43 10.328338 2 C s
227 -7.999415 9 O s 39 7.119448 2 C s
14 -6.812687 1 O s 159 -6.582192 6 C s
97 6.247039 4 C s 155 5.977110 6 C s
130 -5.373541 5 C s 285 -4.273084 11 N s
Vector 112 Occ=0.000000D+00 E= 4.840439D-01
MO Center= 2.3D-01, 2.9D-01, -2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.857353 4 C s 43 -12.107529 2 C s
159 -8.923973 6 C s 133 7.798496 5 C pz
126 -5.331285 5 C s 344 5.202489 16 H s
161 -5.092322 6 C py 103 -4.692669 4 C py
162 4.644025 6 C pz 131 4.410698 5 C px
Vector 113 Occ=0.000000D+00 E= 5.020645D-01
MO Center= 2.1D-02, -1.4D-01, -3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.689800 8 C s 130 -13.514808 5 C s
159 -11.372174 6 C s 194 9.251950 8 C s
227 -9.208567 9 O s 161 7.789456 6 C py
43 7.182477 2 C s 200 5.786556 8 C py
256 -5.394573 10 O s 285 4.365598 11 N s
center of mass
--------------
x = -0.10762253 y = -0.02385622 z = 0.09079703
moments of inertia (a.u.)
------------------
1493.708517295135 531.325492338768 435.783463579878
531.325492338768 1559.746232145070 -319.520883706405
435.783463579878 -319.520883706405 2243.721221835942
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.158393 2.227515 2.227515 -2.296637
1 0 1 0 0.189829 -0.606627 -0.606627 1.403083
1 0 0 1 -1.080094 -2.132826 -2.132826 3.185557
2 2 0 0 -40.755117 -337.539248 -337.539248 634.323379
2 1 1 0 3.934987 136.669438 136.669438 -269.403889
2 1 0 1 5.804253 113.057033 113.057033 -220.309813
2 0 2 0 -54.424227 -310.887581 -310.887581 567.350935
2 0 1 1 -6.829603 -79.244657 -79.244657 151.659711
2 0 0 2 -47.042534 -134.194027 -134.194027 221.345521
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.426291 0.194999 2.729762 -0.000382 -0.000222 -0.000681
2 C -2.974200 2.371663 1.500076 0.000162 -0.000326 -0.000279
3 O -3.224836 4.382918 2.532723 0.000243 0.000286 0.000174
4 C -2.095915 2.120672 -1.230764 0.000160 -0.000361 0.001645
5 C 0.793817 1.932442 -1.482436 0.000017 0.000263 -0.000468
6 C 2.093057 -0.179722 0.052444 0.000178 0.000303 0.000684
7 H 1.638117 0.059490 2.049528 -0.000530 -0.000493 0.000137
8 C 1.049528 -2.778773 -0.714575 -0.001229 0.000535 0.000869
9 O -1.069283 -3.472915 -0.190950 0.000946 0.000367 -0.000241
10 O 2.632564 -4.200973 -2.042886 0.001083 0.000345 -0.000378
11 N 4.835113 -0.143768 -0.391346 -0.000809 0.000307 0.000239
12 H -2.918690 -1.258752 1.699781 0.000219 0.000397 0.000213
13 H -2.712928 3.819129 -2.210853 -0.000152 -0.000134 -0.000029
14 H -2.998476 0.507224 -2.134104 -0.000035 0.000318 -0.000579
15 H 1.638806 3.718522 -0.890437 0.000500 -0.000018 -0.000689
16 H 1.257187 1.672549 -3.477537 -0.000369 -0.000436 0.000122
17 H 4.221569 -3.233457 -2.111130 0.000276 -0.000595 -0.000574
18 H 5.829424 -0.394907 1.222049 0.000047 -0.000504 0.000606
19 H 5.407600 1.489737 -1.199976 -0.000325 -0.000033 -0.000770
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.07 |
----------------------------------------
| WALL | 0.01 | 11.10 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -551.83495579 -6.8D-05 0.00151 0.00031 0.02450 0.08295 1298.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34440 -0.00034
2 Stretch 1 12 0.98032 -0.00037
3 Stretch 2 3 1.20373 0.00030
4 Stretch 2 4 1.52380 -0.00060
5 Stretch 4 5 1.53820 -0.00017
6 Stretch 4 13 1.08785 -0.00005
7 Stretch 4 14 1.08885 0.00002
8 Stretch 5 6 1.54327 -0.00004
9 Stretch 5 15 1.09151 -0.00001
10 Stretch 5 16 1.09255 -0.00015
11 Stretch 6 7 1.09125 0.00019
12 Stretch 6 8 1.53665 -0.00089
13 Stretch 6 11 1.47004 -0.00109
14 Stretch 8 9 1.21196 -0.00104
15 Stretch 8 10 1.32749 0.00151
16 Stretch 10 17 0.98513 -0.00005
17 Stretch 11 18 1.01165 0.00060
18 Stretch 11 19 1.01099 0.00020
19 Bend 1 2 3 121.21156 0.00018
20 Bend 1 2 4 116.01606 -0.00030
21 Bend 2 1 12 110.76085 -0.00015
22 Bend 2 4 5 113.01501 0.00009
23 Bend 2 4 13 106.77273 0.00001
24 Bend 2 4 14 110.54259 0.00005
25 Bend 3 2 4 122.76510 0.00012
26 Bend 4 5 6 116.37355 -0.00008
27 Bend 4 5 15 109.04658 0.00010
28 Bend 4 5 16 108.35683 0.00002
29 Bend 5 4 13 108.09577 -0.00004
30 Bend 5 4 14 110.32112 -0.00001
31 Bend 5 6 7 109.11069 0.00005
32 Bend 5 6 8 110.43329 0.00014
33 Bend 5 6 11 110.26058 -0.00005
34 Bend 6 5 15 107.07233 -0.00003
35 Bend 6 5 16 108.50729 0.00004
36 Bend 6 8 9 122.91101 -0.00000
37 Bend 6 8 10 114.86699 -0.00005
38 Bend 6 11 18 112.13936 -0.00014
39 Bend 6 11 19 111.99121 -0.00013
40 Bend 7 6 8 106.28092 0.00004
41 Bend 7 6 11 111.77547 0.00013
42 Bend 8 6 11 108.91118 -0.00031
43 Bend 8 10 17 105.27186 0.00085
44 Bend 9 8 10 122.21061 0.00005
45 Bend 13 4 14 107.87193 -0.00010
46 Bend 15 5 16 107.12167 -0.00005
47 Bend 18 11 19 108.28069 0.00031
48 Torsion 1 2 4 5 -89.43504 -0.00011
49 Torsion 1 2 4 13 151.84742 -0.00012
50 Torsion 1 2 4 14 34.76729 -0.00002
51 Torsion 2 4 5 6 54.93078 -0.00008
52 Torsion 2 4 5 15 -66.25686 -0.00006
53 Torsion 2 4 5 16 177.46639 -0.00007
54 Torsion 3 2 1 12 -172.42567 0.00012
55 Torsion 3 2 4 5 89.59329 -0.00008
56 Torsion 3 2 4 13 -29.12425 -0.00009
57 Torsion 3 2 4 14 -146.20438 0.00001
58 Torsion 4 2 1 12 6.61898 0.00015
59 Torsion 4 5 6 7 -57.39811 0.00015
60 Torsion 4 5 6 8 59.07058 0.00031
61 Torsion 4 5 6 11 179.48143 -0.00001
62 Torsion 5 6 8 9 -70.54653 -0.00013
63 Torsion 5 6 8 10 108.24940 -0.00021
64 Torsion 5 6 11 18 137.48523 0.00011
65 Torsion 5 6 11 19 15.51209 -0.00010
66 Torsion 6 5 4 13 172.87770 -0.00004
67 Torsion 6 5 4 14 -69.39266 -0.00020
68 Torsion 6 8 10 17 4.12830 -0.00003
69 Torsion 7 6 5 15 64.83156 0.00020
70 Torsion 7 6 5 16 -179.85499 0.00015
71 Torsion 7 6 8 9 47.66851 0.00003
72 Torsion 7 6 8 10 -133.53556 -0.00005
73 Torsion 7 6 11 18 15.93402 -0.00001
74 Torsion 7 6 11 19 -106.03912 -0.00022
75 Torsion 8 6 5 15 -178.69976 0.00036
76 Torsion 8 6 5 16 -63.38630 0.00031
77 Torsion 8 6 11 18 -101.19344 0.00005
78 Torsion 8 6 11 19 136.83342 -0.00015
79 Torsion 9 8 6 11 168.23761 0.00003
80 Torsion 9 8 10 17 -177.06641 -0.00010
81 Torsion 10 8 6 11 -12.96646 -0.00004
82 Torsion 11 6 5 15 -58.28891 0.00004
83 Torsion 11 6 5 16 57.02455 -0.00001
84 Torsion 13 4 5 15 51.69006 -0.00002
85 Torsion 13 4 5 16 -64.58669 -0.00003
86 Torsion 14 4 5 15 169.41970 -0.00018
87 Torsion 14 4 5 16 53.14294 -0.00019
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.42804E-06
Largest S eigenvalue : 6.42804E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1285.9
Time prior to 1st pass: 1285.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8348513769 -1.12D+03 1.19D-04 9.47D-04 1291.6
d= 0,ls=0.0,diis 2 -551.8350103381 -1.59D-04 1.71D-05 1.46D-05 1297.2
d= 0,ls=0.0,diis 3 -551.8350115404 -1.20D-06 8.64D-06 1.15D-05 1302.8
d= 0,ls=0.0,diis 4 -551.8350123015 -7.61D-07 3.03D-06 3.25D-06 1308.4
Total DFT energy = -551.835012301486
One electron energy = -1882.035894946716
Coulomb energy = 832.886304747674
Exchange-Corr. energy = -71.874779071654
Nuclear repulsion energy = 569.189356969211
Numeric. integr. density = 78.000055888406
Total iterative time = 22.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020436D+01
MO Center= -1.1D+00, 1.1D+00, -6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565210 4 C s 89 0.452876 4 C s
Vector 11 Occ=2.000000D+00 E=-1.137443D+00
MO Center= 8.3D-01, -1.9D+00, -6.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.407520 10 O s 252 0.251763 10 O s
219 0.250047 9 O s 190 0.227190 8 C s
Vector 12 Occ=2.000000D+00 E=-1.100065D+00
MO Center= -1.7D+00, 8.2D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.401479 1 O s 64 0.260644 3 O s
10 0.244513 1 O s 35 0.230179 2 C s
68 0.156329 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055650D+00
MO Center= 2.5D-01, -1.7D+00, -3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.412961 9 O s 248 -0.307093 10 O s
223 0.299732 9 O s 252 -0.195318 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019199D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402754 3 O s 6 -0.330633 1 O s
68 0.278110 3 O s 10 -0.211199 1 O s
Vector 15 Occ=2.000000D+00 E=-9.480892D-01
MO Center= 2.1D+00, -3.1D-03, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.432511 11 N s 151 0.225244 6 C s
281 0.223949 11 N s 273 -0.150410 11 N s
Vector 16 Occ=2.000000D+00 E=-8.254802D-01
MO Center= 1.7D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313377 5 C s 93 0.264691 4 C s
277 -0.176061 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434050D-01
MO Center= 3.7D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.293345 6 C s 93 -0.264461 4 C s
277 -0.163256 11 N s 190 0.156361 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735588D-01
MO Center= 1.9D-01, 4.4D-01, -4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298694 5 C s 190 -0.187224 8 C s
93 -0.173533 4 C s 35 -0.158209 2 C s
Vector 19 Occ=2.000000D+00 E=-6.362175D-01
MO Center= 9.8D-01, -1.6D+00, -6.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.270361 10 O px 190 -0.198409 8 C s
245 0.184946 10 O px 253 0.177234 10 O px
Vector 20 Occ=2.000000D+00 E=-6.115295D-01
MO Center= -1.3D+00, 1.9D-01, 8.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289142 1 O py 35 0.239460 2 C s
4 0.197599 1 O py 12 0.184608 1 O py
Vector 21 Occ=2.000000D+00 E=-5.654588D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157720 8 C s
Vector 22 Occ=2.000000D+00 E=-5.519256D-01
MO Center= 1.4D+00, 1.8D-01, -6.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.175873 11 N pz 362 0.166982 18 H s
Vector 23 Occ=2.000000D+00 E=-5.288558D-01
MO Center= 1.0D+00, -1.5D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.207677 11 N px 152 0.189490 6 C px
Vector 24 Occ=2.000000D+00 E=-5.117446D-01
MO Center= -3.0D-01, 4.1D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.173515 2 C s
Vector 25 Occ=2.000000D+00 E=-4.999900D-01
MO Center= 1.0D-01, -3.8D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.183708 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781233D-01
MO Center= 2.5D-01, -1.0D+00, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190439 8 C px 223 0.181231 9 O s
220 -0.172324 9 O px 251 0.155650 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.630026D-01
MO Center= -4.6D-01, -1.1D-01, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.239290 4 C s 159 -0.186834 6 C s
9 -0.151890 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.568059D-01
MO Center= -7.2D-01, 9.6D-01, 5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.170655 4 C s 36 0.159174 2 C px
Vector 29 Occ=2.000000D+00 E=-4.470123D-01
MO Center= -5.9D-01, 9.5D-01, 3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.189025 3 O s 66 0.180596 3 O py
Vector 30 Occ=2.000000D+00 E=-4.226064D-01
MO Center= -5.0D-02, -1.1D-01, -2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.149194 5 C s 125 0.148411 5 C pz
159 -0.145377 6 C s
Vector 31 Occ=2.000000D+00 E=-4.091141D-01
MO Center= -2.0D-01, 1.2D-02, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.215980 6 C s 130 0.185752 5 C s
198 -0.184685 8 C s 250 0.183091 10 O py
Vector 32 Occ=2.000000D+00 E=-3.967014D-01
MO Center= -7.5D-02, 4.1D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.183985 8 C s
Vector 33 Occ=2.000000D+00 E=-3.879295D-01
MO Center= -8.7D-02, 5.1D-01, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.189339 5 C px 94 0.173441 4 C px
Vector 34 Occ=2.000000D+00 E=-3.643835D-01
MO Center= -1.1D+00, 6.6D-01, 3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.245496 1 O pz 13 0.196218 1 O pz
5 0.170196 1 O pz 10 0.164497 1 O s
Vector 35 Occ=2.000000D+00 E=-3.508073D-01
MO Center= 3.6D-01, -1.8D+00, -5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.337031 4 C s 159 -0.317218 6 C s
222 -0.265248 9 O pz 251 0.251625 10 O pz
226 -0.234378 9 O pz 255 0.230571 10 O pz
218 -0.181175 9 O pz 130 -0.175409 5 C s
247 0.171585 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.347193D-01
MO Center= 1.3D+00, -6.5D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.199595 11 N py 283 0.197318 11 N py
221 0.194752 9 O py 280 0.186103 11 N pz
225 0.182282 9 O py 284 0.176181 11 N pz
281 -0.155210 11 N s
Vector 37 Occ=2.000000D+00 E=-3.202846D-01
MO Center= -1.6D+00, 1.0D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.281602 3 O px 7 0.264260 1 O px
11 0.253509 1 O px 69 -0.243414 3 O px
61 -0.192522 3 O px 3 0.181263 1 O px
Vector 38 Occ=2.000000D+00 E=-2.979383D-01
MO Center= 6.4D-01, -8.5D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253537 9 O py 225 0.241320 9 O py
217 0.176110 9 O py 279 -0.169322 11 N py
283 -0.162426 11 N py
Vector 39 Occ=2.000000D+00 E=-2.766797D-01
MO Center= -1.6D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.421670 4 C s 67 -0.343567 3 O pz
71 -0.313119 3 O pz 159 -0.261641 6 C s
63 -0.237928 3 O pz 43 -0.190514 2 C s
66 0.154811 3 O py
Vector 40 Occ=0.000000D+00 E=-3.730381D-02
MO Center= 2.3D+00, 2.9D-01, -4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.435998 6 C s 43 1.160192 2 C s
130 1.124126 5 C s 364 -0.779657 18 H s
160 0.751550 6 C px 334 -0.628706 15 H s
374 -0.621436 19 H s 178 -0.574982 7 H s
155 0.491931 6 C s 281 0.483946 11 N s
Vector 41 Occ=0.000000D+00 E=-3.194549D-02
MO Center= 1.2D+00, -1.0D+00, -2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.607180 6 C s 374 -0.513010 19 H s
364 -0.474304 18 H s 101 -0.408698 4 C s
130 0.406659 5 C s 160 0.400049 6 C px
197 -0.387417 8 C pz 162 -0.380989 6 C pz
178 0.380803 7 H s 281 0.349101 11 N s
Vector 42 Occ=0.000000D+00 E=-1.496725D-02
MO Center= 4.2D-02, 9.9D-01, -7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.951494 4 C s 344 -1.548834 16 H s
198 1.271079 8 C s 314 -1.118005 13 H s
159 -1.107224 6 C s 178 0.848146 7 H s
364 0.776418 18 H s 133 -0.701164 5 C pz
161 0.513086 6 C py 162 -0.438894 6 C pz
Vector 43 Occ=0.000000D+00 E=-4.191345D-04
MO Center= 1.4D+00, 5.3D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.932473 8 C s 374 1.647600 19 H s
178 -1.577357 7 H s 130 -1.134276 5 C s
334 1.138384 15 H s 324 -1.037644 14 H s
162 0.895731 6 C pz 133 -0.790926 5 C pz
161 0.774937 6 C py 131 -0.716253 5 C px
Vector 44 Occ=0.000000D+00 E= 5.577896D-03
MO Center= -1.2D+00, 9.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.163033 8 C s 101 3.036548 4 C s
159 -1.917373 6 C s 344 -1.143153 16 H s
131 1.129332 5 C px 178 -1.013398 7 H s
161 0.969427 6 C py 314 -0.970300 13 H s
43 0.914481 2 C s 200 0.908735 8 C py
Vector 45 Occ=0.000000D+00 E= 6.748376D-03
MO Center= 1.7D+00, 3.7D-02, -8.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.289774 8 C s 354 -1.905744 17 H s
178 1.595872 7 H s 130 -1.517442 5 C s
314 1.484145 13 H s 334 1.371674 15 H s
159 -1.173244 6 C s 344 -1.075195 16 H s
103 -1.003223 4 C py 199 0.919672 8 C px
Vector 46 Occ=0.000000D+00 E= 2.740366D-02
MO Center= 1.1D+00, 4.7D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.533942 4 C s 159 -3.942795 6 C s
160 2.752860 6 C px 178 2.312999 7 H s
364 -2.175252 18 H s 334 1.808233 15 H s
43 -1.731915 2 C s 132 -1.638003 5 C py
314 -1.632433 13 H s 131 1.217660 5 C px
Vector 47 Occ=0.000000D+00 E= 3.215492D-02
MO Center= -3.7D-01, 3.9D-01, -8.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.577204 6 C s 101 -5.487786 4 C s
130 4.086312 5 C s 324 3.590262 14 H s
314 -3.003861 13 H s 103 2.956414 4 C py
344 -2.786234 16 H s 198 -2.668651 8 C s
374 2.190739 19 H s 131 -1.788029 5 C px
Vector 48 Occ=0.000000D+00 E= 3.319430D-02
MO Center= 8.6D-01, 2.9D-01, -1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.192071 8 C s 344 3.959880 16 H s
130 -3.112774 5 C s 314 -3.026529 13 H s
334 -2.437514 15 H s 43 2.334016 2 C s
354 -2.205422 17 H s 178 2.088295 7 H s
133 2.020524 5 C pz 101 -1.860061 4 C s
Vector 49 Occ=0.000000D+00 E= 4.468050D-02
MO Center= 3.3D-01, 1.2D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.977185 2 C s 198 5.661987 8 C s
101 -5.388981 4 C s 130 -4.603398 5 C s
334 4.132036 15 H s 324 3.378980 14 H s
161 3.121133 6 C py 103 2.804200 4 C py
314 -2.532181 13 H s 178 -2.278874 7 H s
Vector 50 Occ=0.000000D+00 E= 5.235336D-02
MO Center= 2.1D-01, -4.5D-02, 7.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.126873 2 C s 334 3.575765 15 H s
178 -3.501940 7 H s 131 3.406171 5 C px
132 -3.108591 5 C py 324 2.789393 14 H s
103 2.533213 4 C py 162 2.481863 6 C pz
160 -2.413168 6 C px 285 2.299396 11 N s
Vector 51 Occ=0.000000D+00 E= 6.115875D-02
MO Center= 4.0D-01, 5.1D-01, 8.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.480730 2 C s 285 -4.643467 11 N s
160 3.638229 6 C px 159 3.238658 6 C s
101 -2.985475 4 C s 131 2.693596 5 C px
344 -2.682060 16 H s 364 -2.590796 18 H s
314 2.559061 13 H s 304 -2.126709 12 H s
Vector 52 Occ=0.000000D+00 E= 7.373993D-02
MO Center= 9.4D-01, 1.7D-01, -3.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.495459 11 N s 178 4.966353 7 H s
101 -4.571930 4 C s 160 -4.139249 6 C px
374 3.166420 19 H s 131 -2.870840 5 C px
130 -2.793111 5 C s 198 -2.671764 8 C s
162 -2.628717 6 C pz 200 -1.864535 8 C py
Vector 53 Occ=0.000000D+00 E= 8.185435D-02
MO Center= -7.6D-01, 4.8D-01, -3.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.395263 4 C s 43 -8.859342 2 C s
324 -3.223548 14 H s 130 3.201632 5 C s
45 3.006696 2 C py 103 -2.864173 4 C py
104 2.639061 4 C pz 200 -2.545357 8 C py
314 2.432080 13 H s 46 2.416007 2 C pz
Vector 54 Occ=0.000000D+00 E= 8.469258D-02
MO Center= 3.1D-02, -1.7D-01, -3.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.865131 4 C s 159 -8.839997 6 C s
43 -6.912806 2 C s 160 -6.087507 6 C px
285 3.965122 11 N s 131 3.650504 5 C px
324 2.864894 14 H s 314 -2.790663 13 H s
199 2.363241 8 C px 46 2.211303 2 C pz
Vector 55 Occ=0.000000D+00 E= 8.817246D-02
MO Center= 1.4D-01, 3.3D-01, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.537730 8 C s 43 6.522366 2 C s
161 5.295304 6 C py 104 -4.861067 4 C pz
130 -3.990733 5 C s 101 -2.836059 4 C s
324 -2.800831 14 H s 285 -2.487190 11 N s
200 2.365742 8 C py 199 2.241496 8 C px
Vector 56 Occ=0.000000D+00 E= 9.262340D-02
MO Center= 3.0D-01, -6.8D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.768727 8 C s 159 -7.984404 6 C s
130 -6.318209 5 C s 101 5.123545 4 C s
200 4.358198 8 C py 43 3.397891 2 C s
102 2.146547 4 C px 201 1.854773 8 C pz
160 1.840860 6 C px 227 -1.665572 9 O s
Vector 57 Occ=0.000000D+00 E= 9.856356D-02
MO Center= -2.8D-01, 7.5D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.462801 8 C s 130 -7.631271 5 C s
43 6.193658 2 C s 161 5.400485 6 C py
159 -4.494365 6 C s 101 -4.356509 4 C s
46 -3.424715 2 C pz 200 3.135545 8 C py
160 -2.608317 6 C px 314 -2.046426 13 H s
Vector 58 Occ=0.000000D+00 E= 1.029290D-01
MO Center= 1.3D-01, 1.2D+00, -6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.188087 4 C s 159 -6.447678 6 C s
131 5.821958 5 C px 198 5.768308 8 C s
334 -4.784921 15 H s 344 -3.282864 16 H s
43 2.943887 2 C s 314 -2.845019 13 H s
103 2.449348 4 C py 102 1.996865 4 C px
Vector 59 Occ=0.000000D+00 E= 1.056870D-01
MO Center= 5.6D-02, -3.8D-01, -5.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.471429 4 C s 159 -14.441543 6 C s
198 10.876542 8 C s 130 -9.182316 5 C s
162 7.679525 6 C pz 160 -5.750928 6 C px
285 5.088513 11 N s 178 -4.938688 7 H s
131 4.830558 5 C px 43 -4.656885 2 C s
Vector 60 Occ=0.000000D+00 E= 1.103736D-01
MO Center= 6.2D-01, 5.9D-02, 8.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.004463 6 C s 101 -11.534046 4 C s
43 9.656425 2 C s 130 8.052281 5 C s
178 -7.432961 7 H s 162 3.550761 6 C pz
131 -3.503446 5 C px 198 -3.239100 8 C s
133 -2.752246 5 C pz 102 -2.472479 4 C px
Vector 61 Occ=0.000000D+00 E= 1.183179D-01
MO Center= 7.3D-01, 5.5D-02, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.026241 8 C s 43 -12.604827 2 C s
101 8.032558 4 C s 159 -7.746488 6 C s
161 6.504983 6 C py 104 6.017193 4 C pz
133 -4.754917 5 C pz 178 4.778653 7 H s
131 -4.332514 5 C px 130 -4.272955 5 C s
Vector 62 Occ=0.000000D+00 E= 1.293550D-01
MO Center= -1.1D-01, 8.1D-01, -9.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.806493 4 C s 178 -7.103127 7 H s
162 7.034660 6 C pz 131 6.324595 5 C px
132 -5.850293 5 C py 198 -5.631923 8 C s
344 -5.424835 16 H s 334 5.253351 15 H s
159 -4.611790 6 C s 133 -4.427405 5 C pz
Vector 63 Occ=0.000000D+00 E= 1.310036D-01
MO Center= -1.5D-02, 5.7D-01, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.905661 8 C s 159 -17.139769 6 C s
130 -14.645987 5 C s 101 8.989030 4 C s
161 7.747682 6 C py 103 -6.873956 4 C py
314 6.443209 13 H s 200 5.837594 8 C py
334 -5.540140 15 H s 132 5.294550 5 C py
Vector 64 Occ=0.000000D+00 E= 1.343701D-01
MO Center= 2.4D-01, 5.2D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.743366 6 C s 131 -7.106459 5 C px
102 -6.834203 4 C px 101 -6.480363 4 C s
130 6.357176 5 C s 43 -5.875960 2 C s
285 -5.341461 11 N s 46 5.078203 2 C pz
160 4.945114 6 C px 103 4.495485 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376573D-01
MO Center= 4.7D-01, 2.3D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.091167 4 C s 324 -4.973679 14 H s
160 4.448932 6 C px 162 3.953243 6 C pz
199 -3.577066 8 C px 103 -3.236341 4 C py
344 -3.191802 16 H s 285 -3.113308 11 N s
45 2.869638 2 C py 130 2.789502 5 C s
Vector 66 Occ=0.000000D+00 E= 1.417246D-01
MO Center= -4.3D-01, 1.7D-01, -7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.526014 8 C s 324 9.720174 14 H s
161 9.518966 6 C py 133 -7.086364 5 C pz
43 -6.167205 2 C s 178 -5.676078 7 H s
344 -5.517179 16 H s 130 -5.121188 5 C s
162 5.057113 6 C pz 199 4.747433 8 C px
Vector 67 Occ=0.000000D+00 E= 1.440395D-01
MO Center= 2.3D-01, 6.2D-01, -7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.199322 4 C s 159 -14.975677 6 C s
198 9.262567 8 C s 130 -8.491203 5 C s
160 5.093830 6 C px 344 3.644501 16 H s
314 -3.588449 13 H s 43 -3.263496 2 C s
162 2.861349 6 C pz 199 2.507703 8 C px
Vector 68 Occ=0.000000D+00 E= 1.479175D-01
MO Center= 2.9D-01, -2.9D-02, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.909158 4 C s 43 -22.670817 2 C s
46 6.996016 2 C pz 159 -6.548286 6 C s
104 6.513741 4 C pz 130 6.424904 5 C s
314 3.361432 13 H s 198 -3.250851 8 C s
44 -3.184396 2 C px 133 3.078274 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.518338D-01
MO Center= 9.8D-01, -6.9D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.398390 5 C s 198 -11.465466 8 C s
159 11.016019 6 C s 43 -8.512328 2 C s
285 -4.997895 11 N s 131 -4.132084 5 C px
160 3.617223 6 C px 200 -3.218024 8 C py
161 -2.905549 6 C py 104 2.851527 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.590394D-01
MO Center= -4.8D-01, 7.5D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.480873 2 C s 102 9.020678 4 C px
130 -9.026556 5 C s 132 -7.758859 5 C py
334 6.996496 15 H s 101 -6.592333 4 C s
160 5.765530 6 C px 198 -5.513684 8 C s
45 -5.376097 2 C py 304 -5.345446 12 H s
Vector 71 Occ=0.000000D+00 E= 1.602567D-01
MO Center= 2.5D-01, 6.1D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -14.439896 8 C s 43 14.069061 2 C s
161 -9.830233 6 C py 103 -7.455264 4 C py
102 6.789874 4 C px 133 6.745524 5 C pz
314 6.073877 13 H s 104 -4.956747 4 C pz
334 -4.804368 15 H s 46 -4.730320 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.750928D-01
MO Center= 1.7D+00, 1.2D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.053687 2 C s 198 5.463786 8 C s
178 -4.911921 7 H s 364 4.066373 18 H s
104 -3.763591 4 C pz 288 -3.772028 11 N pz
101 -3.665637 4 C s 314 -3.368628 13 H s
130 -3.148769 5 C s 162 2.640176 6 C pz
Vector 73 Occ=0.000000D+00 E= 1.823007D-01
MO Center= 9.7D-01, 6.1D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.525485 6 C s 130 18.275622 5 C s
101 -17.906381 4 C s 198 -17.050091 8 C s
131 -11.753816 5 C px 43 -10.359849 2 C s
102 -9.101976 4 C px 178 -5.509251 7 H s
161 -4.265980 6 C py 200 -3.896190 8 C py
Vector 74 Occ=0.000000D+00 E= 1.908981D-01
MO Center= 1.3D-01, 3.8D-01, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.850087 4 C s 159 -29.895553 6 C s
131 17.790692 5 C px 43 -13.200109 2 C s
132 -11.602792 5 C py 102 10.984690 4 C px
285 11.006846 11 N s 162 9.782338 6 C pz
130 -8.181102 5 C s 160 -6.405593 6 C px
Vector 75 Occ=0.000000D+00 E= 1.968463D-01
MO Center= -2.1D-01, 2.1D-01, -9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.614619 4 C s 159 -19.836960 6 C s
198 19.444329 8 C s 130 -9.506420 5 C s
43 -8.444805 2 C s 162 7.129269 6 C pz
131 7.019235 5 C px 178 -6.097710 7 H s
104 5.996144 4 C pz 160 5.017779 6 C px
Vector 76 Occ=0.000000D+00 E= 2.043542D-01
MO Center= 3.8D-02, -2.4D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.936805 4 C s 198 -18.759317 8 C s
43 -13.277193 2 C s 161 -13.063999 6 C py
130 10.776300 5 C s 131 7.281499 5 C px
133 6.154549 5 C pz 162 4.883209 6 C pz
46 3.799647 2 C pz 132 -3.575894 5 C py
Vector 77 Occ=0.000000D+00 E= 2.105886D-01
MO Center= 1.1D+00, 8.7D-02, 5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.027927 4 C s 43 -15.445946 2 C s
198 12.177382 8 C s 159 -10.880117 6 C s
162 10.594993 6 C pz 178 -6.896056 7 H s
131 6.238319 5 C px 199 5.215970 8 C px
155 4.497826 6 C s 285 -4.203096 11 N s
Vector 78 Occ=0.000000D+00 E= 2.166401D-01
MO Center= -1.8D-01, 4.6D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.701620 8 C s 43 16.948040 2 C s
101 -14.836450 4 C s 130 -10.291897 5 C s
104 -9.749042 4 C pz 132 8.654969 5 C py
133 6.573800 5 C pz 334 -5.868441 15 H s
200 5.457612 8 C py 344 4.032162 16 H s
Vector 79 Occ=0.000000D+00 E= 2.260840D-01
MO Center= 1.3D-01, 3.5D-01, 7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.643432 8 C s 159 -15.283225 6 C s
101 14.307748 4 C s 161 12.473192 6 C py
130 -10.403153 5 C s 43 -8.826426 2 C s
285 -6.116505 11 N s 200 5.388219 8 C py
103 5.193596 4 C py 133 -4.120482 5 C pz
Vector 80 Occ=0.000000D+00 E= 2.295992D-01
MO Center= -3.8D-01, -6.2D-01, 5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.328454 4 C s 198 -9.913519 8 C s
161 -7.920553 6 C py 133 6.353744 5 C pz
131 5.557899 5 C px 159 -5.490113 6 C s
162 -4.700845 6 C pz 178 4.662427 7 H s
102 3.991699 4 C px 39 -3.474544 2 C s
Vector 81 Occ=0.000000D+00 E= 2.371481D-01
MO Center= 8.3D-01, -2.5D-01, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.417742 6 C s 130 12.300742 5 C s
198 -11.390057 8 C s 102 -5.454120 4 C px
126 -5.080582 5 C s 101 -5.043484 4 C s
161 -4.721640 6 C py 103 3.705913 4 C py
131 -3.382533 5 C px 194 -3.208943 8 C s
Vector 82 Occ=0.000000D+00 E= 2.419012D-01
MO Center= -3.9D-01, 9.6D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.707989 2 C s 130 -18.698814 5 C s
159 -13.723128 6 C s 131 13.282454 5 C px
102 10.937673 4 C px 104 -10.907287 4 C pz
46 -9.333757 2 C pz 198 6.180829 8 C s
44 5.830186 2 C px 14 -5.474003 1 O s
Vector 83 Occ=0.000000D+00 E= 2.512932D-01
MO Center= 2.3D-01, -5.6D-02, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.610203 6 C s 101 17.179804 4 C s
285 10.921208 11 N s 43 -10.443866 2 C s
130 -9.356820 5 C s 103 -6.944881 4 C py
178 6.590176 7 H s 132 6.417000 5 C py
160 -6.319807 6 C px 334 -5.494251 15 H s
Vector 84 Occ=0.000000D+00 E= 2.635026D-01
MO Center= 1.4D-01, -1.2D-01, 5.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.564663 8 C s 101 10.956691 4 C s
43 -9.800946 2 C s 162 6.770643 6 C pz
159 -6.287997 6 C s 178 -6.204122 7 H s
104 5.933790 4 C pz 161 4.646346 6 C py
155 4.152797 6 C s 314 3.680106 13 H s
Vector 85 Occ=0.000000D+00 E= 2.712240D-01
MO Center= 1.4D-01, -1.2D+00, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.079206 8 C s 159 -20.576121 6 C s
130 -16.232773 5 C s 101 14.902390 4 C s
200 7.578231 8 C py 285 5.653875 11 N s
126 -5.308351 5 C s 227 -4.335922 9 O s
344 4.088583 16 H s 324 -3.943363 14 H s
Vector 86 Occ=0.000000D+00 E= 2.739028D-01
MO Center= -7.7D-01, 7.9D-02, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.775826 4 C s 159 -26.423244 6 C s
43 -15.374570 2 C s 130 -10.052032 5 C s
198 8.625188 8 C s 131 8.159003 5 C px
132 -7.444433 5 C py 285 7.137980 11 N s
103 6.561593 4 C py 104 6.175403 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.772657D-01
MO Center= 5.0D-01, -4.9D-01, 9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.682107 4 C s 159 -23.239682 6 C s
198 19.096129 8 C s 285 17.092573 11 N s
43 -16.081517 2 C s 130 -14.329701 5 C s
160 -14.192509 6 C px 162 11.910333 6 C pz
199 8.822875 8 C px 161 7.499082 6 C py
Vector 88 Occ=0.000000D+00 E= 2.819015D-01
MO Center= 4.5D-01, -1.1D+00, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.757285 4 C s 159 -22.662900 6 C s
198 16.663094 8 C s 130 -11.584741 5 C s
43 -8.075086 2 C s 162 7.696555 6 C pz
200 6.777532 8 C py 161 6.147808 6 C py
131 4.989426 5 C px 178 -4.004831 7 H s
Vector 89 Occ=0.000000D+00 E= 2.857156D-01
MO Center= -2.2D-02, 9.4D-03, 3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.593321 8 C s 130 -6.566544 5 C s
103 -6.118939 4 C py 43 5.519455 2 C s
131 -5.216645 5 C px 161 4.849440 6 C py
159 -4.759683 6 C s 285 4.231970 11 N s
126 -3.948053 5 C s 314 3.426120 13 H s
Vector 90 Occ=0.000000D+00 E= 2.920498D-01
MO Center= -1.1D+00, -5.8D-03, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.237509 4 C s 159 -18.708130 6 C s
198 15.599916 8 C s 43 -12.063367 2 C s
130 -11.165186 5 C s 160 7.501893 6 C px
161 5.537844 6 C py 200 4.599928 8 C py
104 3.498316 4 C pz 285 3.305294 11 N s
Vector 91 Occ=0.000000D+00 E= 2.973718D-01
MO Center= -1.6D-02, -1.5D+00, -6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.860322 4 C s 162 8.031857 6 C pz
159 -7.450053 6 C s 285 6.518846 11 N s
201 -3.960837 8 C pz 43 -3.775308 2 C s
178 -3.600470 7 H s 130 -3.463062 5 C s
303 -3.460410 12 H s 161 -3.072755 6 C py
Vector 92 Occ=0.000000D+00 E= 3.045257D-01
MO Center= -8.0D-01, 7.8D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.883292 4 C s 43 -30.995596 2 C s
159 -24.248855 6 C s 198 13.151147 8 C s
104 8.402989 4 C pz 46 7.237698 2 C pz
162 6.672699 6 C pz 103 -5.042726 4 C py
324 -4.727312 14 H s 131 4.691490 5 C px
Vector 93 Occ=0.000000D+00 E= 3.140482D-01
MO Center= -6.4D-01, 4.4D-01, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.697743 8 C s 159 -11.027900 6 C s
43 -9.968805 2 C s 161 9.926424 6 C py
160 -9.441150 6 C px 101 8.817107 4 C s
130 -8.541587 5 C s 103 6.607612 4 C py
162 5.304295 6 C pz 285 5.302524 11 N s
Vector 94 Occ=0.000000D+00 E= 3.181198D-01
MO Center= -8.0D-01, -3.9D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.842704 4 C s 159 -11.569384 6 C s
162 8.099905 6 C pz 102 6.978001 4 C px
131 6.227942 5 C px 103 -5.536720 4 C py
314 4.558100 13 H s 201 -4.402396 8 C pz
324 -3.301612 14 H s 303 3.134238 12 H s
Vector 95 Occ=0.000000D+00 E= 3.217996D-01
MO Center= -6.9D-01, -2.2D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.687345 8 C s 101 14.279845 4 C s
159 -11.651393 6 C s 160 11.149182 6 C px
285 -8.096882 11 N s 130 -6.668955 5 C s
256 -5.974054 10 O s 161 5.287852 6 C py
353 3.672611 17 H s 303 -3.493068 12 H s
Vector 96 Occ=0.000000D+00 E= 3.338553D-01
MO Center= -1.3D+00, 9.5D-01, 9.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.465054 4 C s 159 -9.609835 6 C s
178 7.768697 7 H s 162 -5.950554 6 C pz
46 -4.797725 2 C pz 102 4.491032 4 C px
334 -3.585801 15 H s 103 -3.531510 4 C py
160 2.824518 6 C px 131 2.613810 5 C px
Vector 97 Occ=0.000000D+00 E= 3.405158D-01
MO Center= -4.6D-01, 6.1D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.036655 11 N s 43 16.230130 2 C s
130 -8.989493 5 C s 160 -8.908531 6 C px
131 7.125397 5 C px 72 -5.122747 3 O s
104 -5.081155 4 C pz 303 5.082754 12 H s
159 -4.893911 6 C s 102 4.773818 4 C px
Vector 98 Occ=0.000000D+00 E= 3.553491D-01
MO Center= -2.0D-01, 2.1D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.825185 2 C s 130 -11.946495 5 C s
159 -10.996150 6 C s 102 5.656499 4 C px
162 5.497553 6 C pz 131 5.428763 5 C px
72 -5.126549 3 O s 198 4.284328 8 C s
324 3.588177 14 H s 178 -3.294752 7 H s
Vector 99 Occ=0.000000D+00 E= 3.634096D-01
MO Center= -3.3D-02, 4.5D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.390398 5 C s 198 -25.389692 8 C s
101 25.088693 4 C s 43 -23.781016 2 C s
159 17.674152 6 C s 132 -8.047517 5 C py
161 -8.020342 6 C py 178 -7.442055 7 H s
46 7.035717 2 C pz 104 6.755882 4 C pz
Vector 100 Occ=0.000000D+00 E= 3.677614D-01
MO Center= -1.3D-01, 6.9D-02, -2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.686411 4 C s 159 -13.789825 6 C s
285 8.478306 11 N s 14 -6.169420 1 O s
102 5.562910 4 C px 103 -5.296092 4 C py
131 5.164485 5 C px 256 5.113437 10 O s
130 -4.644375 5 C s 314 4.581771 13 H s
Vector 101 Occ=0.000000D+00 E= 3.798160D-01
MO Center= -6.2D-01, 5.8D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.330564 8 C s 161 8.340722 6 C py
130 -8.105947 5 C s 103 7.348195 4 C py
43 -6.610924 2 C s 162 6.460157 6 C pz
132 -5.558757 5 C py 159 -5.433109 6 C s
133 -5.181951 5 C pz 334 4.752336 15 H s
Vector 102 Occ=0.000000D+00 E= 3.858771D-01
MO Center= 2.5D-01, -7.6D-01, -6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.114156 4 C s 159 -19.551955 6 C s
256 15.388814 10 O s 198 -10.971538 8 C s
285 10.634500 11 N s 162 8.755076 6 C pz
131 8.284844 5 C px 130 -7.967337 5 C s
353 -7.570871 17 H s 102 7.040286 4 C px
Vector 103 Occ=0.000000D+00 E= 3.904538D-01
MO Center= 1.6D-02, -1.9D-01, 6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.897008 4 C s 159 -24.531717 6 C s
43 -17.359451 2 C s 285 9.886361 11 N s
131 9.787611 5 C px 198 -8.926064 8 C s
14 8.336788 1 O s 102 6.746915 4 C px
39 -6.613749 2 C s 303 -6.034007 12 H s
Vector 104 Occ=0.000000D+00 E= 3.959687D-01
MO Center= -5.1D-01, -2.4D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.508554 4 C s 159 -25.111200 6 C s
285 15.119526 11 N s 131 13.156353 5 C px
102 12.132469 4 C px 43 11.823912 2 C s
130 -11.737596 5 C s 14 -10.557743 1 O s
198 -8.386077 8 C s 132 -6.148124 5 C py
Vector 105 Occ=0.000000D+00 E= 4.165647D-01
MO Center= -8.7D-02, -3.7D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.475555 2 C s 101 -14.385700 4 C s
285 -13.688806 11 N s 14 -11.151558 1 O s
160 8.446342 6 C px 303 6.469588 12 H s
199 -5.707713 8 C px 256 5.167773 10 O s
46 -4.774893 2 C pz 104 -4.529693 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.269071D-01
MO Center= -3.8D-01, 2.4D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.367511 2 C s 103 7.673968 4 C py
130 -7.625215 5 C s 39 6.746130 2 C s
159 -6.342025 6 C s 14 -5.604738 1 O s
314 -5.246257 13 H s 131 5.169695 5 C px
227 5.185590 9 O s 72 -4.974920 3 O s
Vector 107 Occ=0.000000D+00 E= 4.402690D-01
MO Center= -9.1D-02, 4.0D-01, -2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -26.698217 8 C s 159 25.714100 6 C s
101 -19.772740 4 C s 130 18.355526 5 C s
97 -9.948550 4 C s 131 -8.336503 5 C px
200 -6.455664 8 C py 161 -5.705826 6 C py
227 4.127203 9 O s 39 3.588020 2 C s
Vector 108 Occ=0.000000D+00 E= 4.494731D-01
MO Center= 5.8D-01, 3.7D-01, -5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.364920 8 C s 132 6.478638 5 C py
126 6.087530 5 C s 161 6.061888 6 C py
194 5.763025 8 C s 200 5.787851 8 C py
256 -5.732454 10 O s 101 -5.691047 4 C s
227 -4.857964 9 O s 285 -4.866132 11 N s
Vector 109 Occ=0.000000D+00 E= 4.562169D-01
MO Center= -5.3D-01, 7.2D-01, 3.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.333968 3 O s 159 6.553185 6 C s
101 -6.450530 4 C s 43 -6.302198 2 C s
103 5.232558 4 C py 155 5.202369 6 C s
39 -4.594239 2 C s 162 3.943057 6 C pz
323 3.576824 14 H s 130 3.455044 5 C s
Vector 110 Occ=0.000000D+00 E= 4.723158D-01
MO Center= -3.6D-02, 7.1D-01, -4.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.200675 2 C s 155 9.095807 6 C s
194 -6.640591 8 C s 198 -5.233908 8 C s
132 -5.068691 5 C py 14 -4.950330 1 O s
133 -4.833832 5 C pz 227 4.823245 9 O s
162 4.416355 6 C pz 126 -4.328067 5 C s
Vector 111 Occ=0.000000D+00 E= 4.787337D-01
MO Center= -7.5D-01, 1.8D-01, -5.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.047090 2 C s 198 10.949313 8 C s
227 -8.079335 9 O s 39 7.361184 2 C s
14 -7.141715 1 O s 159 -6.242491 6 C s
97 6.203762 4 C s 155 6.022917 6 C s
130 -5.472847 5 C s 72 -4.292483 3 O s
Vector 112 Occ=0.000000D+00 E= 4.837951D-01
MO Center= 2.3D-01, 3.1D-01, -2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.191908 4 C s 43 -12.078383 2 C s
159 -9.145384 6 C s 133 7.867439 5 C pz
126 -5.294836 5 C s 344 5.222623 16 H s
161 -5.096616 6 C py 103 -4.690184 4 C py
162 4.617737 6 C pz 131 4.427303 5 C px
Vector 113 Occ=0.000000D+00 E= 5.014561D-01
MO Center= 2.7D-02, -1.3D-01, -3.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.588551 8 C s 130 -13.619633 5 C s
159 -11.566069 6 C s 194 9.144908 8 C s
227 -9.102610 9 O s 161 7.775074 6 C py
43 7.060518 2 C s 200 5.737213 8 C py
256 -5.335532 10 O s 285 4.492773 11 N s
center of mass
--------------
x = -0.11174021 y = -0.02367761 z = 0.09034806
moments of inertia (a.u.)
------------------
1491.826854464667 532.008879222530 436.400952230901
532.008879222530 1561.198401381760 -317.526927140407
436.400952230901 -317.526927140407 2245.369672589292
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.174746 2.377060 2.377060 -2.579373
1 0 1 0 0.183881 -0.615751 -0.615751 1.415382
1 0 0 1 -1.079089 -2.116933 -2.116933 3.154778
2 2 0 0 -40.808652 -338.214961 -338.214961 635.621269
2 1 1 0 3.976729 136.842868 136.842868 -269.709007
2 1 0 1 5.841696 113.249317 113.249317 -220.656938
2 0 2 0 -54.402235 -310.681108 -310.681108 566.959982
2 0 1 1 -6.796839 -78.741781 -78.741781 150.686724
2 0 0 2 -47.040023 -133.930882 -133.930882 220.821740
Line search:
step= 1.00 grad=-7.1D-05 hess= 1.5D-05 energy= -551.835012 mode=downhill
new step= 2.40 predicted energy= -551.835041
--------
Step 17
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.80627572 0.10397489 1.44826106
2 C 6.0000 -1.58560064 1.25194727 0.78532179
3 O 8.0000 -1.74147456 2.31800659 1.32280928
4 C 6.0000 -1.10727875 1.12046950 -0.65614723
5 C 6.0000 0.42389323 1.02629216 -0.77585240
6 C 6.0000 1.11568511 -0.09535790 0.03070594
7 H 1.0000 0.88317391 0.03574572 1.08863702
8 C 6.0000 0.54921692 -1.46649102 -0.36988956
9 O 8.0000 -0.57141017 -1.83365891 -0.08127059
10 O 8.0000 1.37303831 -2.22150095 -1.08569289
11 N 7.0000 2.56526696 -0.08169463 -0.22079404
12 H 1.0000 -1.53398498 -0.66822180 0.90927426
13 H 1.0000 -1.43443230 2.01408350 -1.18259521
14 H 1.0000 -1.57303121 0.26094047 -1.13608866
15 H 1.0000 0.85908568 1.97117984 -0.44483309
16 H 1.0000 0.68440779 0.90376436 -1.82943705
17 H 1.0000 2.21605567 -1.71443675 -1.12806388
18 H 1.0000 3.09669058 -0.22168707 0.62756900
19 H 1.0000 2.86613391 0.79243113 -0.63077247
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 569.1461072083
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.9716208268 1.4317887609 3.1101446426
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.39716E-06
Largest S eigenvalue : 6.39716E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.40D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1308.6
Time prior to 1st pass: 1308.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8347295290 -1.12D+03 1.66D-04 1.83D-03 1314.3
d= 0,ls=0.0,diis 2 -551.8350378284 -3.08D-04 2.39D-05 2.92D-05 1319.9
d= 0,ls=0.0,diis 3 -551.8350393764 -1.55D-06 1.18D-05 3.23D-05 1325.5
d= 0,ls=0.0,diis 4 -551.8350415221 -2.15D-06 4.40D-06 8.37D-06 1331.2
d= 0,ls=0.0,diis 5 -551.8350422106 -6.88D-07 1.75D-06 5.96D-07 1336.8
Total DFT energy = -551.835042210600
One electron energy = -1881.946462110574
Coulomb energy = 832.839034404837
Exchange-Corr. energy = -71.873721713164
Nuclear repulsion energy = 569.146107208301
Numeric. integr. density = 78.000048976930
Total iterative time = 28.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020444D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565211 4 C s 89 0.452877 4 C s
Vector 11 Occ=2.000000D+00 E=-1.137816D+00
MO Center= 8.3D-01, -1.9D+00, -6.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408774 10 O s 252 0.252549 10 O s
219 0.248471 9 O s 190 0.226790 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099775D+00
MO Center= -1.7D+00, 8.1D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.401459 1 O s 64 0.260440 3 O s
10 0.244753 1 O s 35 0.230097 2 C s
68 0.156229 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055571D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.414102 9 O s 248 -0.305204 10 O s
223 0.300379 9 O s 252 -0.194166 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018640D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402665 3 O s 6 -0.330678 1 O s
68 0.277999 3 O s 10 -0.211101 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484391D-01
MO Center= 2.2D+00, -5.0D-03, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.432815 11 N s 151 0.224906 6 C s
281 0.223464 11 N s 273 -0.150493 11 N s
Vector 16 Occ=2.000000D+00 E=-8.254945D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313551 5 C s 93 0.264023 4 C s
277 -0.175652 11 N s
Vector 17 Occ=2.000000D+00 E=-7.436595D-01
MO Center= 3.7D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.293632 6 C s 93 -0.264666 4 C s
277 -0.162600 11 N s 190 0.156955 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735700D-01
MO Center= 1.9D-01, 4.4D-01, -4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298622 5 C s 190 -0.188224 8 C s
93 -0.174149 4 C s 35 -0.158097 2 C s
Vector 19 Occ=2.000000D+00 E=-6.366121D-01
MO Center= 9.7D-01, -1.6D+00, -6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.269383 10 O px 190 -0.197825 8 C s
245 0.184287 10 O px 253 0.176464 10 O px
Vector 20 Occ=2.000000D+00 E=-6.113129D-01
MO Center= -1.3D+00, 1.8D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288829 1 O py 35 0.239879 2 C s
4 0.197403 1 O py 12 0.184350 1 O py
Vector 21 Occ=2.000000D+00 E=-5.654242D-01
MO Center= 8.2D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157405 8 C s
Vector 22 Occ=2.000000D+00 E=-5.518291D-01
MO Center= 1.4D+00, 1.7D-01, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.174375 11 N pz 362 0.167273 18 H s
Vector 23 Occ=2.000000D+00 E=-5.290233D-01
MO Center= 1.1D+00, -1.5D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.206713 11 N px 152 0.189157 6 C px
Vector 24 Occ=2.000000D+00 E=-5.119953D-01
MO Center= -3.1D-01, 4.1D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.174105 2 C s
Vector 25 Occ=2.000000D+00 E=-5.000491D-01
MO Center= 1.1D-01, -3.9D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.184021 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781253D-01
MO Center= 2.5D-01, -1.0D+00, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.191123 8 C px 223 0.181739 9 O s
220 -0.172965 9 O px 251 0.155342 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629073D-01
MO Center= -4.5D-01, -1.2D-01, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.240858 4 C s 159 -0.188909 6 C s
9 -0.150934 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.568670D-01
MO Center= -7.4D-01, 9.8D-01, 5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.164809 4 C s 36 0.159711 2 C px
68 0.151425 3 O s
Vector 29 Occ=2.000000D+00 E=-4.467331D-01
MO Center= -6.1D-01, 9.5D-01, 3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.188720 3 O s 66 0.179426 3 O py
Vector 30 Occ=2.000000D+00 E=-4.226470D-01
MO Center= -6.2D-02, -1.1D-01, -2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.147258 5 C pz 130 -0.145017 5 C s
159 -0.138008 6 C s 251 0.133464 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.088812D-01
MO Center= -1.8D-01, -1.2D-02, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.219005 6 C s 198 -0.192335 8 C s
130 0.190503 5 C s 250 0.184222 10 O py
Vector 32 Occ=2.000000D+00 E=-3.969941D-01
MO Center= -1.1D-01, 4.4D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.179876 8 C s
Vector 33 Occ=2.000000D+00 E=-3.876835D-01
MO Center= -8.7D-02, 5.1D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188619 5 C px 94 0.173103 4 C px
Vector 34 Occ=2.000000D+00 E=-3.642866D-01
MO Center= -1.1D+00, 6.5D-01, 3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.245889 1 O pz 13 0.196518 1 O pz
5 0.170479 1 O pz 10 0.164579 1 O s
Vector 35 Occ=2.000000D+00 E=-3.509496D-01
MO Center= 3.5D-01, -1.8D+00, -5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.334803 4 C s 159 -0.315365 6 C s
222 -0.264654 9 O pz 251 0.249502 10 O pz
226 -0.234059 9 O pz 255 0.228734 10 O pz
218 -0.180785 9 O pz 130 -0.178457 5 C s
247 0.170124 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351259D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.198865 11 N py 283 0.196443 11 N py
221 0.191917 9 O py 280 0.189670 11 N pz
225 0.179466 9 O py 284 0.179298 11 N pz
281 -0.157860 11 N s
Vector 37 Occ=2.000000D+00 E=-3.199204D-01
MO Center= -1.6D+00, 1.0D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.281169 3 O px 7 0.263144 1 O px
11 0.252659 1 O px 69 -0.243091 3 O px
61 -0.192235 3 O px 3 0.180489 1 O px
Vector 38 Occ=2.000000D+00 E=-2.985846D-01
MO Center= 6.1D-01, -8.4D-01, -9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253761 9 O py 225 0.241496 9 O py
217 0.176230 9 O py 279 -0.165935 11 N py
283 -0.158633 11 N py
Vector 39 Occ=2.000000D+00 E=-2.762891D-01
MO Center= -1.6D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.423669 4 C s 67 -0.344068 3 O pz
71 -0.313580 3 O pz 159 -0.261194 6 C s
63 -0.238270 3 O pz 43 -0.190184 2 C s
66 0.154847 3 O py
Vector 40 Occ=0.000000D+00 E=-3.756504D-02
MO Center= 2.3D+00, 2.5D-01, -4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.417050 6 C s 43 1.147756 2 C s
130 1.122090 5 C s 364 -0.762087 18 H s
160 0.725865 6 C px 334 -0.638477 15 H s
374 -0.601479 19 H s 178 -0.587718 7 H s
155 0.490317 6 C s 281 0.468499 11 N s
Vector 41 Occ=0.000000D+00 E=-3.251437D-02
MO Center= 1.2D+00, -9.9D-01, -2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.648016 6 C s 374 -0.530207 19 H s
364 -0.502646 18 H s 130 0.455186 5 C s
160 0.418691 6 C px 101 -0.390088 4 C s
197 -0.378102 8 C pz 162 -0.372114 6 C pz
281 0.365443 11 N s 344 -0.357848 16 H s
Vector 42 Occ=0.000000D+00 E=-1.487662D-02
MO Center= 6.0D-02, 9.9D-01, -8.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.946337 4 C s 344 -1.568394 16 H s
198 1.271076 8 C s 314 -1.116743 13 H s
159 -1.086115 6 C s 178 0.843976 7 H s
364 0.781110 18 H s 133 -0.713593 5 C pz
161 0.514571 6 C py 162 -0.437609 6 C pz
Vector 43 Occ=0.000000D+00 E=-4.279544D-04
MO Center= 1.4D+00, 5.1D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.023322 8 C s 374 1.657461 19 H s
178 -1.582642 7 H s 130 -1.160264 5 C s
334 1.128979 15 H s 324 -1.050093 14 H s
162 0.902433 6 C pz 133 -0.809152 5 C pz
161 0.810326 6 C py 131 -0.718443 5 C px
Vector 44 Occ=0.000000D+00 E= 5.690344D-03
MO Center= -1.3D+00, 1.0D+00, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.055555 8 C s 101 3.015303 4 C s
159 -1.811474 6 C s 131 1.152822 5 C px
344 -1.074697 16 H s 178 -1.063447 7 H s
314 -1.052741 13 H s 43 0.954356 2 C s
161 0.936387 6 C py 200 0.889152 8 C py
Vector 45 Occ=0.000000D+00 E= 6.716351D-03
MO Center= 1.7D+00, -3.8D-02, -8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.444337 8 C s 354 -1.928216 17 H s
178 1.581172 7 H s 130 -1.562635 5 C s
314 1.426404 13 H s 334 1.332031 15 H s
159 -1.270984 6 C s 344 -1.099302 16 H s
103 -0.982437 4 C py 199 0.932150 8 C px
Vector 46 Occ=0.000000D+00 E= 2.731147D-02
MO Center= 1.1D+00, 4.8D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.437015 4 C s 159 -3.821217 6 C s
160 2.695333 6 C px 178 2.247629 7 H s
364 -2.192560 18 H s 334 1.827077 15 H s
314 -1.679385 13 H s 43 -1.667226 2 C s
132 -1.657382 5 C py 131 1.220452 5 C px
Vector 47 Occ=0.000000D+00 E= 3.220440D-02
MO Center= -3.8D-01, 4.0D-01, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.627988 6 C s 101 -5.763853 4 C s
130 4.058661 5 C s 324 3.651445 14 H s
314 -3.037502 13 H s 103 2.973643 4 C py
344 -2.725377 16 H s 198 -2.636346 8 C s
374 2.205057 19 H s 131 -1.821378 5 C px
Vector 48 Occ=0.000000D+00 E= 3.331657D-02
MO Center= 8.6D-01, 3.1D-01, -1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.209599 8 C s 344 4.068547 16 H s
130 -3.137790 5 C s 314 -2.987956 13 H s
334 -2.503913 15 H s 43 2.354429 2 C s
178 2.183136 7 H s 354 -2.190193 17 H s
133 2.107356 5 C pz 159 -1.854656 6 C s
Vector 49 Occ=0.000000D+00 E= 4.455624D-02
MO Center= 3.1D-01, 6.8D-02, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.058970 2 C s 198 5.759320 8 C s
101 -5.577425 4 C s 130 -4.631539 5 C s
334 4.056894 15 H s 324 3.357136 14 H s
161 3.171002 6 C py 103 2.790617 4 C py
314 -2.485781 13 H s 178 -2.239477 7 H s
Vector 50 Occ=0.000000D+00 E= 5.240297D-02
MO Center= 2.2D-01, -4.7D-02, 5.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.133900 2 C s 334 3.582996 15 H s
131 3.504661 5 C px 178 -3.501193 7 H s
132 -3.127067 5 C py 324 2.842164 14 H s
103 2.553472 4 C py 162 2.533439 6 C pz
160 -2.367630 6 C px 102 2.320346 4 C px
Vector 51 Occ=0.000000D+00 E= 6.111407D-02
MO Center= 4.2D-01, 5.2D-01, 7.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.389419 2 C s 285 -4.625558 11 N s
160 3.640794 6 C px 159 3.208203 6 C s
101 -2.965881 4 C s 131 2.661720 5 C px
344 -2.642725 16 H s 314 2.619946 13 H s
364 -2.626656 18 H s 130 2.114079 5 C s
Vector 52 Occ=0.000000D+00 E= 7.374101D-02
MO Center= 9.4D-01, 1.8D-01, -2.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.531963 11 N s 178 4.915311 7 H s
101 -4.536343 4 C s 160 -4.151052 6 C px
374 3.145414 19 H s 130 -2.855009 5 C s
131 -2.866385 5 C px 198 -2.645531 8 C s
162 -2.550851 6 C pz 200 -1.848299 8 C py
Vector 53 Occ=0.000000D+00 E= 8.211391D-02
MO Center= -7.8D-01, 5.1D-01, 7.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.637646 4 C s 43 -9.077262 2 C s
324 -3.139676 14 H s 45 3.038467 2 C py
130 3.052156 5 C s 103 -2.870502 4 C py
104 2.727086 4 C pz 200 -2.558785 8 C py
46 2.481202 2 C pz 314 2.386173 13 H s
Vector 54 Occ=0.000000D+00 E= 8.475558D-02
MO Center= 5.9D-02, -1.9D-01, -5.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.740205 4 C s 159 -8.866830 6 C s
43 -6.568157 2 C s 160 -5.996339 6 C px
285 3.905967 11 N s 131 3.682220 5 C px
324 2.923972 14 H s 314 -2.798216 13 H s
130 -2.399149 5 C s 199 2.303419 8 C px
Vector 55 Occ=0.000000D+00 E= 8.806807D-02
MO Center= 1.3D-01, 3.7D-01, -5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.447501 8 C s 43 6.304872 2 C s
161 5.293313 6 C py 104 -4.824625 4 C pz
130 -4.026324 5 C s 324 -2.779609 14 H s
101 -2.575759 4 C s 285 -2.312565 11 N s
199 2.299713 8 C px 200 2.286621 8 C py
Vector 56 Occ=0.000000D+00 E= 9.255138D-02
MO Center= 3.2D-01, -7.0D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.862299 8 C s 159 -7.713930 6 C s
130 -6.341263 5 C s 101 4.726894 4 C s
200 4.380408 8 C py 43 3.630365 2 C s
102 2.111908 4 C px 160 1.928532 6 C px
201 1.846840 8 C pz 227 -1.648426 9 O s
Vector 57 Occ=0.000000D+00 E= 9.853194D-02
MO Center= -2.9D-01, 7.4D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.242938 8 C s 130 -7.279737 5 C s
43 6.673116 2 C s 161 5.353912 6 C py
101 -4.973631 4 C s 159 -3.821501 6 C s
46 -3.466999 2 C pz 200 3.063068 8 C py
160 -2.388147 6 C px 314 -2.120095 13 H s
Vector 58 Occ=0.000000D+00 E= 1.029014D-01
MO Center= 1.2D-01, 1.2D+00, -6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.902829 4 C s 159 -5.965532 6 C s
131 5.754048 5 C px 198 5.376062 8 C s
334 -4.739767 15 H s 344 -3.397617 16 H s
43 3.105895 2 C s 314 -2.809089 13 H s
103 2.437558 4 C py 102 1.918562 4 C px
Vector 59 Occ=0.000000D+00 E= 1.057575D-01
MO Center= 7.3D-02, -3.9D-01, -5.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.841680 4 C s 159 -14.682702 6 C s
198 11.298249 8 C s 130 -9.477707 5 C s
162 7.690785 6 C pz 160 -5.803364 6 C px
285 5.165187 11 N s 43 -4.869152 2 C s
131 4.858047 5 C px 178 -4.875885 7 H s
Vector 60 Occ=0.000000D+00 E= 1.103089D-01
MO Center= 6.8D-01, 5.4D-02, 8.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.171525 6 C s 101 -11.799254 4 C s
43 9.671460 2 C s 130 8.312991 5 C s
178 -7.518939 7 H s 198 -3.710035 8 C s
162 3.617381 6 C pz 131 -3.482463 5 C px
133 -2.586883 5 C pz 102 -2.486214 4 C px
Vector 61 Occ=0.000000D+00 E= 1.182896D-01
MO Center= 7.2D-01, 3.1D-02, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.343265 8 C s 43 -12.140775 2 C s
101 7.387327 4 C s 159 -7.314115 6 C s
161 6.706463 6 C py 104 5.936907 4 C pz
133 -4.802949 5 C pz 178 4.709848 7 H s
131 -4.601105 5 C px 130 -4.378238 5 C s
Vector 62 Occ=0.000000D+00 E= 1.293476D-01
MO Center= -1.5D-01, 9.2D-01, -3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.064638 4 C s 178 -7.205132 7 H s
162 6.906942 6 C pz 132 -6.022813 5 C py
198 -5.867954 8 C s 131 5.798754 5 C px
334 5.663297 15 H s 344 -5.437949 16 H s
133 -4.536205 5 C pz 159 -3.803575 6 C s
Vector 63 Occ=0.000000D+00 E= 1.308302D-01
MO Center= 2.0D-03, 5.6D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.770427 8 C s 159 -16.854848 6 C s
130 -14.647192 5 C s 101 8.825559 4 C s
161 7.786468 6 C py 103 -6.803764 4 C py
314 6.390866 13 H s 200 5.833315 8 C py
334 -5.452051 15 H s 132 5.190721 5 C py
Vector 64 Occ=0.000000D+00 E= 1.342067D-01
MO Center= 3.2D-01, 4.3D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.804317 6 C s 131 -7.458057 5 C px
102 -6.846400 4 C px 101 -6.631653 4 C s
130 6.404563 5 C s 43 -6.227471 2 C s
285 -5.606263 11 N s 160 5.321751 6 C px
46 5.107976 2 C pz 103 4.344469 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376003D-01
MO Center= 4.6D-01, 2.5D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.554163 4 C s 324 -4.767135 14 H s
160 4.266076 6 C px 162 4.220218 6 C pz
199 -3.419672 8 C px 344 -3.409291 16 H s
103 -3.226297 4 C py 45 2.975756 2 C py
285 -2.870125 11 N s 354 2.680725 17 H s
Vector 66 Occ=0.000000D+00 E= 1.417083D-01
MO Center= -4.8D-01, 1.4D-01, -7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.279199 8 C s 324 9.873215 14 H s
161 9.437854 6 C py 133 -7.002729 5 C pz
43 -6.186648 2 C s 178 -5.515640 7 H s
344 -5.430980 16 H s 130 -5.155256 5 C s
162 4.845722 6 C pz 199 4.799447 8 C px
Vector 67 Occ=0.000000D+00 E= 1.440724D-01
MO Center= 2.1D-01, 6.4D-01, -7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.842911 4 C s 159 -15.073713 6 C s
198 9.577484 8 C s 130 -9.004614 5 C s
160 4.920533 6 C px 314 -3.701273 13 H s
344 3.706949 16 H s 43 -2.787110 2 C s
162 2.777327 6 C pz 199 2.558843 8 C px
Vector 68 Occ=0.000000D+00 E= 1.478722D-01
MO Center= 2.8D-01, -3.6D-02, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.469009 4 C s 43 -22.745903 2 C s
46 7.028402 2 C pz 159 -6.919317 6 C s
104 6.493945 4 C pz 130 6.012853 5 C s
314 3.361720 13 H s 44 -3.151252 2 C px
324 -3.113492 14 H s 133 3.091775 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.517789D-01
MO Center= 9.7D-01, -5.3D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.425951 5 C s 198 -11.610487 8 C s
159 10.582091 6 C s 43 -8.755218 2 C s
285 -5.023126 11 N s 131 -3.956911 5 C px
160 3.650661 6 C px 200 -3.274399 8 C py
161 -2.976768 6 C py 104 2.869287 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.588533D-01
MO Center= -4.9D-01, 7.4D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.114767 2 C s 102 9.014109 4 C px
130 -8.779579 5 C s 132 -7.718001 5 C py
334 6.919536 15 H s 101 -6.253970 4 C s
160 5.727482 6 C px 198 -5.610990 8 C s
45 -5.388376 2 C py 304 -5.400446 12 H s
Vector 71 Occ=0.000000D+00 E= 1.601711D-01
MO Center= 2.6D-01, 6.2D-01, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -14.261102 8 C s 43 13.478729 2 C s
161 -9.781041 6 C py 103 -7.481830 4 C py
102 6.771246 4 C px 133 6.751755 5 C pz
314 6.113540 13 H s 334 -4.827445 15 H s
104 -4.757064 4 C pz 46 -4.613143 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.752285D-01
MO Center= 1.7D+00, 9.5D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.514472 2 C s 198 5.085537 8 C s
178 -4.975535 7 H s 364 4.065968 18 H s
101 -3.860778 4 C s 104 -3.847654 4 C pz
288 -3.769785 11 N pz 314 -3.264402 13 H s
130 -3.062864 5 C s 162 2.721638 6 C pz
Vector 73 Occ=0.000000D+00 E= 1.818221D-01
MO Center= 9.6D-01, 6.2D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.917251 6 C s 130 18.117668 5 C s
101 -17.367740 4 C s 198 -16.443058 8 C s
131 -11.712960 5 C px 43 -10.969344 2 C s
102 -9.108010 4 C px 178 -5.397453 7 H s
161 -3.942111 6 C py 200 -3.751768 8 C py
Vector 74 Occ=0.000000D+00 E= 1.911058D-01
MO Center= 1.2D-01, 3.7D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.655690 4 C s 159 -29.592434 6 C s
131 17.666668 5 C px 43 -13.259725 2 C s
132 -11.482768 5 C py 102 10.895140 4 C px
285 10.890645 11 N s 162 9.621173 6 C pz
130 -8.362202 5 C s 160 -6.389903 6 C px
Vector 75 Occ=0.000000D+00 E= 1.974931D-01
MO Center= -2.0D-01, 2.5D-01, -8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.921458 4 C s 159 -19.658368 6 C s
198 18.343622 8 C s 43 -9.500749 2 C s
130 -8.945491 5 C s 131 7.421268 5 C px
162 7.384726 6 C pz 104 6.232334 4 C pz
178 -6.180680 7 H s 160 4.846507 6 C px
Vector 76 Occ=0.000000D+00 E= 2.048101D-01
MO Center= 5.6D-02, -2.5D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.664745 4 C s 198 -19.089634 8 C s
43 -13.674641 2 C s 161 -13.047000 6 C py
130 10.687471 5 C s 131 7.518803 5 C px
133 6.125111 5 C pz 162 5.072720 6 C pz
132 -3.871822 5 C py 46 3.800497 2 C pz
Vector 77 Occ=0.000000D+00 E= 2.102182D-01
MO Center= 1.1D+00, 7.1D-02, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.684374 4 C s 43 -13.934287 2 C s
198 13.075390 8 C s 159 -10.185924 6 C s
162 10.016696 6 C pz 178 -6.644032 7 H s
131 5.677953 5 C px 199 5.319119 8 C px
155 4.446904 6 C s 285 -4.392019 11 N s
Vector 78 Occ=0.000000D+00 E= 2.165213D-01
MO Center= -1.5D-01, 4.4D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.186779 2 C s 198 16.262345 8 C s
101 -16.068913 4 C s 104 -9.760306 4 C pz
130 -9.439843 5 C s 132 8.786760 5 C py
133 6.864386 5 C pz 334 -5.801333 15 H s
200 5.208254 8 C py 344 4.262814 16 H s
Vector 79 Occ=0.000000D+00 E= 2.253545D-01
MO Center= 1.5D-01, 3.7D-01, 7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.862186 8 C s 159 -15.600042 6 C s
101 13.807384 4 C s 161 12.747883 6 C py
130 -11.403442 5 C s 43 -7.368241 2 C s
285 -6.211408 11 N s 200 5.719630 8 C py
103 5.187748 4 C py 160 4.152164 6 C px
Vector 80 Occ=0.000000D+00 E= 2.294523D-01
MO Center= -3.7D-01, -6.2D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.672916 4 C s 198 -8.824447 8 C s
161 -7.577600 6 C py 159 -6.472023 6 C s
133 6.318985 5 C pz 131 5.896210 5 C px
178 4.589649 7 H s 162 -4.496859 6 C pz
102 4.192163 4 C px 39 -3.457975 2 C s
Vector 81 Occ=0.000000D+00 E= 2.369236D-01
MO Center= 7.8D-01, -2.1D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.655179 6 C s 130 13.266970 5 C s
198 -11.913670 8 C s 101 -5.954314 4 C s
102 -5.925606 4 C px 126 -5.158715 5 C s
161 -4.881152 6 C py 131 -3.882167 5 C px
103 3.736611 4 C py 43 -3.255848 2 C s
Vector 82 Occ=0.000000D+00 E= 2.417194D-01
MO Center= -4.0D-01, 9.6D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.881802 2 C s 130 -18.268435 5 C s
131 13.270064 5 C px 159 -13.178378 6 C s
104 -10.923883 4 C pz 102 10.804184 4 C px
46 -9.357541 2 C pz 44 5.957356 2 C px
101 -5.978473 4 C s 198 5.703381 8 C s
Vector 83 Occ=0.000000D+00 E= 2.507858D-01
MO Center= 2.6D-01, -9.1D-02, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.400787 6 C s 101 16.824014 4 C s
285 10.813705 11 N s 130 -9.622777 5 C s
43 -9.472980 2 C s 103 -6.993271 4 C py
132 6.440112 5 C py 178 6.315717 7 H s
160 -6.133696 6 C px 198 5.502563 8 C s
Vector 84 Occ=0.000000D+00 E= 2.629698D-01
MO Center= 1.5D-01, -1.2D-01, -7.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.177027 8 C s 101 9.152268 4 C s
43 -8.998077 2 C s 162 6.660977 6 C pz
178 -6.428449 7 H s 104 5.733074 4 C pz
159 -4.839463 6 C s 161 4.560087 6 C py
155 4.258896 6 C s 314 3.670590 13 H s
Vector 85 Occ=0.000000D+00 E= 2.713122D-01
MO Center= 1.4D-01, -1.2D+00, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.779714 8 C s 159 -21.593101 6 C s
130 -17.096594 5 C s 101 16.033009 4 C s
200 7.796017 8 C py 285 6.003761 11 N s
126 -5.290948 5 C s 227 -4.380384 9 O s
344 4.010712 16 H s 194 3.906147 8 C s
Vector 86 Occ=0.000000D+00 E= 2.736553D-01
MO Center= -7.6D-01, 5.6D-02, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.860003 4 C s 159 -26.065128 6 C s
43 -15.859806 2 C s 130 -10.098665 5 C s
198 8.716126 8 C s 131 8.104377 5 C px
285 7.390322 11 N s 132 -7.342421 5 C py
103 6.484893 4 C py 104 6.431937 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.776319D-01
MO Center= 4.9D-01, -4.8D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.024462 4 C s 159 -21.750302 6 C s
198 17.990810 8 C s 285 16.851817 11 N s
43 -16.569725 2 C s 160 -14.277928 6 C px
130 -13.439863 5 C s 162 11.953649 6 C pz
199 8.842701 8 C px 161 7.269760 6 C py
Vector 88 Occ=0.000000D+00 E= 2.822122D-01
MO Center= 4.6D-01, -1.1D+00, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.045058 4 C s 159 -22.678743 6 C s
198 16.664283 8 C s 130 -11.818516 5 C s
43 -8.442826 2 C s 162 7.846074 6 C pz
200 6.807675 8 C py 161 6.329786 6 C py
131 5.161984 5 C px 178 -4.062673 7 H s
Vector 89 Occ=0.000000D+00 E= 2.857978D-01
MO Center= -3.2D-02, 6.4D-02, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.602569 8 C s 130 -7.331641 5 C s
103 -6.177579 4 C py 159 -5.724649 6 C s
43 5.461063 2 C s 131 -5.230897 5 C px
161 5.198700 6 C py 285 4.281719 11 N s
126 -4.006803 5 C s 314 3.431114 13 H s
Vector 90 Occ=0.000000D+00 E= 2.920147D-01
MO Center= -1.2D+00, 2.4D-02, 7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.927019 4 C s 159 -17.475686 6 C s
198 14.955993 8 C s 43 -11.639906 2 C s
130 -10.776215 5 C s 160 7.056883 6 C px
161 5.419012 6 C py 200 4.517182 8 C py
104 3.245766 4 C pz 304 3.216523 12 H s
Vector 91 Occ=0.000000D+00 E= 2.977318D-01
MO Center= -5.6D-02, -1.4D+00, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.214254 4 C s 159 -8.014463 6 C s
162 7.899460 6 C pz 285 6.754288 11 N s
130 -4.046970 5 C s 43 -3.928411 2 C s
201 -3.826367 8 C pz 178 -3.488634 7 H s
303 -3.492043 12 H s 324 -3.121967 14 H s
Vector 92 Occ=0.000000D+00 E= 3.044521D-01
MO Center= -8.4D-01, 8.1D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.799195 4 C s 43 -30.711842 2 C s
159 -23.786458 6 C s 198 12.657903 8 C s
104 8.402149 4 C pz 46 7.169725 2 C pz
162 6.505730 6 C pz 103 -5.395912 4 C py
324 -4.892147 14 H s 131 4.627264 5 C px
Vector 93 Occ=0.000000D+00 E= 3.141667D-01
MO Center= -6.2D-01, 3.8D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.166917 8 C s 159 -10.761755 6 C s
43 -10.323606 2 C s 161 9.613380 6 C py
101 9.531203 4 C s 160 -9.398793 6 C px
130 -8.108107 5 C s 103 6.358312 4 C py
162 5.658171 6 C pz 39 5.173656 2 C s
Vector 94 Occ=0.000000D+00 E= 3.178714D-01
MO Center= -8.0D-01, -4.1D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.515371 4 C s 159 -11.119905 6 C s
162 8.135541 6 C pz 102 6.927893 4 C px
131 6.214238 5 C px 103 -5.392354 4 C py
201 -4.485520 8 C pz 314 4.497068 13 H s
324 -3.294910 14 H s 303 3.070898 12 H s
Vector 95 Occ=0.000000D+00 E= 3.217381D-01
MO Center= -7.1D-01, -2.1D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.924251 8 C s 101 14.746220 4 C s
159 -11.946167 6 C s 160 10.925448 6 C px
285 -7.903118 11 N s 130 -6.932317 5 C s
256 -5.891168 10 O s 161 5.385241 6 C py
353 3.616448 17 H s 103 3.461001 4 C py
Vector 96 Occ=0.000000D+00 E= 3.338206D-01
MO Center= -1.3D+00, 9.3D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.870110 4 C s 159 -9.540562 6 C s
178 7.544051 7 H s 162 -5.717466 6 C pz
46 -4.656731 2 C pz 102 4.413093 4 C px
103 -3.675220 4 C py 334 -3.537768 15 H s
160 3.184736 6 C px 198 2.768028 8 C s
Vector 97 Occ=0.000000D+00 E= 3.406246D-01
MO Center= -4.7D-01, 6.2D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.113069 11 N s 43 16.102087 2 C s
130 -9.280411 5 C s 160 -8.936352 6 C px
131 7.288963 5 C px 159 -5.507950 6 C s
303 5.276042 12 H s 72 -5.092264 3 O s
104 -5.046699 4 C pz 102 4.937174 4 C px
Vector 98 Occ=0.000000D+00 E= 3.556783D-01
MO Center= -2.0D-01, 2.8D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.829590 2 C s 130 -10.825034 5 C s
159 -9.664706 6 C s 102 5.360894 4 C px
162 5.349726 6 C pz 72 -5.320345 3 O s
131 5.208538 5 C px 198 3.682698 8 C s
324 3.662782 14 H s 178 -3.486793 7 H s
Vector 99 Occ=0.000000D+00 E= 3.631306D-01
MO Center= -4.2D-02, 4.3D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.662565 5 C s 198 -24.819299 8 C s
43 -23.700891 2 C s 101 23.237225 4 C s
159 18.932593 6 C s 132 -7.841198 5 C py
161 -7.734052 6 C py 178 -7.457096 7 H s
46 7.084520 2 C pz 104 6.598195 4 C pz
Vector 100 Occ=0.000000D+00 E= 3.675690D-01
MO Center= -7.9D-02, 1.0D-02, -6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.128435 4 C s 159 -13.300354 6 C s
285 8.329901 11 N s 14 -5.879287 1 O s
198 -5.861468 8 C s 256 5.694606 10 O s
102 5.612962 4 C px 131 5.509220 5 C px
103 -5.134483 4 C py 314 4.514309 13 H s
Vector 101 Occ=0.000000D+00 E= 3.806110D-01
MO Center= -6.5D-01, 6.1D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.158698 8 C s 130 -9.077581 5 C s
161 8.400663 6 C py 103 7.193811 4 C py
43 -6.933539 2 C s 159 -6.943775 6 C s
162 6.674588 6 C pz 132 -5.630807 5 C py
133 -5.267986 5 C pz 14 4.993209 1 O s
Vector 102 Occ=0.000000D+00 E= 3.863278D-01
MO Center= 2.9D-01, -7.5D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.243016 4 C s 159 -21.226190 6 C s
256 15.642557 10 O s 198 -12.549865 8 C s
285 11.439673 11 N s 131 9.306585 5 C px
162 8.633775 6 C pz 130 -8.181897 5 C s
102 7.653228 4 C px 353 -7.663386 17 H s
Vector 103 Occ=0.000000D+00 E= 3.901872D-01
MO Center= -3.6D-02, -2.1D-01, 6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.273633 4 C s 159 -21.607372 6 C s
43 -16.517811 2 C s 131 9.007638 5 C px
198 -8.921550 8 C s 285 8.762888 11 N s
14 7.908221 1 O s 39 -6.532827 2 C s
102 6.026595 4 C px 303 -6.028639 12 H s
Vector 104 Occ=0.000000D+00 E= 3.959494D-01
MO Center= -5.5D-01, -1.8D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.672404 4 C s 159 -24.618589 6 C s
285 14.699410 11 N s 131 13.236893 5 C px
102 12.117756 4 C px 43 11.927585 2 C s
130 -11.342528 5 C s 14 -10.837327 1 O s
198 -8.903342 8 C s 132 -6.362054 5 C py
Vector 105 Occ=0.000000D+00 E= 4.161430D-01
MO Center= -7.1D-02, -4.0D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.230113 2 C s 101 -14.854750 4 C s
285 -13.973410 11 N s 14 -10.939656 1 O s
160 8.571222 6 C px 303 6.372502 12 H s
199 -5.736996 8 C px 256 5.225695 10 O s
46 -4.709237 2 C pz 104 -4.519881 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.273807D-01
MO Center= -3.7D-01, 2.4D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.189924 2 C s 130 -8.137346 5 C s
103 7.746322 4 C py 159 -7.023312 6 C s
39 6.563231 2 C s 14 -5.528437 1 O s
131 5.458408 5 C px 314 -5.341212 13 H s
227 5.237580 9 O s 132 -4.862758 5 C py
Vector 107 Occ=0.000000D+00 E= 4.400630D-01
MO Center= -1.0D-01, 3.9D-01, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -26.456795 8 C s 159 25.013866 6 C s
101 -19.394620 4 C s 130 18.046642 5 C s
97 -9.937956 4 C s 131 -8.066239 5 C px
200 -6.394506 8 C py 161 -5.633842 6 C py
227 4.293800 9 O s 39 3.801754 2 C s
Vector 108 Occ=0.000000D+00 E= 4.490865D-01
MO Center= 5.9D-01, 3.5D-01, -5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.488622 8 C s 132 6.476488 5 C py
161 6.110565 6 C py 126 6.077027 5 C s
200 5.819427 8 C py 194 5.777805 8 C s
256 -5.745113 10 O s 101 -5.667913 4 C s
227 -4.987412 9 O s 285 -5.001500 11 N s
Vector 109 Occ=0.000000D+00 E= 4.561066D-01
MO Center= -5.3D-01, 7.1D-01, 3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.311915 3 O s 159 6.809043 6 C s
101 -6.387810 4 C s 43 -6.338211 2 C s
155 5.279902 6 C s 103 5.041116 4 C py
39 -4.597657 2 C s 162 3.994353 6 C pz
130 3.864585 5 C s 323 3.514677 14 H s
Vector 110 Occ=0.000000D+00 E= 4.716690D-01
MO Center= -3.1D-02, 7.1D-01, -4.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.897338 6 C s 43 8.536069 2 C s
194 -6.771696 8 C s 198 -5.483208 8 C s
227 4.987476 9 O s 132 -4.831943 5 C py
133 -4.855740 5 C pz 14 -4.573834 1 O s
162 4.288159 6 C pz 126 -4.241658 5 C s
Vector 111 Occ=0.000000D+00 E= 4.786465D-01
MO Center= -7.7D-01, 1.5D-01, -2.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.036200 2 C s 198 11.090808 8 C s
227 -8.200457 9 O s 39 7.692709 2 C s
14 -7.591493 1 O s 97 6.127969 4 C s
155 6.062150 6 C s 159 -5.755087 6 C s
130 -5.614720 5 C s 72 -4.403830 3 O s
Vector 112 Occ=0.000000D+00 E= 4.834433D-01
MO Center= 2.4D-01, 3.3D-01, -2.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.615501 4 C s 43 -11.976124 2 C s
159 -9.430976 6 C s 133 7.952359 5 C pz
126 -5.251867 5 C s 344 5.241345 16 H s
161 -5.093217 6 C py 103 -4.677367 4 C py
162 4.578388 6 C pz 131 4.449238 5 C px
Vector 113 Occ=0.000000D+00 E= 5.006383D-01
MO Center= 3.5D-02, -1.3D-01, -3.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.442045 8 C s 130 -13.765696 5 C s
159 -11.834287 6 C s 194 8.992203 8 C s
227 -8.940469 9 O s 161 7.754285 6 C py
43 6.857378 2 C s 200 5.665302 8 C py
256 -5.255327 10 O s 285 4.668125 11 N s
center of mass
--------------
x = -0.11745251 y = -0.02343952 z = 0.08969671
moments of inertia (a.u.)
------------------
1489.155513097232 532.948712228948 437.240863504360
532.948712228948 1563.276455901851 -314.723419009490
437.240863504360 -314.723419009490 2247.642556119836
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.198599 2.585110 2.585110 -2.971621
1 0 1 0 0.175231 -0.628279 -0.628279 1.431789
1 0 0 1 -1.077887 -2.094016 -2.094016 3.110145
2 2 0 0 -40.885528 -339.169841 -339.169841 637.454153
2 1 1 0 4.032196 137.080261 137.080261 -270.128326
2 1 0 1 5.893677 113.511867 113.511867 -221.130057
2 0 2 0 -54.375405 -310.378976 -310.378976 566.382547
2 0 1 1 -6.751244 -78.035164 -78.035164 149.319084
2 0 0 2 -47.037850 -133.568599 -133.568599 220.099347
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.413366 0.196484 2.736817 -0.000103 -0.000432 -0.000088
2 C -2.996351 2.365837 1.484043 0.000138 -0.001283 -0.001129
3 O -3.290910 4.380397 2.499747 0.000143 -0.000087 0.000535
4 C -2.092453 2.117380 -1.239938 -0.000142 0.001890 0.001587
5 C 0.801042 1.939411 -1.466148 -0.000613 -0.000754 -0.001293
6 C 2.108339 -0.180200 0.058026 0.001991 -0.000355 0.000882
7 H 1.668957 0.067550 2.057226 -0.000732 -0.000217 -0.000071
8 C 1.037869 -2.771266 -0.698990 0.000703 0.002367 0.000620
9 O -1.079809 -3.465113 -0.153579 -0.001890 -0.001180 0.000217
10 O 2.594666 -4.198028 -2.051662 0.000633 0.000140 -0.000548
11 N 4.847652 -0.154380 -0.417240 0.000358 -0.000291 0.000148
12 H -2.898811 -1.262756 1.718279 -0.000113 0.000725 0.000520
13 H -2.710684 3.806066 -2.234781 -0.000203 -0.000374 -0.000367
14 H -2.972598 0.493106 -2.146896 0.000347 0.000180 -0.000610
15 H 1.623437 3.724990 -0.840613 -0.000007 0.000068 -0.000366
16 H 1.293343 1.707867 -3.457135 0.000071 -0.000335 0.000363
17 H 4.187738 -3.239816 -2.131732 -0.000212 -0.000525 -0.000039
18 H 5.851897 -0.418928 1.185933 -0.000326 0.000312 -0.000374
19 H 5.416208 1.497478 -1.191987 -0.000043 0.000152 0.000012
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.07 |
----------------------------------------
| WALL | 0.01 | 11.09 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -551.83504221 -8.6D-05 0.00215 0.00033 0.02103 0.06613 1362.3
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 1.34388 0.00001
2 Stretch 1 12 0.98027 -0.00089
3 Stretch 2 3 1.20402 0.00014
4 Stretch 2 4 1.52444 -0.00026
5 Stretch 4 5 1.53873 0.00001
6 Stretch 4 13 1.08753 -0.00007
7 Stretch 4 14 1.08906 -0.00002
8 Stretch 5 6 1.54506 0.00035
9 Stretch 5 15 1.09169 -0.00006
10 Stretch 5 16 1.09221 -0.00030
11 Stretch 6 7 1.09109 0.00006
12 Stretch 6 8 1.53667 -0.00050
13 Stretch 6 11 1.47130 0.00003
14 Stretch 8 9 1.21405 0.00215
15 Stretch 8 10 1.32706 0.00080
16 Stretch 10 17 0.98468 -0.00045
17 Stretch 11 18 1.01081 -0.00053
18 Stretch 11 19 1.01129 0.00012
19 Bend 1 2 3 120.98846 -0.00043
20 Bend 1 2 4 116.37867 0.00031
21 Bend 2 1 12 110.85808 -0.00003
22 Bend 2 4 5 113.02096 0.00003
23 Bend 2 4 13 107.00608 0.00025
24 Bend 2 4 14 110.52330 0.00003
25 Bend 3 2 4 122.62227 0.00012
26 Bend 4 5 6 116.70306 -0.00009
27 Bend 4 5 15 108.67026 0.00002
28 Bend 4 5 16 108.61813 0.00010
29 Bend 5 4 13 108.17845 0.00005
30 Bend 5 4 14 110.05820 -0.00023
31 Bend 5 6 7 108.87571 0.00006
32 Bend 5 6 8 110.28035 -0.00043
33 Bend 5 6 11 110.19155 -0.00002
34 Bend 6 5 15 106.95151 -0.00003
35 Bend 6 5 16 108.38051 0.00003
36 Bend 6 8 9 123.23972 0.00039
37 Bend 6 8 10 114.79767 -0.00004
38 Bend 6 11 18 111.91489 -0.00006
39 Bend 6 11 19 111.74294 -0.00009
40 Bend 7 6 8 106.34539 -0.00008
41 Bend 7 6 11 111.99849 0.00008
42 Bend 8 6 11 109.08165 0.00038
43 Bend 8 10 17 105.17168 0.00031
44 Bend 9 8 10 121.95017 -0.00035
45 Bend 13 4 14 107.85020 -0.00013
46 Bend 15 5 16 107.12810 -0.00003
47 Bend 18 11 19 107.67099 0.00000
48 Torsion 1 2 4 5 -88.31412 0.00015
49 Torsion 1 2 4 13 152.71082 -0.00010
50 Torsion 1 2 4 14 35.53240 -0.00011
51 Torsion 2 4 5 6 55.45397 -0.00037
52 Torsion 2 4 5 15 -65.50803 -0.00029
53 Torsion 2 4 5 16 178.26866 -0.00032
54 Torsion 3 2 1 12 -173.26596 0.00009
55 Torsion 3 2 4 5 90.51156 0.00009
56 Torsion 3 2 4 13 -28.46350 -0.00015
57 Torsion 3 2 4 14 -145.64192 -0.00016
58 Torsion 4 2 1 12 5.58031 0.00004
59 Torsion 4 5 6 7 -58.61552 0.00019
60 Torsion 4 5 6 8 57.70666 -0.00011
61 Torsion 4 5 6 11 178.18666 0.00007
62 Torsion 5 6 8 9 -70.67460 0.00006
63 Torsion 5 6 8 10 108.06314 -0.00002
64 Torsion 5 6 11 18 137.82075 0.00006
65 Torsion 5 6 11 19 16.97698 0.00016
66 Torsion 6 5 4 13 173.74820 -0.00001
67 Torsion 6 5 4 14 -68.64775 -0.00026
68 Torsion 6 8 10 17 4.35145 0.00010
69 Torsion 7 6 5 15 63.25065 0.00014
70 Torsion 7 6 5 16 178.44678 0.00011
71 Torsion 7 6 8 9 47.21683 -0.00014
72 Torsion 7 6 8 10 -134.04544 -0.00022
73 Torsion 7 6 11 18 16.46562 -0.00005
74 Torsion 7 6 11 19 -104.37814 0.00004
75 Torsion 8 6 5 15 179.57284 -0.00016
76 Torsion 8 6 5 16 -65.23104 -0.00019
77 Torsion 8 6 11 18 -100.98112 -0.00025
78 Torsion 8 6 11 19 138.17512 -0.00015
79 Torsion 9 8 6 11 168.18138 0.00012
80 Torsion 9 8 10 17 -176.89277 0.00003
81 Torsion 10 8 6 11 -13.08089 0.00004
82 Torsion 11 6 5 15 -59.94716 0.00001
83 Torsion 11 6 5 16 55.24896 -0.00002
84 Torsion 13 4 5 15 52.78620 0.00007
85 Torsion 13 4 5 16 -63.43711 0.00004
86 Torsion 14 4 5 15 170.39026 -0.00018
87 Torsion 14 4 5 16 54.16695 -0.00021
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.35950E-06
Largest S eigenvalue : 6.35950E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.36D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1348.8
Time prior to 1st pass: 1348.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8347827483 -1.12D+03 1.55D-04 1.83D-03 1354.5
d= 0,ls=0.0,diis 2 -551.8350929551 -3.10D-04 2.63D-05 3.15D-05 1360.1
d= 0,ls=0.0,diis 3 -551.8350947481 -1.79D-06 1.27D-05 3.10D-05 1365.7
d= 0,ls=0.0,diis 4 -551.8350967885 -2.04D-06 4.53D-06 8.19D-06 1371.4
d= 0,ls=0.0,diis 5 -551.8350974442 -6.56D-07 1.76D-06 7.84D-07 1377.0
Total DFT energy = -551.835097444184
One electron energy = -1881.710988752698
Coulomb energy = 832.721056262318
Exchange-Corr. energy = -71.873704845985
Nuclear repulsion energy = 569.028539892181
Numeric. integr. density = 78.000047188438
Total iterative time = 28.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020437D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565211 4 C s 89 0.452877 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138115D+00
MO Center= 8.2D-01, -1.9D+00, -6.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.407862 10 O s 252 0.251936 10 O s
219 0.249628 9 O s 190 0.227198 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099642D+00
MO Center= -1.7D+00, 8.2D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400677 1 O s 64 0.261534 3 O s
10 0.244323 1 O s 35 0.230310 2 C s
68 0.157047 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056061D+00
MO Center= 2.4D-01, -1.7D+00, -3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413330 9 O s 248 -0.306332 10 O s
223 0.299919 9 O s 252 -0.194991 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018826D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402045 3 O s 6 -0.331769 1 O s
68 0.277719 3 O s 10 -0.211767 1 O s
Vector 15 Occ=2.000000D+00 E=-9.485063D-01
MO Center= 2.2D+00, -8.2D-03, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433069 11 N s 151 0.224672 6 C s
281 0.223021 11 N s 273 -0.150540 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253926D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313681 5 C s 93 0.264044 4 C s
277 -0.175281 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434878D-01
MO Center= 3.7D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.293860 6 C s 93 -0.264806 4 C s
277 -0.162536 11 N s 190 0.156201 8 C s
Vector 18 Occ=2.000000D+00 E=-6.733546D-01
MO Center= 1.9D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298520 5 C s 190 -0.188169 8 C s
93 -0.173944 4 C s 35 -0.157889 2 C s
Vector 19 Occ=2.000000D+00 E=-6.364397D-01
MO Center= 9.6D-01, -1.6D+00, -6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.268894 10 O px 190 -0.198033 8 C s
245 0.183937 10 O px 253 0.176275 10 O px
Vector 20 Occ=2.000000D+00 E=-6.112298D-01
MO Center= -1.3D+00, 1.9D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288572 1 O py 35 0.240217 2 C s
4 0.197208 1 O py 12 0.184315 1 O py
Vector 21 Occ=2.000000D+00 E=-5.652727D-01
MO Center= 8.0D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157973 8 C s
Vector 22 Occ=2.000000D+00 E=-5.516557D-01
MO Center= 1.4D+00, 1.6D-01, -6.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.173841 11 N pz 362 0.168215 18 H s
Vector 23 Occ=2.000000D+00 E=-5.289446D-01
MO Center= 1.1D+00, -1.6D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.206159 11 N px 152 0.189031 6 C px
Vector 24 Occ=2.000000D+00 E=-5.122584D-01
MO Center= -3.3D-01, 4.2D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.174523 2 C s
Vector 25 Occ=2.000000D+00 E=-4.999952D-01
MO Center= 1.1D-01, -4.1D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.185701 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781286D-01
MO Center= 2.7D-01, -1.0D+00, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.191619 8 C px 223 0.181674 9 O s
220 -0.171497 9 O px 251 0.155863 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629413D-01
MO Center= -4.6D-01, -1.0D-01, -6.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.240643 4 C s 159 -0.188060 6 C s
9 -0.151842 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.570045D-01
MO Center= -7.5D-01, 1.0D+00, 5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.162592 4 C s 36 0.160008 2 C px
68 0.154274 3 O s
Vector 29 Occ=2.000000D+00 E=-4.466696D-01
MO Center= -6.0D-01, 9.4D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.186517 3 O s 66 0.176795 3 O py
Vector 30 Occ=2.000000D+00 E=-4.228055D-01
MO Center= -5.6D-02, -1.1D-01, -2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.147022 5 C pz 130 -0.140798 5 C s
159 -0.132551 6 C s 251 0.132705 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.088096D-01
MO Center= -1.8D-01, -4.3D-04, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.221300 6 C s 198 -0.195991 8 C s
130 0.193892 5 C s 250 0.182205 10 O py
Vector 32 Occ=2.000000D+00 E=-3.972436D-01
MO Center= -1.1D-01, 4.5D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.177438 8 C s
Vector 33 Occ=2.000000D+00 E=-3.875438D-01
MO Center= -9.1D-02, 5.0D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.189152 5 C px 94 0.174127 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641857D-01
MO Center= -1.1D+00, 6.5D-01, 3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.245324 1 O pz 13 0.196110 1 O pz
5 0.170083 1 O pz 10 0.164392 1 O s
Vector 35 Occ=2.000000D+00 E=-3.510851D-01
MO Center= 3.5D-01, -1.8D+00, -5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.337797 4 C s 159 -0.318563 6 C s
222 -0.262829 9 O pz 251 0.248626 10 O pz
226 -0.232462 9 O pz 255 0.227959 10 O pz
130 -0.184041 5 C s 218 -0.179532 9 O pz
247 0.169519 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351923D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.196923 11 N py 280 0.194106 11 N pz
283 0.194586 11 N py 221 0.189468 9 O py
284 0.183347 11 N pz 225 0.177072 9 O py
281 -0.159918 11 N s
Vector 37 Occ=2.000000D+00 E=-3.200893D-01
MO Center= -1.6D+00, 1.0D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280960 3 O px 7 0.263769 1 O px
11 0.253296 1 O px 69 -0.242872 3 O px
61 -0.192089 3 O px 3 0.180929 1 O px
Vector 38 Occ=2.000000D+00 E=-2.987692D-01
MO Center= 6.0D-01, -8.5D-01, -9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.254502 9 O py 225 0.242105 9 O py
217 0.176734 9 O py 279 -0.163132 11 N py
283 -0.155756 11 N py
Vector 39 Occ=2.000000D+00 E=-2.763531D-01
MO Center= -1.6D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.426912 4 C s 67 -0.344810 3 O pz
71 -0.314113 3 O pz 159 -0.260607 6 C s
63 -0.238786 3 O pz 43 -0.190641 2 C s
66 0.152197 3 O py
Vector 40 Occ=0.000000D+00 E=-3.755563D-02
MO Center= 2.3D+00, 2.7D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.429244 6 C s 43 1.143106 2 C s
130 1.146871 5 C s 364 -0.774019 18 H s
160 0.727941 6 C px 334 -0.635443 15 H s
374 -0.611307 19 H s 178 -0.584282 7 H s
155 0.492533 6 C s 281 0.474574 11 N s
Vector 41 Occ=0.000000D+00 E=-3.238837D-02
MO Center= 1.2D+00, -1.0D+00, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.600362 6 C s 374 -0.515567 19 H s
364 -0.486160 18 H s 130 0.428668 5 C s
160 0.392609 6 C px 197 -0.380516 8 C pz
162 -0.373247 6 C pz 178 0.371865 7 H s
101 -0.367882 4 C s 281 0.355721 11 N s
Vector 42 Occ=0.000000D+00 E=-1.477299D-02
MO Center= 6.1D-02, 9.9D-01, -8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.918076 4 C s 344 -1.580911 16 H s
198 1.284081 8 C s 314 -1.118307 13 H s
159 -1.066792 6 C s 178 0.840716 7 H s
364 0.783120 18 H s 133 -0.728032 5 C pz
161 0.526150 6 C py 162 -0.437072 6 C pz
Vector 43 Occ=0.000000D+00 E=-4.595066D-04
MO Center= 1.4D+00, 5.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.042005 8 C s 374 1.659008 19 H s
178 -1.574885 7 H s 130 -1.163757 5 C s
334 1.135685 15 H s 324 -1.055718 14 H s
162 0.910205 6 C pz 133 -0.815479 5 C pz
161 0.818150 6 C py 131 -0.720767 5 C px
Vector 44 Occ=0.000000D+00 E= 5.805395D-03
MO Center= -1.3D+00, 1.1D+00, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.983029 4 C s 198 2.981639 8 C s
159 -1.725118 6 C s 131 1.157172 5 C px
178 -1.128226 7 H s 314 -1.122323 13 H s
344 -1.010728 16 H s 43 0.995529 2 C s
161 0.917887 6 C py 200 0.883022 8 C py
Vector 45 Occ=0.000000D+00 E= 6.752860D-03
MO Center= 1.8D+00, -1.1D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.568233 8 C s 354 -1.946036 17 H s
130 -1.569817 5 C s 178 1.561536 7 H s
314 1.359790 13 H s 159 -1.323142 6 C s
334 1.291342 15 H s 344 -1.129249 16 H s
103 -0.950218 4 C py 199 0.933510 8 C px
Vector 46 Occ=0.000000D+00 E= 2.728989D-02
MO Center= 1.1D+00, 4.7D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.404121 4 C s 159 -3.723482 6 C s
160 2.661476 6 C px 178 2.211652 7 H s
364 -2.203348 18 H s 334 1.822683 15 H s
314 -1.728806 13 H s 132 -1.666533 5 C py
43 -1.637827 2 C s 131 1.228300 5 C px
Vector 47 Occ=0.000000D+00 E= 3.209678D-02
MO Center= -3.7D-01, 3.9D-01, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.701695 6 C s 101 -5.957498 4 C s
130 4.090467 5 C s 324 3.652262 14 H s
314 -2.980844 13 H s 103 2.943106 4 C py
344 -2.773320 16 H s 198 -2.689259 8 C s
374 2.205052 19 H s 131 -1.826415 5 C px
Vector 48 Occ=0.000000D+00 E= 3.353900D-02
MO Center= 8.6D-01, 3.4D-01, -1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.109360 8 C s 344 4.072300 16 H s
314 -3.035924 13 H s 130 -3.008405 5 C s
334 -2.537677 15 H s 43 2.354185 2 C s
178 2.228542 7 H s 354 -2.190340 17 H s
133 2.152658 5 C pz 101 -1.917455 4 C s
Vector 49 Occ=0.000000D+00 E= 4.451109D-02
MO Center= 2.9D-01, 2.2D-02, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.077939 2 C s 198 5.799672 8 C s
101 -5.690274 4 C s 130 -4.596364 5 C s
334 3.980350 15 H s 324 3.330711 14 H s
161 3.187541 6 C py 103 2.744137 4 C py
314 -2.408067 13 H s 304 -2.269456 12 H s
Vector 50 Occ=0.000000D+00 E= 5.237951D-02
MO Center= 2.2D-01, -4.8D-02, 3.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.109844 2 C s 334 3.616418 15 H s
131 3.568077 5 C px 178 -3.521923 7 H s
132 -3.157356 5 C py 324 2.923507 14 H s
103 2.596409 4 C py 162 2.585748 6 C pz
102 2.351506 4 C px 160 -2.317095 6 C px
Vector 51 Occ=0.000000D+00 E= 6.112046D-02
MO Center= 4.3D-01, 5.5D-01, 5.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.270712 2 C s 285 -4.567024 11 N s
160 3.602346 6 C px 159 3.195942 6 C s
101 -2.994928 4 C s 314 2.726899 13 H s
364 -2.667485 18 H s 131 2.605632 5 C px
344 -2.595812 16 H s 130 2.218986 5 C s
Vector 52 Occ=0.000000D+00 E= 7.366181D-02
MO Center= 9.5D-01, 1.7D-01, -1.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.597837 11 N s 178 4.870405 7 H s
101 -4.501163 4 C s 160 -4.187857 6 C px
374 3.113604 19 H s 131 -2.886839 5 C px
130 -2.847877 5 C s 198 -2.661668 8 C s
162 -2.510434 6 C pz 200 -1.861622 8 C py
Vector 53 Occ=0.000000D+00 E= 8.223787D-02
MO Center= -8.2D-01, 5.5D-01, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.152489 4 C s 43 -9.415414 2 C s
45 3.093478 2 C py 324 -2.966726 14 H s
130 2.909558 5 C s 103 -2.805240 4 C py
104 2.791796 4 C pz 46 2.609945 2 C pz
200 -2.580590 8 C py 159 -2.485550 6 C s
Vector 54 Occ=0.000000D+00 E= 8.483887D-02
MO Center= 9.2D-02, -2.3D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.162174 4 C s 159 -8.728900 6 C s
43 -5.938923 2 C s 160 -5.899287 6 C px
285 3.788600 11 N s 131 3.658920 5 C px
324 3.082986 14 H s 314 -2.895410 13 H s
130 -2.745014 5 C s 199 2.224842 8 C px
Vector 55 Occ=0.000000D+00 E= 8.791324D-02
MO Center= 1.1D-01, 3.8D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.412698 8 C s 43 6.301884 2 C s
161 5.303269 6 C py 104 -4.843849 4 C pz
130 -4.030663 5 C s 324 -2.740036 14 H s
101 -2.639750 4 C s 199 2.310443 8 C px
200 2.276294 8 C py 285 -2.223692 11 N s
Vector 56 Occ=0.000000D+00 E= 9.259416D-02
MO Center= 3.3D-01, -7.1D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.001315 8 C s 159 -7.661869 6 C s
130 -6.421530 5 C s 101 4.516868 4 C s
200 4.406689 8 C py 43 3.815459 2 C s
102 2.096543 4 C px 160 1.887787 6 C px
201 1.839161 8 C pz 227 -1.657314 9 O s
Vector 57 Occ=0.000000D+00 E= 9.853213D-02
MO Center= -3.2D-01, 7.3D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.018192 8 C s 43 7.095434 2 C s
130 -6.895569 5 C s 101 -5.680505 4 C s
161 5.329743 6 C py 46 -3.517533 2 C pz
159 -3.224130 6 C s 200 2.958055 8 C py
160 -2.214735 6 C px 314 -2.153515 13 H s
Vector 58 Occ=0.000000D+00 E= 1.028547D-01
MO Center= 1.1D-01, 1.2D+00, -6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.797356 4 C s 159 -5.807044 6 C s
131 5.724752 5 C px 198 5.268887 8 C s
334 -4.694313 15 H s 344 -3.457572 16 H s
43 3.171198 2 C s 314 -2.794238 13 H s
103 2.454063 4 C py 102 1.885010 4 C px
Vector 59 Occ=0.000000D+00 E= 1.057374D-01
MO Center= 1.0D-01, -4.0D-01, -6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.953293 4 C s 159 -14.775389 6 C s
198 11.477847 8 C s 130 -9.725747 5 C s
162 7.678323 6 C pz 160 -5.874995 6 C px
285 5.213696 11 N s 43 -4.930809 2 C s
131 4.856853 5 C px 178 -4.824434 7 H s
Vector 60 Occ=0.000000D+00 E= 1.103050D-01
MO Center= 7.2D-01, 5.1D-02, 9.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.108235 6 C s 101 -11.804232 4 C s
43 9.595060 2 C s 130 8.470744 5 C s
178 -7.604025 7 H s 198 -3.990985 8 C s
162 3.737737 6 C pz 131 -3.403618 5 C px
102 -2.472321 4 C px 133 -2.459503 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.181852D-01
MO Center= 7.0D-01, 1.2D-02, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.685074 8 C s 43 -11.851349 2 C s
159 -7.110842 6 C s 101 7.054708 4 C s
161 6.898934 6 C py 104 5.908119 4 C pz
131 -4.802253 5 C px 133 -4.819675 5 C pz
178 4.598728 7 H s 130 -4.557789 5 C s
Vector 62 Occ=0.000000D+00 E= 1.292554D-01
MO Center= -1.8D-01, 1.0D+00, 3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.604611 4 C s 178 -7.265850 7 H s
162 6.773260 6 C pz 132 -6.100822 5 C py
334 5.911531 15 H s 198 -5.756445 8 C s
131 5.373529 5 C px 344 -5.369292 16 H s
133 -4.622593 5 C pz 159 -3.290635 6 C s
Vector 63 Occ=0.000000D+00 E= 1.306016D-01
MO Center= 1.7D-02, 5.6D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.566249 8 C s 159 -16.842107 6 C s
130 -14.608642 5 C s 101 9.006380 4 C s
161 7.740446 6 C py 103 -6.644634 4 C py
314 6.289546 13 H s 200 5.787427 8 C py
334 -5.380924 15 H s 132 5.055076 5 C py
Vector 64 Occ=0.000000D+00 E= 1.340708D-01
MO Center= 3.3D-01, 4.0D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.623602 6 C s 131 -7.648620 5 C px
102 -6.789098 4 C px 43 -6.602808 2 C s
101 -6.586265 4 C s 130 6.282797 5 C s
285 -5.701851 11 N s 160 5.494012 6 C px
46 5.139559 2 C pz 103 4.408223 4 C py
Vector 65 Occ=0.000000D+00 E= 1.375990D-01
MO Center= 4.8D-01, 2.5D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.025810 4 C s 324 -4.643646 14 H s
162 4.475227 6 C pz 160 4.213135 6 C px
344 -3.536019 16 H s 199 -3.338899 8 C px
103 -3.209708 4 C py 45 2.981443 2 C py
354 2.798380 17 H s 178 -2.756557 7 H s
Vector 66 Occ=0.000000D+00 E= 1.416012D-01
MO Center= -5.3D-01, 1.2D-01, -7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.474497 8 C s 324 10.037523 14 H s
161 9.482393 6 C py 133 -6.958137 5 C pz
43 -6.026157 2 C s 130 -5.517065 5 C s
178 -5.402816 7 H s 344 -5.224670 16 H s
199 4.892900 8 C px 162 4.780352 6 C pz
Vector 67 Occ=0.000000D+00 E= 1.441168D-01
MO Center= 2.2D-01, 6.3D-01, -8.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.093582 4 C s 159 -15.217635 6 C s
130 -9.166294 5 C s 198 9.116419 8 C s
160 4.802686 6 C px 344 3.950943 16 H s
314 -3.763651 13 H s 162 2.540591 6 C pz
43 -2.456264 2 C s 199 2.431003 8 C px
Vector 68 Occ=0.000000D+00 E= 1.480019D-01
MO Center= 2.9D-01, -2.6D-02, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.472356 4 C s 43 -22.630709 2 C s
46 6.974577 2 C pz 159 -6.673064 6 C s
104 6.468384 4 C pz 130 5.842140 5 C s
314 3.443899 13 H s 44 -3.125247 2 C px
324 -3.119118 14 H s 133 3.076084 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.518686D-01
MO Center= 9.7D-01, -6.8D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.963007 5 C s 198 -11.067100 8 C s
159 9.808210 6 C s 43 -8.921659 2 C s
285 -4.994708 11 N s 160 3.777846 6 C px
131 -3.750157 5 C px 200 -3.135117 8 C py
104 2.897466 4 C pz 161 -2.881908 6 C py
Vector 70 Occ=0.000000D+00 E= 1.587047D-01
MO Center= -4.4D-01, 7.2D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.252594 2 C s 102 8.736514 4 C px
130 -8.502802 5 C s 132 -7.803042 5 C py
334 7.079350 15 H s 101 -5.907417 4 C s
160 5.585155 6 C px 304 -5.467898 12 H s
45 -5.425462 2 C py 198 -5.314230 8 C s
Vector 71 Occ=0.000000D+00 E= 1.600151D-01
MO Center= 2.3D-01, 6.3D-01, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -14.603208 8 C s 43 14.051537 2 C s
161 -9.773291 6 C py 103 -7.371683 4 C py
102 7.014763 4 C px 133 6.576083 5 C pz
314 6.188739 13 H s 46 -4.715982 2 C pz
104 -4.692538 4 C pz 334 -4.526122 15 H s
Vector 72 Occ=0.000000D+00 E= 1.755204D-01
MO Center= 1.7D+00, 6.5D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.343659 2 C s 178 -5.185970 7 H s
198 4.385449 8 C s 364 4.068645 18 H s
101 -3.993518 4 C s 288 -3.791493 11 N pz
104 -3.733196 4 C pz 314 -3.197846 13 H s
162 2.924730 6 C pz 130 -2.488318 5 C s
Vector 73 Occ=0.000000D+00 E= 1.814581D-01
MO Center= 9.4D-01, 6.3D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.303480 6 C s 130 18.050788 5 C s
101 -16.324041 4 C s 198 -16.080358 8 C s
43 -11.760285 2 C s 131 -11.477574 5 C px
102 -9.060593 4 C px 178 -5.373013 7 H s
161 -3.788695 6 C py 104 3.750040 4 C pz
Vector 74 Occ=0.000000D+00 E= 1.912827D-01
MO Center= 9.7D-02, 3.8D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.198057 4 C s 159 -29.713868 6 C s
131 17.758449 5 C px 43 -13.450100 2 C s
132 -11.429727 5 C py 102 10.987944 4 C px
285 10.798808 11 N s 162 9.571805 6 C pz
130 -8.883539 5 C s 160 -6.307790 6 C px
Vector 75 Occ=0.000000D+00 E= 1.975292D-01
MO Center= -2.5D-01, 2.4D-01, -9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.917540 4 C s 159 -19.577615 6 C s
198 18.774172 8 C s 130 -9.670429 5 C s
43 -8.468486 2 C s 131 7.359967 5 C px
162 6.894363 6 C pz 104 6.002826 4 C pz
178 -5.800945 7 H s 160 4.806112 6 C px
Vector 76 Occ=0.000000D+00 E= 2.048881D-01
MO Center= 7.4D-02, -2.1D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.209327 4 C s 198 -18.459747 8 C s
43 -15.146762 2 C s 161 -12.817906 6 C py
130 10.247797 5 C s 131 8.097901 5 C px
133 5.964264 5 C pz 162 5.635504 6 C pz
132 -4.315864 5 C py 46 4.068891 2 C pz
Vector 77 Occ=0.000000D+00 E= 2.099125D-01
MO Center= 1.1D+00, 4.1D-02, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.956921 4 C s 198 14.723202 8 C s
43 -12.869344 2 C s 159 -9.774060 6 C s
162 9.612825 6 C pz 178 -6.577092 7 H s
199 5.375986 8 C px 131 5.094449 5 C px
285 -4.777595 11 N s 161 4.503002 6 C py
Vector 78 Occ=0.000000D+00 E= 2.163409D-01
MO Center= -1.3D-01, 4.4D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.507381 2 C s 101 -17.019823 4 C s
198 14.750170 8 C s 104 -9.879953 4 C pz
132 8.833937 5 C py 130 -8.543366 5 C s
133 7.241954 5 C pz 334 -5.777778 15 H s
200 4.931698 8 C py 344 4.445354 16 H s
Vector 79 Occ=0.000000D+00 E= 2.251006D-01
MO Center= 1.5D-01, 3.7D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.072979 8 C s 159 -15.612516 6 C s
101 13.324158 4 C s 161 12.681367 6 C py
130 -11.868899 5 C s 43 -6.347920 2 C s
285 -6.228924 11 N s 200 5.809089 8 C py
103 5.331638 4 C py 160 4.176010 6 C px
Vector 80 Occ=0.000000D+00 E= 2.293133D-01
MO Center= -3.6D-01, -6.2D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.659990 4 C s 198 -8.970361 8 C s
161 -7.597091 6 C py 159 -6.735021 6 C s
133 6.282563 5 C pz 131 5.925817 5 C px
178 4.611687 7 H s 162 -4.398667 6 C pz
102 4.227713 4 C px 43 -3.901732 2 C s
Vector 81 Occ=0.000000D+00 E= 2.370318D-01
MO Center= 7.6D-01, -1.9D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.301649 6 C s 130 13.866027 5 C s
198 -12.463244 8 C s 101 -6.308360 4 C s
102 -6.080562 4 C px 126 -5.167131 5 C s
161 -5.119310 6 C py 131 -3.964342 5 C px
103 3.833479 4 C py 285 -3.643954 11 N s
Vector 82 Occ=0.000000D+00 E= 2.416287D-01
MO Center= -4.0D-01, 9.6D-01, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.769101 2 C s 130 -17.502233 5 C s
131 13.222162 5 C px 159 -12.680163 6 C s
104 -10.869614 4 C pz 102 10.620956 4 C px
46 -9.290621 2 C pz 101 -6.433628 4 C s
44 6.034799 2 C px 14 -5.546287 1 O s
Vector 83 Occ=0.000000D+00 E= 2.507530D-01
MO Center= 3.1D-01, -1.4D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.507503 6 C s 101 -16.485269 4 C s
285 -10.860637 11 N s 130 10.224271 5 C s
43 8.159097 2 C s 103 6.841975 4 C py
132 -6.467876 5 C py 178 -6.303680 7 H s
160 6.025346 6 C px 198 -5.755046 8 C s
Vector 84 Occ=0.000000D+00 E= 2.625884D-01
MO Center= 1.5D-01, -9.2D-02, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.342177 8 C s 43 -9.515429 2 C s
101 9.304378 4 C s 162 6.749317 6 C pz
178 -6.435118 7 H s 104 5.856791 4 C pz
159 -4.905431 6 C s 161 4.700047 6 C py
155 4.289690 6 C s 314 3.673358 13 H s
Vector 85 Occ=0.000000D+00 E= 2.712873D-01
MO Center= 9.5D-02, -1.2D+00, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.223297 8 C s 159 -23.019119 6 C s
101 18.158140 4 C s 130 -17.768830 5 C s
200 7.897363 8 C py 285 6.382522 11 N s
126 -5.348165 5 C s 227 -4.382341 9 O s
161 4.079469 6 C py 194 3.974774 8 C s
Vector 86 Occ=0.000000D+00 E= 2.735083D-01
MO Center= -7.4D-01, 3.1D-02, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.524445 4 C s 159 -24.142705 6 C s
43 -15.447202 2 C s 130 -9.161879 5 C s
131 7.993679 5 C px 132 -7.416724 5 C py
198 6.964122 8 C s 285 6.925632 11 N s
103 6.666621 4 C py 104 6.326061 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.776170D-01
MO Center= 4.9D-01, -4.9D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.415523 4 C s 159 -21.398603 6 C s
198 17.580178 8 C s 43 -17.043462 2 C s
285 16.764062 11 N s 160 -14.374404 6 C px
130 -13.299559 5 C s 162 12.072956 6 C pz
199 8.859738 8 C px 161 7.210679 6 C py
Vector 88 Occ=0.000000D+00 E= 2.824627D-01
MO Center= 4.6D-01, -1.2D+00, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.412068 4 C s 159 -21.898142 6 C s
198 16.056264 8 C s 130 -11.596789 5 C s
43 -8.226117 2 C s 162 7.584253 6 C pz
200 6.738451 8 C py 161 6.265484 6 C py
131 5.208292 5 C px 132 -3.933516 5 C py
Vector 89 Occ=0.000000D+00 E= 2.858266D-01
MO Center= -3.1D-02, 9.7D-02, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.079506 8 C s 130 -7.524161 5 C s
103 -6.133830 4 C py 159 -6.099871 6 C s
161 5.475057 6 C py 43 5.352790 2 C s
131 -5.103779 5 C px 285 4.175989 11 N s
126 -4.063859 5 C s 314 3.419077 13 H s
Vector 90 Occ=0.000000D+00 E= 2.918907D-01
MO Center= -1.2D+00, 6.0D-02, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.024907 4 C s 159 -17.517923 6 C s
198 15.273877 8 C s 43 -11.598070 2 C s
130 -11.078688 5 C s 160 6.926193 6 C px
161 5.529647 6 C py 200 4.514342 8 C py
285 3.373584 11 N s 104 3.251555 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.979547D-01
MO Center= -7.8D-02, -1.4D+00, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.047330 4 C s 159 -8.051446 6 C s
162 7.719142 6 C pz 285 6.840834 11 N s
130 -4.359861 5 C s 201 -3.708745 8 C pz
43 -3.663917 2 C s 303 -3.618768 12 H s
178 -3.433100 7 H s 14 3.162765 1 O s
Vector 92 Occ=0.000000D+00 E= 3.043925D-01
MO Center= -8.8D-01, 8.7D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.610580 4 C s 43 -30.380312 2 C s
159 -22.955478 6 C s 198 11.771351 8 C s
104 8.375082 4 C pz 46 7.132431 2 C pz
162 6.392353 6 C pz 103 -5.615622 4 C py
324 -4.979592 14 H s 131 4.647145 5 C px
Vector 93 Occ=0.000000D+00 E= 3.142116D-01
MO Center= -5.9D-01, 3.7D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.007852 8 C s 101 11.585293 4 C s
159 -11.409587 6 C s 43 -11.066073 2 C s
160 -9.436383 6 C px 161 9.288959 6 C py
130 -7.983188 5 C s 162 6.541301 6 C pz
103 5.936137 4 C py 39 5.085052 2 C s
Vector 94 Occ=0.000000D+00 E= 3.174398D-01
MO Center= -7.8D-01, -4.7D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.757723 4 C s 159 -10.167198 6 C s
162 7.876734 6 C pz 102 6.915983 4 C px
131 6.100712 5 C px 103 -5.478130 4 C py
201 -4.598863 8 C pz 314 4.569046 13 H s
324 -3.332830 14 H s 14 -2.805843 1 O s
Vector 95 Occ=0.000000D+00 E= 3.216765D-01
MO Center= -7.3D-01, -2.1D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.256984 8 C s 101 14.751947 4 C s
159 -12.158430 6 C s 160 10.770941 6 C px
285 -7.711034 11 N s 130 -7.331978 5 C s
256 -5.823562 10 O s 161 5.551608 6 C py
103 3.577812 4 C py 353 3.564147 17 H s
Vector 96 Occ=0.000000D+00 E= 3.334481D-01
MO Center= -1.3D+00, 9.1D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.452393 4 C s 159 -9.706092 6 C s
178 7.413482 7 H s 162 -5.599100 6 C pz
46 -4.487849 2 C pz 102 4.385722 4 C px
103 -3.659848 4 C py 160 3.536443 6 C px
334 -3.503321 15 H s 198 3.102943 8 C s
Vector 97 Occ=0.000000D+00 E= 3.405688D-01
MO Center= -4.7D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.220093 11 N s 43 16.324490 2 C s
130 -9.693533 5 C s 160 -8.886427 6 C px
131 7.276063 5 C px 159 -5.997589 6 C s
303 5.354568 12 H s 104 -5.119292 4 C pz
72 -5.045633 3 O s 102 5.009169 4 C px
Vector 98 Occ=0.000000D+00 E= 3.556745D-01
MO Center= -2.4D-01, 3.9D-01, -7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.040738 2 C s 130 -9.736861 5 C s
159 -8.376062 6 C s 72 -5.573650 3 O s
102 5.048030 4 C px 162 5.066789 6 C pz
131 5.013010 5 C px 324 3.741148 14 H s
178 -3.553742 7 H s 46 -3.141023 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.629199D-01
MO Center= -4.0D-02, 4.0D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.432962 5 C s 198 -24.254434 8 C s
43 -23.548663 2 C s 101 22.147735 4 C s
159 19.738241 6 C s 132 -7.673655 5 C py
161 -7.531991 6 C py 178 -7.439709 7 H s
46 7.091582 2 C pz 104 6.487178 4 C pz
Vector 100 Occ=0.000000D+00 E= 3.674126D-01
MO Center= -2.1D-02, -6.7D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.906979 4 C s 159 -13.554273 6 C s
285 8.335833 11 N s 198 -6.852777 8 C s
256 6.252869 10 O s 131 6.014495 5 C px
102 5.869794 4 C px 14 -5.444060 1 O s
103 -4.949607 4 C py 314 4.405210 13 H s
Vector 101 Occ=0.000000D+00 E= 3.806299D-01
MO Center= -6.7D-01, 6.4D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.852993 8 C s 130 -9.758033 5 C s
161 8.385836 6 C py 159 -8.257815 6 C s
43 -7.328797 2 C s 103 7.125167 4 C py
162 6.985732 6 C pz 132 -5.761591 5 C py
14 5.489752 1 O s 133 -5.243269 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.864472D-01
MO Center= 3.0D-01, -7.3D-01, -7.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.428738 4 C s 159 -22.394057 6 C s
256 15.563639 10 O s 198 -13.526986 8 C s
285 12.128778 11 N s 131 10.087934 5 C px
130 -8.606427 5 C s 162 8.476778 6 C pz
102 8.179207 4 C px 353 -7.670462 17 H s
Vector 103 Occ=0.000000D+00 E= 3.905446D-01
MO Center= -7.1D-02, -2.4D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.399276 4 C s 159 -18.930008 6 C s
43 -16.451066 2 C s 198 -9.120597 8 C s
131 8.215666 5 C px 285 7.984476 11 N s
14 7.817592 1 O s 39 -6.430827 2 C s
303 -6.066844 12 H s 133 5.421560 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.958550D-01
MO Center= -5.6D-01, -1.6D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.134798 4 C s 159 -24.446556 6 C s
285 14.503330 11 N s 131 13.265175 5 C px
102 12.082698 4 C px 43 11.510545 2 C s
130 -11.148602 5 C s 14 -10.896131 1 O s
198 -8.988990 8 C s 132 -6.447211 5 C py
Vector 105 Occ=0.000000D+00 E= 4.158512D-01
MO Center= -5.8D-02, -3.9D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.585046 2 C s 101 -13.814716 4 C s
285 -13.772597 11 N s 14 -10.704495 1 O s
160 8.575555 6 C px 303 6.157929 12 H s
199 -5.667242 8 C px 256 5.386473 10 O s
46 -4.634996 2 C pz 104 -4.378358 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.276481D-01
MO Center= -3.5D-01, 2.6D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.102001 2 C s 130 -8.625755 5 C s
159 -7.808101 6 C s 103 7.729685 4 C py
39 6.479931 2 C s 131 5.742855 5 C px
14 -5.447475 1 O s 314 -5.363385 13 H s
227 5.247318 9 O s 132 -4.872261 5 C py
Vector 107 Occ=0.000000D+00 E= 4.401829D-01
MO Center= -9.9D-02, 3.8D-01, -2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -26.692095 8 C s 159 24.626031 6 C s
101 -19.095024 4 C s 130 17.953791 5 C s
97 -9.984352 4 C s 131 -7.783383 5 C px
200 -6.460294 8 C py 161 -5.724846 6 C py
227 4.579763 9 O s 39 3.901351 2 C s
Vector 108 Occ=0.000000D+00 E= 4.488918D-01
MO Center= 5.9D-01, 3.4D-01, -5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.347721 8 C s 132 6.536575 5 C py
126 6.101865 5 C s 161 5.958064 6 C py
194 5.832466 8 C s 200 5.799544 8 C py
256 -5.703420 10 O s 101 -5.476717 4 C s
227 -5.071109 9 O s 285 -5.073372 11 N s
Vector 109 Occ=0.000000D+00 E= 4.559196D-01
MO Center= -5.3D-01, 6.9D-01, 3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.262034 3 O s 159 6.686849 6 C s
43 -6.193723 2 C s 101 -6.119903 4 C s
155 5.450565 6 C s 103 4.997174 4 C py
39 -4.570529 2 C s 162 4.220025 6 C pz
130 3.875794 5 C s 133 -3.452994 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.712590D-01
MO Center= -3.8D-02, 7.5D-01, -4.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.752232 6 C s 43 8.169577 2 C s
194 -6.770430 8 C s 198 -5.109629 8 C s
133 -4.905345 5 C pz 227 4.902800 9 O s
132 -4.612909 5 C py 14 -4.407970 1 O s
162 4.232906 6 C pz 39 4.139256 2 C s
Vector 111 Occ=0.000000D+00 E= 4.786573D-01
MO Center= -7.6D-01, 1.7D-01, -2.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.060595 2 C s 198 10.784809 8 C s
227 -8.072644 9 O s 39 7.763517 2 C s
14 -7.660833 1 O s 97 6.099331 4 C s
155 6.126723 6 C s 159 -5.781996 6 C s
130 -5.428623 5 C s 72 -4.494393 3 O s
Vector 112 Occ=0.000000D+00 E= 4.831219D-01
MO Center= 2.5D-01, 2.9D-01, -2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.975974 4 C s 43 -12.228338 2 C s
159 -9.438966 6 C s 133 7.866453 5 C pz
126 -5.192068 5 C s 344 5.182578 16 H s
161 -5.040624 6 C py 103 -4.698889 4 C py
162 4.527394 6 C pz 131 4.408395 5 C px
Vector 113 Occ=0.000000D+00 E= 5.006037D-01
MO Center= 2.3D-02, -1.2D-01, -3.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.407711 8 C s 130 -13.697351 5 C s
159 -11.581576 6 C s 227 -8.885930 9 O s
194 8.765259 8 C s 161 7.885420 6 C py
43 6.717219 2 C s 200 5.654193 8 C py
256 -5.156942 10 O s 285 4.766525 11 N s
center of mass
--------------
x = -0.12001432 y = -0.02151576 z = 0.08729101
moments of inertia (a.u.)
------------------
1490.589805105486 537.126936645066 438.407115602758
537.126936645066 1565.143538832313 -314.336683302356
438.407115602758 -314.336683302356 2252.495068648340
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.206685 2.676999 2.676999 -3.147314
1 0 1 0 0.167333 -0.698644 -0.698644 1.564620
1 0 0 1 -1.067332 -2.006416 -2.006416 2.945499
2 2 0 0 -40.925753 -339.874058 -339.874058 638.822363
2 1 1 0 4.093373 138.167280 138.167280 -272.241187
2 1 0 1 5.919739 113.823110 113.823110 -221.726482
2 0 2 0 -54.394593 -310.924402 -310.924402 567.454211
2 0 1 1 -6.708375 -77.946179 -77.946179 149.183983
2 0 0 2 -47.030926 -133.351013 -133.351013 219.671100
Line search:
step= 1.00 grad=-7.0D-05 hess= 1.5D-05 energy= -551.835097 mode=downhill
new step= 2.32 predicted energy= -551.835124
--------
Step 18
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.79670370 0.11910450 1.45838297
2 C 6.0000 -1.59744018 1.26153071 0.77759502
3 O 8.0000 -1.78097730 2.33395101 1.29135488
4 C 6.0000 -1.10612986 1.11181396 -0.65914124
5 C 6.0000 0.42652711 1.02919599 -0.76480246
6 C 6.0000 1.11936988 -0.09857859 0.03164197
7 H 1.0000 0.89293843 0.03327528 1.09053057
8 C 6.0000 0.55036412 -1.46972130 -0.37043969
9 O 8.0000 -0.56227170 -1.83653759 -0.06293380
10 O 8.0000 1.36397275 -2.21831508 -1.10228851
11 N 7.0000 2.56699719 -0.08899174 -0.23252510
12 H 1.0000 -1.52354932 -0.65963924 0.92537459
13 H 1.0000 -1.43580503 1.99810777 -1.19689786
14 H 1.0000 -1.56648232 0.24381020 -1.12916321
15 H 1.0000 0.84804090 1.97404879 -0.41498490
16 H 1.0000 0.69846895 0.92660636 -1.81833671
17 H 1.0000 2.20568419 -1.70598131 -1.15001936
18 H 1.0000 3.10400410 -0.25544227 0.60894539
19 H 1.0000 2.87215151 0.79754897 -0.61115126
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.8689148130
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.3774341973 1.7394165178 2.7247342879
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.31138E-06
Largest S eigenvalue : 6.31138E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.31D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1377.2
Time prior to 1st pass: 1377.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8345719946 -1.12D+03 2.04D-04 3.21D-03 1382.8
d= 0,ls=0.0,diis 2 -551.8351145069 -5.43D-04 3.46D-05 5.47D-05 1388.4
d= 0,ls=0.0,diis 3 -551.8351177156 -3.21D-06 1.68D-05 5.29D-05 1394.0
d= 0,ls=0.0,diis 4 -551.8351211844 -3.47D-06 5.99D-06 1.42D-05 1399.7
d= 0,ls=0.0,diis 5 -551.8351223205 -1.14D-06 2.28D-06 1.35D-06 1405.3
d= 0,ls=0.0,diis 6 -551.8351224389 -1.18D-07 1.03D-06 1.30D-07 1410.9
Total DFT energy = -551.835122438929
One electron energy = -1881.388778939599
Coulomb energy = 832.558395299131
Exchange-Corr. energy = -71.873653611481
Nuclear repulsion energy = 568.868914813020
Numeric. integr. density = 78.000044641547
Total iterative time = 33.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020430D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452877 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138504D+00
MO Center= 8.1D-01, -1.9D+00, -6.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.406720 10 O s 219 0.251064 9 O s
252 0.251152 10 O s 190 0.227719 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099476D+00
MO Center= -1.7D+00, 8.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.399579 1 O s 64 0.263038 3 O s
10 0.243746 1 O s 35 0.230625 2 C s
68 0.158159 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056684D+00
MO Center= 2.5D-01, -1.7D+00, -3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.412343 9 O s 248 -0.307742 10 O s
223 0.299360 9 O s 252 -0.196033 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019079D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.401178 3 O s 6 -0.333258 1 O s
68 0.277304 3 O s 10 -0.212672 1 O s
Vector 15 Occ=2.000000D+00 E=-9.485798D-01
MO Center= 2.2D+00, -1.2D-02, -1.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433389 11 N s 151 0.224368 6 C s
281 0.222457 11 N s 273 -0.150600 11 N s
Vector 16 Occ=2.000000D+00 E=-8.252612D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313837 5 C s 93 0.264109 4 C s
277 -0.174778 11 N s
Vector 17 Occ=2.000000D+00 E=-7.432619D-01
MO Center= 3.7D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294154 6 C s 93 -0.264986 4 C s
277 -0.162466 11 N s 190 0.155186 8 C s
Vector 18 Occ=2.000000D+00 E=-6.730684D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298402 5 C s 190 -0.188084 8 C s
93 -0.173634 4 C s 35 -0.157615 2 C s
Vector 19 Occ=2.000000D+00 E=-6.362008D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.268263 10 O px 190 -0.198306 8 C s
245 0.183485 10 O px 253 0.176031 10 O px
Vector 20 Occ=2.000000D+00 E=-6.111253D-01
MO Center= -1.3D+00, 1.9D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288227 1 O py 35 0.240688 2 C s
4 0.196945 1 O py 12 0.184268 1 O py
Vector 21 Occ=2.000000D+00 E=-5.650845D-01
MO Center= 7.8D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.158657 8 C s
Vector 22 Occ=2.000000D+00 E=-5.514108D-01
MO Center= 1.5D+00, 1.5D-01, -7.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.172941 11 N pz 362 0.169344 18 H s
Vector 23 Occ=2.000000D+00 E=-5.288331D-01
MO Center= 1.1D+00, -1.8D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205399 11 N px 152 0.188824 6 C px
Vector 24 Occ=2.000000D+00 E=-5.125919D-01
MO Center= -3.6D-01, 4.3D-01, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.175100 2 C s
Vector 25 Occ=2.000000D+00 E=-4.999159D-01
MO Center= 1.2D-01, -4.3D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.187844 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781233D-01
MO Center= 2.8D-01, -1.0D+00, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192242 8 C px 223 0.181548 9 O s
220 -0.169471 9 O px 251 0.156550 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629864D-01
MO Center= -4.8D-01, -7.9D-02, -5.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.239932 4 C s 159 -0.186640 6 C s
9 -0.153003 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.571909D-01
MO Center= -7.7D-01, 1.0D+00, 5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.160457 2 C px 101 -0.159497 4 C s
68 0.157773 3 O s
Vector 29 Occ=2.000000D+00 E=-4.465818D-01
MO Center= -5.9D-01, 9.2D-01, 2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.183631 3 O s 66 0.173221 3 O py
Vector 30 Occ=2.000000D+00 E=-4.230265D-01
MO Center= -5.0D-02, -1.1D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.146704 5 C pz 130 -0.134950 5 C s
Vector 31 Occ=2.000000D+00 E=-4.086996D-01
MO Center= -1.9D-01, 1.5D-02, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.223831 6 C s 198 -0.200703 8 C s
130 0.198041 5 C s 250 0.179557 10 O py
Vector 32 Occ=2.000000D+00 E=-3.975648D-01
MO Center= -1.1D-01, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.173908 8 C s
Vector 33 Occ=2.000000D+00 E=-3.873792D-01
MO Center= -9.6D-02, 5.0D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.189719 5 C px 94 0.175370 4 C px
Vector 34 Occ=2.000000D+00 E=-3.640426D-01
MO Center= -1.1D+00, 6.5D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244528 1 O pz 13 0.195548 1 O pz
5 0.169524 1 O pz 10 0.164085 1 O s
Vector 35 Occ=2.000000D+00 E=-3.512475D-01
MO Center= 3.5D-01, -1.8D+00, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.341803 4 C s 159 -0.322669 6 C s
222 -0.260324 9 O pz 251 0.247385 10 O pz
226 -0.230280 9 O pz 255 0.226858 10 O pz
130 -0.191425 5 C s 218 -0.177813 9 O pz
247 0.168663 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.352495D-01
MO Center= 1.4D+00, -6.3D-01, -2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.199920 11 N pz 279 0.194200 11 N py
283 0.191973 11 N py 284 0.188663 11 N pz
221 0.186168 9 O py 225 0.173859 9 O py
281 -0.162648 11 N s
Vector 37 Occ=2.000000D+00 E=-3.203134D-01
MO Center= -1.6D+00, 1.0D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280593 3 O px 7 0.264664 1 O px
11 0.254189 1 O px 69 -0.242520 3 O px
61 -0.191835 3 O px 3 0.181557 1 O px
Vector 38 Occ=2.000000D+00 E=-2.989967D-01
MO Center= 5.9D-01, -8.6D-01, -8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.255522 9 O py 225 0.242960 9 O py
217 0.177429 9 O py 279 -0.159403 11 N py
283 -0.151938 11 N py
Vector 39 Occ=2.000000D+00 E=-2.764443D-01
MO Center= -1.6D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.431051 4 C s 67 -0.345735 3 O pz
71 -0.314769 3 O pz 159 -0.259585 6 C s
63 -0.239430 3 O pz 43 -0.191098 2 C s
Vector 40 Occ=0.000000D+00 E=-3.754789D-02
MO Center= 2.4D+00, 3.0D-01, -8.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.440913 6 C s 130 1.177131 5 C s
43 1.133575 2 C s 364 -0.788462 18 H s
160 0.728545 6 C px 334 -0.630882 15 H s
374 -0.623261 19 H s 178 -0.579672 7 H s
155 0.494539 6 C s 281 0.481927 11 N s
Vector 41 Occ=0.000000D+00 E=-3.219972D-02
MO Center= 1.1D+00, -1.0D+00, -2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.538769 6 C s 374 -0.496680 19 H s
364 -0.464786 18 H s 178 0.396491 7 H s
130 0.392731 5 C s 197 -0.383041 8 C pz
162 -0.374765 6 C pz 160 0.359069 6 C px
281 0.343121 11 N s 101 -0.338324 4 C s
Vector 42 Occ=0.000000D+00 E=-1.463804D-02
MO Center= 6.1D-02, 9.9D-01, -8.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.881066 4 C s 344 -1.596796 16 H s
198 1.302790 8 C s 314 -1.120065 13 H s
159 -1.042918 6 C s 178 0.836114 7 H s
364 0.785487 18 H s 133 -0.747449 5 C pz
161 0.542345 6 C py 324 -0.440768 14 H s
Vector 43 Occ=0.000000D+00 E=-4.979732D-04
MO Center= 1.4D+00, 5.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.065076 8 C s 374 1.660898 19 H s
178 -1.564466 7 H s 130 -1.169666 5 C s
334 1.144887 15 H s 324 -1.063111 14 H s
162 0.920361 6 C pz 161 0.827976 6 C py
133 -0.823208 5 C pz 131 -0.723827 5 C px
Vector 44 Occ=0.000000D+00 E= 5.938153D-03
MO Center= -1.3D+00, 1.2D+00, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.936066 4 C s 198 2.849573 8 C s
159 -1.595797 6 C s 178 -1.228353 7 H s
314 -1.219910 13 H s 131 1.165008 5 C px
43 1.055382 2 C s 344 -0.915023 16 H s
161 0.881078 6 C py 200 0.868833 8 C py
Vector 45 Occ=0.000000D+00 E= 6.804705D-03
MO Center= 1.8D+00, -1.9D-01, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.751962 8 C s 354 -1.964731 17 H s
130 -1.580124 5 C s 178 1.519914 7 H s
159 -1.396795 6 C s 314 1.254243 13 H s
334 1.227487 15 H s 344 -1.173127 16 H s
161 0.974953 6 C py 199 0.933075 8 C px
Vector 46 Occ=0.000000D+00 E= 2.726191D-02
MO Center= 1.1D+00, 4.7D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.351718 4 C s 159 -3.590992 6 C s
160 2.614555 6 C px 364 -2.217540 18 H s
178 2.162328 7 H s 334 1.817327 15 H s
314 -1.795501 13 H s 132 -1.678683 5 C py
43 -1.596506 2 C s 131 1.237855 5 C px
Vector 47 Occ=0.000000D+00 E= 3.195163D-02
MO Center= -3.5D-01, 3.8D-01, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.778381 6 C s 101 6.224676 4 C s
130 -4.116928 5 C s 324 -3.659576 14 H s
103 -2.909029 4 C py 314 2.919497 13 H s
344 2.811473 16 H s 198 2.729224 8 C s
374 -2.206553 19 H s 131 1.835179 5 C px
Vector 48 Occ=0.000000D+00 E= 3.383247D-02
MO Center= 8.5D-01, 3.7D-01, -1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.092767 16 H s 198 3.985137 8 C s
314 -3.078087 13 H s 130 -2.858199 5 C s
334 -2.588484 15 H s 43 2.368297 2 C s
178 2.296002 7 H s 133 2.220626 5 C pz
354 -2.187595 17 H s 101 -2.072505 4 C s
Vector 49 Occ=0.000000D+00 E= 4.444817D-02
MO Center= 2.5D-01, -3.5D-02, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.102069 2 C s 101 -5.834959 4 C s
198 5.842407 8 C s 130 -4.542299 5 C s
334 3.881101 15 H s 324 3.296874 14 H s
161 3.203957 6 C py 103 2.683029 4 C py
304 -2.324468 12 H s 314 -2.306235 13 H s
Vector 50 Occ=0.000000D+00 E= 5.235272D-02
MO Center= 2.2D-01, -5.3D-02, 1.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.063987 2 C s 131 3.648494 5 C px
334 3.652057 15 H s 178 -3.542296 7 H s
132 -3.190202 5 C py 324 3.022502 14 H s
103 2.646081 4 C py 162 2.650358 6 C pz
102 2.388547 4 C px 160 -2.251122 6 C px
Vector 51 Occ=0.000000D+00 E= 6.112359D-02
MO Center= 4.4D-01, 5.9D-01, 3.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.109857 2 C s 285 -4.481013 11 N s
160 3.544257 6 C px 159 3.184819 6 C s
101 -3.038867 4 C s 314 2.870068 13 H s
364 -2.718870 18 H s 131 2.525967 5 C px
344 -2.535812 16 H s 130 2.359765 5 C s
Vector 52 Occ=0.000000D+00 E= 7.356447D-02
MO Center= 9.7D-01, 1.7D-01, -1.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.684992 11 N s 178 4.808323 7 H s
101 -4.453538 4 C s 160 -4.237464 6 C px
374 3.070086 19 H s 131 -2.914653 5 C px
130 -2.840834 5 C s 198 -2.684985 8 C s
162 -2.454381 6 C pz 200 -1.877927 8 C py
Vector 53 Occ=0.000000D+00 E= 8.236768D-02
MO Center= -8.7D-01, 6.0D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.779869 4 C s 43 -9.796470 2 C s
45 3.150630 2 C py 104 2.857965 4 C pz
46 2.760240 2 C pz 159 -2.769271 6 C s
324 -2.727472 14 H s 103 -2.711344 4 C py
130 2.679125 5 C s 200 -2.597203 8 C py
Vector 54 Occ=0.000000D+00 E= 8.497072D-02
MO Center= 1.3D-01, -2.7D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.352063 4 C s 159 -8.524687 6 C s
160 -5.760777 6 C px 43 -5.088055 2 C s
131 3.625155 5 C px 285 3.634724 11 N s
324 3.284366 14 H s 130 -3.165861 5 C s
314 -3.004856 13 H s 199 2.104402 8 C px
Vector 55 Occ=0.000000D+00 E= 8.771661D-02
MO Center= 8.5D-02, 4.0D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.365702 8 C s 43 6.279890 2 C s
161 5.317370 6 C py 104 -4.862187 4 C pz
130 -4.048528 5 C s 101 -2.684517 4 C s
324 -2.673906 14 H s 199 2.329006 8 C px
200 2.264174 8 C py 159 -2.191191 6 C s
Vector 56 Occ=0.000000D+00 E= 9.264883D-02
MO Center= 3.4D-01, -7.3D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.160390 8 C s 159 -7.595473 6 C s
130 -6.515413 5 C s 200 4.436001 8 C py
101 4.250639 4 C s 43 4.036425 2 C s
102 2.075312 4 C px 160 1.823065 6 C px
201 1.825726 8 C pz 227 -1.668889 9 O s
Vector 57 Occ=0.000000D+00 E= 9.852471D-02
MO Center= -3.6D-01, 7.3D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.718182 8 C s 43 7.669501 2 C s
101 -6.617532 4 C s 130 -6.356629 5 C s
161 5.294257 6 C py 46 -3.579356 2 C pz
200 2.815727 8 C py 159 -2.431597 6 C s
314 -2.201931 13 H s 160 -1.981862 6 C px
Vector 58 Occ=0.000000D+00 E= 1.027835D-01
MO Center= 1.0D-01, 1.2D+00, -6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.689212 4 C s 131 5.691435 5 C px
159 -5.608135 6 C s 198 5.123466 8 C s
334 -4.629778 15 H s 344 -3.537262 16 H s
43 3.227997 2 C s 314 -2.767122 13 H s
103 2.471492 4 C py 132 1.865066 5 C py
Vector 59 Occ=0.000000D+00 E= 1.057247D-01
MO Center= 1.4D-01, -4.0D-01, -7.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.030010 4 C s 159 -14.821963 6 C s
198 11.698132 8 C s 130 -10.024764 5 C s
162 7.662535 6 C pz 160 -5.954298 6 C px
285 5.260313 11 N s 43 -4.966672 2 C s
131 4.827059 5 C px 178 -4.776980 7 H s
Vector 60 Occ=0.000000D+00 E= 1.103011D-01
MO Center= 7.8D-01, 4.7D-02, 9.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.034339 6 C s 101 -11.807395 4 C s
43 9.479091 2 C s 130 8.699944 5 C s
178 -7.702318 7 H s 198 -4.413641 8 C s
162 3.885447 6 C pz 131 -3.290817 5 C px
102 -2.451590 4 C px 133 -2.285346 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.180360D-01
MO Center= 6.7D-01, -1.3D-02, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.124784 8 C s 43 -11.452829 2 C s
161 7.149509 6 C py 159 -6.839085 6 C s
101 6.607318 4 C s 104 5.861064 4 C pz
131 -5.065364 5 C px 133 -4.832706 5 C pz
130 -4.781340 5 C s 178 4.437654 7 H s
Vector 62 Occ=0.000000D+00 E= 1.290960D-01
MO Center= -2.2D-01, 1.1D+00, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.058290 4 C s 178 -7.342612 7 H s
162 6.602696 6 C pz 132 -6.165802 5 C py
334 6.193484 15 H s 198 -5.438014 8 C s
344 -5.227299 16 H s 131 4.806976 5 C px
133 -4.717470 5 C pz 44 3.014680 2 C px
Vector 63 Occ=0.000000D+00 E= 1.303001D-01
MO Center= 4.0D-02, 5.5D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.298770 8 C s 159 -16.772212 6 C s
130 -14.553312 5 C s 101 9.174479 4 C s
161 7.678803 6 C py 103 -6.422556 4 C py
314 6.137660 13 H s 200 5.731609 8 C py
334 -5.308186 15 H s 132 4.899066 5 C py
Vector 64 Occ=0.000000D+00 E= 1.339178D-01
MO Center= 3.4D-01, 3.5D-01, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.408484 6 C s 131 -7.866376 5 C px
43 -7.010022 2 C s 102 -6.687071 4 C px
101 -6.529089 4 C s 130 6.151375 5 C s
285 -5.821536 11 N s 160 5.704957 6 C px
46 5.148178 2 C pz 103 4.482980 4 C py
Vector 65 Occ=0.000000D+00 E= 1.375932D-01
MO Center= 5.2D-01, 2.6D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.627823 4 C s 162 4.826466 6 C pz
324 -4.411364 14 H s 160 4.117495 6 C px
344 -3.721817 16 H s 199 -3.194766 8 C px
178 -3.178483 7 H s 103 -3.147882 4 C py
45 2.993596 2 C py 354 2.953122 17 H s
Vector 66 Occ=0.000000D+00 E= 1.414535D-01
MO Center= -6.0D-01, 9.0D-02, -7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.625037 8 C s 324 10.276728 14 H s
161 9.492224 6 C py 133 -6.860204 5 C pz
130 -5.942689 5 C s 43 -5.729146 2 C s
178 -5.214528 7 H s 199 5.007714 8 C px
344 -4.945184 16 H s 103 4.849557 4 C py
Vector 67 Occ=0.000000D+00 E= 1.441858D-01
MO Center= 2.4D-01, 6.3D-01, -8.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.342658 4 C s 159 -15.373216 6 C s
130 -9.391261 5 C s 198 8.571443 8 C s
160 4.612793 6 C px 344 4.233352 16 H s
314 -3.838172 13 H s 102 2.345810 4 C px
199 2.306898 8 C px 162 2.244821 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.481849D-01
MO Center= 2.9D-01, -8.1D-03, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.464912 4 C s 43 -22.515585 2 C s
46 6.911960 2 C pz 104 6.455540 4 C pz
159 -6.312612 6 C s 130 5.649065 5 C s
314 3.560016 13 H s 198 -3.242513 8 C s
324 -3.125638 14 H s 44 -3.092776 2 C px
Vector 69 Occ=0.000000D+00 E= 1.519949D-01
MO Center= 9.7D-01, -8.9D-02, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.311745 5 C s 198 -10.302279 8 C s
43 -9.071481 2 C s 159 8.824349 6 C s
285 -4.937200 11 N s 160 3.909988 6 C px
101 3.569342 4 C s 131 -3.474649 5 C px
200 -2.939939 8 C py 104 2.911369 4 C pz
Vector 70 Occ=0.000000D+00 E= 1.585092D-01
MO Center= -3.8D-01, 6.9D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.102497 2 C s 102 8.389489 4 C px
130 -8.169821 5 C s 132 -7.900529 5 C py
334 7.253496 15 H s 304 -5.529153 12 H s
45 -5.459418 2 C py 160 5.383102 6 C px
101 -5.300167 4 C s 159 -5.213636 6 C s
Vector 71 Occ=0.000000D+00 E= 1.598069D-01
MO Center= 1.8D-01, 6.5D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.064488 8 C s 43 14.697186 2 C s
161 -9.758175 6 C py 102 7.293793 4 C px
103 -7.226885 4 C py 133 6.338438 5 C pz
314 6.286830 13 H s 46 -4.818386 2 C pz
104 -4.584269 4 C pz 334 -4.136632 15 H s
Vector 72 Occ=0.000000D+00 E= 1.758774D-01
MO Center= 1.8D+00, 2.5D-02, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.842152 2 C s 178 -5.529774 7 H s
101 -4.370417 4 C s 364 4.069752 18 H s
288 -3.811509 11 N pz 104 -3.493345 4 C pz
198 3.238918 8 C s 162 3.214792 6 C pz
314 -3.093049 13 H s 159 2.389550 6 C s
Vector 73 Occ=0.000000D+00 E= 1.809710D-01
MO Center= 9.1D-01, 6.4D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.409584 6 C s 130 17.896963 5 C s
198 -15.602656 8 C s 101 -14.871239 4 C s
43 -12.855319 2 C s 131 -11.118981 5 C px
102 -8.969430 4 C px 178 -5.237152 7 H s
104 4.154138 4 C pz 161 -3.559408 6 C py
Vector 74 Occ=0.000000D+00 E= 1.914735D-01
MO Center= 7.3D-02, 3.9D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.799148 4 C s 159 -29.817713 6 C s
131 17.842745 5 C px 43 -13.640911 2 C s
132 -11.321197 5 C py 102 11.095703 4 C px
285 10.648028 11 N s 130 -9.591209 5 C s
162 9.475396 6 C pz 160 -6.187720 6 C px
Vector 75 Occ=0.000000D+00 E= 1.975771D-01
MO Center= -3.0D-01, 2.4D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.376725 4 C s 159 -19.437190 6 C s
198 19.345878 8 C s 130 -10.641942 5 C s
131 7.235904 5 C px 43 -6.969476 2 C s
162 6.209243 6 C pz 104 5.650914 4 C pz
178 -5.282868 7 H s 200 4.991937 8 C py
Vector 76 Occ=0.000000D+00 E= 2.049969D-01
MO Center= 1.1D-01, -1.5D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.796958 4 C s 43 -17.181690 2 C s
198 -17.205563 8 C s 161 -12.358567 6 C py
130 9.447009 5 C s 131 8.910671 5 C px
162 6.454865 6 C pz 133 5.691583 5 C pz
159 -4.917292 6 C s 132 -4.879710 5 C py
Vector 77 Occ=0.000000D+00 E= 2.095633D-01
MO Center= 1.2D+00, -5.1D-03, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.026173 4 C s 198 17.083411 8 C s
43 -11.084823 2 C s 159 -9.051721 6 C s
162 8.954234 6 C pz 178 -6.445099 7 H s
161 5.579524 6 C py 199 5.428707 8 C px
285 -5.347532 11 N s 155 4.456592 6 C s
Vector 78 Occ=0.000000D+00 E= 2.160762D-01
MO Center= -1.0D-01, 4.3D-01, -4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -18.129218 4 C s 43 17.828590 2 C s
198 12.618506 8 C s 104 -9.997428 4 C pz
132 8.837767 5 C py 133 7.736408 5 C pz
130 -7.294015 5 C s 334 -5.726411 15 H s
344 4.677749 16 H s 200 4.533538 8 C py
Vector 79 Occ=0.000000D+00 E= 2.248077D-01
MO Center= 1.3D-01, 3.8D-01, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.253515 8 C s 159 -15.581205 6 C s
101 12.613672 4 C s 161 12.537003 6 C py
130 -12.426224 5 C s 285 -6.243969 11 N s
200 5.910332 8 C py 103 5.508209 4 C py
43 -4.958771 2 C s 160 4.202030 6 C px
Vector 80 Occ=0.000000D+00 E= 2.290951D-01
MO Center= -3.4D-01, -6.0D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.964800 4 C s 198 -9.198949 8 C s
161 -7.632630 6 C py 159 -7.042266 6 C s
133 6.222353 5 C pz 131 5.956718 5 C px
43 -5.177410 2 C s 178 4.644437 7 H s
102 4.263494 4 C px 162 -4.278251 6 C pz
Vector 81 Occ=0.000000D+00 E= 2.371683D-01
MO Center= 7.3D-01, -1.6D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.192295 6 C s 130 14.697942 5 C s
198 -13.199864 8 C s 101 -6.796883 4 C s
102 -6.301829 4 C px 161 -5.422467 6 C py
126 -5.172531 5 C s 285 -4.358909 11 N s
131 -4.098109 5 C px 103 3.952264 4 C py
Vector 82 Occ=0.000000D+00 E= 2.414753D-01
MO Center= -4.0D-01, 9.5D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.445478 2 C s 130 -16.436472 5 C s
131 13.173818 5 C px 159 -12.033144 6 C s
104 -10.739327 4 C pz 102 10.376199 4 C px
46 -9.169546 2 C pz 101 -6.908485 4 C s
44 6.113747 2 C px 14 -5.514594 1 O s
Vector 83 Occ=0.000000D+00 E= 2.507586D-01
MO Center= 3.7D-01, -2.0D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.558235 6 C s 101 -15.959378 4 C s
130 10.916412 5 C s 285 -10.888962 11 N s
103 6.631155 4 C py 132 -6.490883 5 C py
43 6.441230 2 C s 178 -6.264853 7 H s
198 -6.018918 8 C s 160 5.890781 6 C px
Vector 84 Occ=0.000000D+00 E= 2.620926D-01
MO Center= 1.4D-01, -6.1D-02, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.556391 8 C s 43 -10.223732 2 C s
101 9.563917 4 C s 162 6.843520 6 C pz
178 -6.424755 7 H s 104 6.031350 4 C pz
159 -5.004466 6 C s 161 4.893931 6 C py
155 4.328225 6 C s 314 3.668543 13 H s
Vector 85 Occ=0.000000D+00 E= 2.712460D-01
MO Center= 2.7D-02, -1.1D+00, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.647995 8 C s 159 -24.859095 6 C s
101 21.115400 4 C s 130 -18.647099 5 C s
200 7.983586 8 C py 285 6.868658 11 N s
126 -5.403610 5 C s 43 -4.967622 2 C s
161 4.362194 6 C py 227 -4.346694 9 O s
Vector 86 Occ=0.000000D+00 E= 2.733439D-01
MO Center= -7.0D-01, -2.1D-02, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.450652 4 C s 159 -21.350031 6 C s
43 -14.795314 2 C s 131 7.823047 5 C px
130 -7.733918 5 C s 132 -7.484990 5 C py
103 6.868222 4 C py 285 6.269174 11 N s
104 6.119554 4 C pz 324 5.271617 14 H s
Vector 87 Occ=0.000000D+00 E= 2.776121D-01
MO Center= 4.8D-01, -5.0D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.793695 4 C s 159 -20.814198 6 C s
43 -17.598649 2 C s 198 17.012907 8 C s
285 16.617936 11 N s 160 -14.464688 6 C px
130 -13.092845 5 C s 162 12.199977 6 C pz
199 8.864662 8 C px 161 7.120037 6 C py
Vector 88 Occ=0.000000D+00 E= 2.828016D-01
MO Center= 4.6D-01, -1.3D+00, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.478189 4 C s 159 -20.781181 6 C s
198 15.169024 8 C s 130 -11.242480 5 C s
43 -7.932209 2 C s 162 7.232303 6 C pz
200 6.633178 8 C py 161 6.128818 6 C py
131 5.289830 5 C px 132 -3.963813 5 C py
Vector 89 Occ=0.000000D+00 E= 2.858611D-01
MO Center= -2.9D-02, 1.5D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.719728 8 C s 130 -7.794999 5 C s
159 -6.635297 6 C s 103 -6.043809 4 C py
161 5.865908 6 C py 43 5.185646 2 C s
131 -4.890076 5 C px 126 -4.124824 5 C s
285 3.956785 11 N s 133 -3.533870 5 C pz
Vector 90 Occ=0.000000D+00 E= 2.917417D-01
MO Center= -1.2D+00, 1.1D-01, 7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.096017 4 C s 159 -17.507790 6 C s
198 15.666467 8 C s 43 -11.513773 2 C s
130 -11.442421 5 C s 160 6.766406 6 C px
161 5.660180 6 C py 200 4.507459 8 C py
285 3.588108 11 N s 104 3.250378 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.982273D-01
MO Center= -1.1D-01, -1.3D+00, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.754596 4 C s 159 -8.125046 6 C s
162 7.456733 6 C pz 285 6.990037 11 N s
130 -4.829913 5 C s 303 -3.769591 12 H s
201 -3.527325 8 C pz 178 -3.345006 7 H s
43 -3.279062 2 C s 14 3.238785 1 O s
Vector 92 Occ=0.000000D+00 E= 3.042858D-01
MO Center= -9.3D-01, 9.5D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.330935 4 C s 43 -29.933592 2 C s
159 -21.894438 6 C s 198 10.637211 8 C s
104 8.351398 4 C pz 46 7.078615 2 C pz
162 6.215594 6 C pz 103 -5.894401 4 C py
324 -5.072480 14 H s 131 4.664723 5 C px
Vector 93 Occ=0.000000D+00 E= 3.143072D-01
MO Center= -5.4D-01, 3.5D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.557362 8 C s 101 14.443832 4 C s
159 -12.208232 6 C s 43 -11.943291 2 C s
160 -9.385376 6 C px 161 8.717446 6 C py
130 -7.766191 5 C s 162 7.762184 6 C pz
103 5.289496 4 C py 39 4.930941 2 C s
Vector 94 Occ=0.000000D+00 E= 3.169278D-01
MO Center= -7.7D-01, -5.5D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.393066 4 C s 159 -8.739903 6 C s
162 7.337712 6 C pz 102 6.904681 4 C px
131 5.902455 5 C px 103 -5.631331 4 C py
201 -4.718052 8 C pz 314 4.707367 13 H s
161 -3.664532 6 C py 324 -3.354726 14 H s
Vector 95 Occ=0.000000D+00 E= 3.215861D-01
MO Center= -7.6D-01, -2.1D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.660723 8 C s 101 14.776888 4 C s
159 -12.427635 6 C s 160 10.555743 6 C px
130 -7.848711 5 C s 285 -7.450010 11 N s
161 5.750844 6 C py 256 -5.727150 10 O s
103 3.717106 4 C py 353 3.489984 17 H s
Vector 96 Occ=0.000000D+00 E= 3.329481D-01
MO Center= -1.3D+00, 8.9D-01, 9.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.254269 4 C s 159 -9.943705 6 C s
178 7.228985 7 H s 162 -5.428476 6 C pz
102 4.368431 4 C px 46 -4.269069 2 C pz
160 3.978387 6 C px 103 -3.625752 4 C py
198 3.547630 8 C s 334 -3.449761 15 H s
Vector 97 Occ=0.000000D+00 E= 3.404821D-01
MO Center= -4.7D-01, 6.0D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.355743 11 N s 43 16.580585 2 C s
130 -10.222891 5 C s 160 -8.814566 6 C px
131 7.246289 5 C px 159 -6.634216 6 C s
303 5.432045 12 H s 104 -5.206946 4 C pz
102 5.092814 4 C px 72 -4.966286 3 O s
Vector 98 Occ=0.000000D+00 E= 3.555671D-01
MO Center= -2.9D-01, 5.5D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.306758 2 C s 130 -8.186020 5 C s
159 -6.515789 6 C s 72 -5.926181 3 O s
131 4.679162 5 C px 162 4.617359 6 C pz
102 4.559092 4 C px 324 3.840655 14 H s
178 -3.619265 7 H s 103 3.121993 4 C py
Vector 99 Occ=0.000000D+00 E= 3.625962D-01
MO Center= -3.9D-02, 3.6D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.099990 5 C s 43 -23.326677 2 C s
198 -23.400298 8 C s 159 20.767866 6 C s
101 20.580658 4 C s 132 -7.397345 5 C py
178 -7.352202 7 H s 161 -7.229257 6 C py
46 7.082341 2 C pz 104 6.319117 4 C pz
Vector 100 Occ=0.000000D+00 E= 3.671865D-01
MO Center= 6.3D-02, -1.8D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.034444 4 C s 159 -13.682585 6 C s
285 8.281629 11 N s 198 -8.154904 8 C s
256 6.974975 10 O s 131 6.642829 5 C px
102 6.171232 4 C px 43 -5.034434 2 C s
14 -4.878074 1 O s 103 -4.617876 4 C py
Vector 101 Occ=0.000000D+00 E= 3.806024D-01
MO Center= -7.0D-01, 6.6D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.251266 8 C s 130 -10.599682 5 C s
159 -9.899814 6 C s 161 8.297288 6 C py
43 -7.776418 2 C s 162 7.425396 6 C pz
103 7.071648 4 C py 14 6.125547 1 O s
132 -5.968853 5 C py 133 -5.213341 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.865768D-01
MO Center= 2.8D-01, -7.1D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.296748 4 C s 159 -23.019420 6 C s
256 15.251444 10 O s 198 -14.787195 8 C s
285 12.797656 11 N s 131 10.826834 5 C px
130 -8.797839 5 C s 102 8.660930 4 C px
162 8.131094 6 C pz 353 -7.622633 17 H s
Vector 103 Occ=0.000000D+00 E= 3.911403D-01
MO Center= -1.0D-01, -2.9D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.645250 4 C s 43 -16.562069 2 C s
159 -15.998046 6 C s 198 -9.519416 8 C s
14 7.708948 1 O s 131 7.350046 5 C px
285 7.271868 11 N s 39 -6.230832 2 C s
303 -6.108250 12 H s 133 5.691399 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.957472D-01
MO Center= -5.7D-01, -1.2D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.660925 4 C s 159 -24.126665 6 C s
285 14.186809 11 N s 131 13.270896 5 C px
102 12.002190 4 C px 14 -10.993782 1 O s
43 10.961266 2 C s 130 -10.857379 5 C s
198 -9.041053 8 C s 132 -6.519674 5 C py
Vector 105 Occ=0.000000D+00 E= 4.154610D-01
MO Center= -3.9D-02, -3.8D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.693944 2 C s 285 -13.463059 11 N s
101 -12.311247 4 C s 14 -10.374378 1 O s
160 8.566813 6 C px 303 5.855336 12 H s
256 5.608017 10 O s 199 -5.568336 8 C px
46 -4.531215 2 C pz 104 -4.180058 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.280181D-01
MO Center= -3.2D-01, 2.8D-01, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.006806 2 C s 130 -9.280050 5 C s
159 -8.787725 6 C s 103 7.703984 4 C py
39 6.363488 2 C s 131 6.097535 5 C px
314 -5.390339 13 H s 14 -5.345799 1 O s
227 5.223345 9 O s 132 -4.849717 5 C py
Vector 107 Occ=0.000000D+00 E= 4.403531D-01
MO Center= -9.5D-02, 3.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.955853 8 C s 159 -24.094016 6 C s
101 18.724226 4 C s 130 -17.805130 5 C s
97 10.045872 4 C s 131 7.384934 5 C px
200 6.535895 8 C py 161 5.827634 6 C py
227 -4.953950 9 O s 39 -4.040521 2 C s
Vector 108 Occ=0.000000D+00 E= 4.486445D-01
MO Center= 5.8D-01, 3.2D-01, -5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.146976 8 C s 132 6.606219 5 C py
126 6.131256 5 C s 194 5.916071 8 C s
200 5.770401 8 C py 161 5.741083 6 C py
256 -5.634863 10 O s 101 -5.174702 4 C s
227 -5.194503 9 O s 285 -5.167772 11 N s
Vector 109 Occ=0.000000D+00 E= 4.556545D-01
MO Center= -5.3D-01, 6.8D-01, 2.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.190004 3 O s 159 6.523683 6 C s
43 -6.003467 2 C s 101 -5.793534 4 C s
155 5.682884 6 C s 103 4.935221 4 C py
39 -4.539460 2 C s 162 4.516111 6 C pz
130 3.862276 5 C s 133 -3.634477 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.707382D-01
MO Center= -5.0D-02, 7.9D-01, -4.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.570833 6 C s 43 7.735391 2 C s
194 -6.736197 8 C s 133 -4.945762 5 C pz
227 4.731760 9 O s 198 -4.505778 8 C s
39 4.281545 2 C s 132 -4.300524 5 C py
14 -4.214517 1 O s 162 4.148067 6 C pz
Vector 111 Occ=0.000000D+00 E= 4.786767D-01
MO Center= -7.5D-01, 2.0D-01, -2.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.005928 2 C s 198 10.426297 8 C s
227 -7.914288 9 O s 39 7.831719 2 C s
14 -7.721217 1 O s 155 6.182424 6 C s
97 6.062175 4 C s 159 -5.865214 6 C s
130 -5.206492 5 C s 72 -4.602053 3 O s
Vector 112 Occ=0.000000D+00 E= 4.826515D-01
MO Center= 2.7D-01, 2.4D-01, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.398228 4 C s 43 -12.612181 2 C s
159 -9.393674 6 C s 133 7.742021 5 C pz
126 -5.114710 5 C s 344 5.099938 16 H s
161 -4.965269 6 C py 103 -4.720357 4 C py
162 4.447068 6 C pz 131 4.339917 5 C px
Vector 113 Occ=0.000000D+00 E= 5.005428D-01
MO Center= 7.8D-03, -1.1D-01, -3.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.309184 8 C s 130 -13.570365 5 C s
159 -11.229478 6 C s 227 -8.790336 9 O s
194 8.434760 8 C s 161 8.040689 6 C py
43 6.498138 2 C s 200 5.625513 8 C py
256 -5.022283 10 O s 285 4.886196 11 N s
center of mass
--------------
x = -0.12336951 y = -0.01898428 z = 0.08406550
moments of inertia (a.u.)
------------------
1492.451541124914 542.672631554456 439.897120831547
542.672631554456 1567.717966138005 -313.784432786133
439.897120831547 -313.784432786133 2258.946527339271
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.216853 2.797144 2.797144 -3.377434
1 0 1 0 0.157151 -0.791133 -0.791133 1.739417
1 0 0 1 -1.052953 -1.888843 -1.888843 2.724734
2 2 0 0 -40.978603 -340.828270 -340.828270 640.677938
2 1 1 0 4.173700 139.610394 139.610394 -275.047089
2 1 0 1 5.950646 114.219656 114.219656 -222.488665
2 0 2 0 -54.418175 -311.631791 -311.631791 568.845407
2 0 1 1 -6.649544 -77.817720 -77.817720 148.985896
2 0 0 2 -47.022024 -133.068599 -133.068599 219.115173
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.395278 0.225075 2.755944 -0.000232 0.000490 0.000546
2 C -3.018724 2.383947 1.469442 -0.000200 0.000504 0.000617
3 O -3.365559 4.410528 2.440307 0.000162 -0.000285 -0.000512
4 C -2.090282 2.101024 -1.245596 0.000370 0.000983 0.000765
5 C 0.806019 1.944898 -1.445267 -0.000372 -0.000840 -0.000413
6 C 2.115302 -0.186287 0.059795 0.001576 -0.000162 0.001499
7 H 1.687409 0.062881 2.060804 -0.000768 0.000395 -0.000281
8 C 1.040037 -2.777371 -0.700030 -0.001545 -0.000606 -0.000257
9 O -1.062539 -3.470553 -0.118928 0.002231 0.000624 -0.000379
10 O 2.577535 -4.192008 -2.083023 -0.001135 -0.000411 -0.000190
11 N 4.850921 -0.168170 -0.439409 -0.000618 -0.000772 -0.001244
12 H -2.879091 -1.246537 1.748704 0.000058 -0.001070 -0.000606
13 H -2.713278 3.775876 -2.261809 -0.000338 -0.000079 -0.000158
14 H -2.960222 0.460734 -2.133809 -0.000031 0.000124 -0.000325
15 H 1.602565 3.730411 -0.784208 -0.000278 0.000358 -0.000161
16 H 1.319915 1.751032 -3.436158 0.000169 -0.000128 -0.000079
17 H 4.168139 -3.223837 -2.173221 0.000581 0.000328 0.000379
18 H 5.865717 -0.482716 1.150740 0.000232 0.000642 0.000090
19 H 5.427579 1.507149 -1.154908 0.000139 -0.000095 0.000710
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.07 |
----------------------------------------
| WALL | 0.01 | 11.10 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -551.83512244 -8.0D-05 0.00234 0.00033 0.02586 0.07468 1437.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34474 0.00050
2 Stretch 1 12 0.98242 0.00120
3 Stretch 2 3 1.20321 -0.00050
4 Stretch 2 4 1.52578 0.00008
5 Stretch 4 5 1.53851 0.00027
6 Stretch 4 13 1.08783 0.00011
7 Stretch 4 14 1.08916 0.00006
8 Stretch 5 6 1.54474 0.00050
9 Stretch 5 15 1.09215 0.00015
10 Stretch 5 16 1.09289 0.00013
11 Stretch 6 7 1.09083 -0.00007
12 Stretch 6 8 1.53801 0.00012
13 Stretch 6 11 1.47156 -0.00016
14 Stretch 8 9 1.21123 -0.00234
15 Stretch 8 10 1.32588 -0.00039
16 Stretch 10 17 0.98653 0.00065
17 Stretch 11 18 1.01201 0.00009
18 Stretch 11 19 1.01115 -0.00030
19 Bend 1 2 3 121.22723 0.00022
20 Bend 1 2 4 116.17205 -0.00002
21 Bend 2 1 12 110.94995 0.00018
22 Bend 2 4 5 112.99919 0.00014
23 Bend 2 4 13 106.73560 0.00000
24 Bend 2 4 14 110.39303 -0.00005
25 Bend 3 2 4 122.59160 -0.00020
26 Bend 4 5 6 116.78249 0.00032
27 Bend 4 5 15 108.42265 -0.00030
28 Bend 4 5 16 108.61005 0.00002
29 Bend 5 4 13 108.16193 0.00003
30 Bend 5 4 14 110.40317 -0.00004
31 Bend 5 6 7 108.61084 -0.00020
32 Bend 5 6 8 110.49589 -0.00012
33 Bend 5 6 11 110.11527 0.00006
34 Bend 6 5 15 107.05932 0.00003
35 Bend 6 5 16 108.47443 -0.00013
36 Bend 6 8 9 122.91990 -0.00014
37 Bend 6 8 10 114.87406 0.00025
38 Bend 6 11 18 111.81860 0.00007
39 Bend 6 11 19 111.70392 -0.00000
40 Bend 7 6 8 106.54335 0.00010
41 Bend 7 6 11 112.18959 0.00020
42 Bend 8 6 11 108.83369 -0.00005
43 Bend 8 10 17 104.89505 -0.00021
44 Bend 9 8 10 122.19720 -0.00012
45 Bend 13 4 14 107.93136 -0.00009
46 Bend 15 5 16 107.09410 0.00004
47 Bend 18 11 19 107.18254 -0.00025
48 Torsion 1 2 4 5 -87.53236 -0.00006
49 Torsion 1 2 4 13 153.70197 -0.00017
50 Torsion 1 2 4 14 36.65140 -0.00005
51 Torsion 2 4 5 6 57.17216 -0.00013
52 Torsion 2 4 5 15 -63.79158 -0.00015
53 Torsion 2 4 5 16 -179.83659 -0.00005
54 Torsion 3 2 1 12 -174.73386 -0.00013
55 Torsion 3 2 4 5 91.38062 -0.00001
56 Torsion 3 2 4 13 -27.38505 -0.00012
57 Torsion 3 2 4 14 -144.43562 0.00001
58 Torsion 4 2 1 12 4.19512 -0.00009
59 Torsion 4 5 6 7 -59.94290 0.00020
60 Torsion 4 5 6 8 56.58502 0.00014
61 Torsion 4 5 6 11 176.84550 0.00004
62 Torsion 5 6 8 9 -71.43800 0.00005
63 Torsion 5 6 8 10 107.50142 0.00008
64 Torsion 5 6 11 18 139.10543 -0.00012
65 Torsion 5 6 11 19 18.98350 0.00016
66 Torsion 6 5 4 13 175.10694 -0.00002
67 Torsion 6 5 4 14 -67.00605 -0.00013
68 Torsion 6 8 10 17 4.44666 0.00015
69 Torsion 7 6 5 15 61.73761 0.00005
70 Torsion 7 6 5 16 176.99587 0.00004
71 Torsion 7 6 8 9 46.36624 -0.00020
72 Torsion 7 6 8 10 -134.69435 -0.00017
73 Torsion 7 6 11 18 18.01165 -0.00004
74 Torsion 7 6 11 19 -102.11028 0.00024
75 Torsion 8 6 5 15 178.26553 -0.00001
76 Torsion 8 6 5 16 -66.47620 -0.00002
77 Torsion 8 6 11 18 -99.63600 -0.00026
78 Torsion 8 6 11 19 140.24207 0.00002
79 Torsion 9 8 6 11 167.53652 0.00008
80 Torsion 9 8 10 17 -176.60542 0.00018
81 Torsion 10 8 6 11 -13.52407 0.00011
82 Torsion 11 6 5 15 -61.47399 -0.00011
83 Torsion 11 6 5 16 53.78427 -0.00011
84 Torsion 13 4 5 15 54.14320 -0.00005
85 Torsion 13 4 5 16 -61.90181 0.00006
86 Torsion 14 4 5 15 172.03021 -0.00016
87 Torsion 14 4 5 16 55.98520 -0.00005
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.24762E-06
Largest S eigenvalue : 6.24762E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.25D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1422.9
Time prior to 1st pass: 1422.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8350228020 -1.12D+03 1.73D-04 7.76D-04 1428.6
d= 0,ls=0.0,diis 2 -551.8351560040 -1.33D-04 1.67D-05 1.20D-05 1434.2
d= 0,ls=0.0,diis 3 -551.8351570458 -1.04D-06 6.41D-06 9.41D-06 1439.8
d= 0,ls=0.0,diis 4 -551.8351576365 -5.91D-07 3.13D-06 3.33D-06 1445.4
Total DFT energy = -551.835157636511
One electron energy = -1881.217246882715
Coulomb energy = 832.471545633618
Exchange-Corr. energy = -71.873429650100
Nuclear repulsion energy = 568.783973262686
Numeric. integr. density = 78.000042060788
Total iterative time = 22.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020429D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452876 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138422D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408196 10 O s 252 0.252010 10 O s
219 0.249197 9 O s 190 0.227174 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099520D+00
MO Center= -1.7D+00, 8.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400212 1 O s 64 0.262210 3 O s
10 0.244135 1 O s 35 0.230374 2 C s
68 0.157641 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056489D+00
MO Center= 2.4D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413630 9 O s 248 -0.305727 10 O s
223 0.300069 9 O s 252 -0.194685 10 O s
Vector 14 Occ=2.000000D+00 E=-1.019018D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.401708 3 O s 6 -0.332375 1 O s
68 0.277660 3 O s 10 -0.211948 1 O s
Vector 15 Occ=2.000000D+00 E=-9.485965D-01
MO Center= 2.2D+00, -1.3D-02, -1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433206 11 N s 151 0.224600 6 C s
281 0.222183 11 N s 273 -0.150519 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253336D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313924 5 C s 93 0.264233 4 C s
277 -0.175186 11 N s
Vector 17 Occ=2.000000D+00 E=-7.432610D-01
MO Center= 3.7D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294596 6 C s 93 -0.264445 4 C s
277 -0.163004 11 N s 190 0.155384 8 C s
Vector 18 Occ=2.000000D+00 E=-6.733304D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298112 5 C s 190 -0.188215 8 C s
93 -0.174444 4 C s 35 -0.157364 2 C s
Vector 19 Occ=2.000000D+00 E=-6.363863D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.268695 10 O px 190 -0.198461 8 C s
245 0.183792 10 O px 253 0.176215 10 O px
Vector 20 Occ=2.000000D+00 E=-6.111868D-01
MO Center= -1.3D+00, 1.9D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288381 1 O py 35 0.241113 2 C s
4 0.197077 1 O py 12 0.184312 1 O py
Vector 21 Occ=2.000000D+00 E=-5.653121D-01
MO Center= 8.1D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157683 8 C s
Vector 22 Occ=2.000000D+00 E=-5.514165D-01
MO Center= 1.4D+00, 1.5D-01, -7.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.171284 11 N pz 362 0.167665 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287247D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205235 11 N px 152 0.188811 6 C px
Vector 24 Occ=2.000000D+00 E=-5.126218D-01
MO Center= -3.6D-01, 4.2D-01, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.173406 2 C s
Vector 25 Occ=2.000000D+00 E=-4.997052D-01
MO Center= 1.2D-01, -4.3D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.187574 9 O px
Vector 26 Occ=2.000000D+00 E=-4.780797D-01
MO Center= 2.8D-01, -1.0D+00, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.191725 8 C px 223 0.181522 9 O s
220 -0.169404 9 O px 251 0.156702 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.630212D-01
MO Center= -4.7D-01, -9.4D-02, -6.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.241684 4 C s 159 -0.185322 6 C s
9 -0.153831 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572394D-01
MO Center= -7.8D-01, 1.0D+00, 5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.161135 3 O s 36 0.159416 2 C px
101 -0.150511 4 C s
Vector 29 Occ=2.000000D+00 E=-4.465981D-01
MO Center= -5.9D-01, 9.1D-01, 2.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.182729 3 O s 66 0.171275 3 O py
Vector 30 Occ=2.000000D+00 E=-4.231492D-01
MO Center= -4.7D-02, -1.2D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.146281 5 C pz 251 0.132353 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.087004D-01
MO Center= -2.1D-01, 3.7D-02, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.221428 6 C s 198 -0.201383 8 C s
130 0.198452 5 C s 250 0.177511 10 O py
Vector 32 Occ=2.000000D+00 E=-3.976544D-01
MO Center= -1.0D-01, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.171776 8 C s
Vector 33 Occ=2.000000D+00 E=-3.875062D-01
MO Center= -9.2D-02, 4.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188531 5 C px 94 0.174484 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641496D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244206 1 O pz 13 0.195219 1 O pz
5 0.169321 1 O pz 10 0.164464 1 O s
Vector 35 Occ=2.000000D+00 E=-3.512468D-01
MO Center= 3.5D-01, -1.8D+00, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.335140 4 C s 159 -0.313931 6 C s
222 -0.262407 9 O pz 251 0.248215 10 O pz
226 -0.232044 9 O pz 255 0.227526 10 O pz
130 -0.189316 5 C s 218 -0.179246 9 O pz
247 0.169230 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.353900D-01
MO Center= 1.4D+00, -6.3D-01, -2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.196628 11 N py 280 0.196993 11 N pz
283 0.194203 11 N py 221 0.187381 9 O py
284 0.185930 11 N pz 225 0.174959 9 O py
281 -0.161667 11 N s
Vector 37 Occ=2.000000D+00 E=-3.202319D-01
MO Center= -1.6D+00, 1.0D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280728 3 O px 7 0.264988 1 O px
11 0.254540 1 O px 69 -0.242671 3 O px
61 -0.191930 3 O px 3 0.181770 1 O px
Vector 38 Occ=2.000000D+00 E=-2.989193D-01
MO Center= 5.9D-01, -8.6D-01, -9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.255826 9 O py 225 0.243173 9 O py
217 0.177646 9 O py 279 -0.161368 11 N py
283 -0.154145 11 N py
Vector 39 Occ=2.000000D+00 E=-2.763990D-01
MO Center= -1.6D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.434090 4 C s 67 -0.345813 3 O pz
71 -0.314861 3 O pz 159 -0.258887 6 C s
63 -0.239484 3 O pz 43 -0.191376 2 C s
Vector 40 Occ=0.000000D+00 E=-3.781108D-02
MO Center= 2.3D+00, 2.6D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.414240 6 C s 130 1.169652 5 C s
43 1.121072 2 C s 364 -0.772624 18 H s
160 0.713664 6 C px 334 -0.632997 15 H s
374 -0.603796 19 H s 178 -0.591507 7 H s
155 0.490662 6 C s 281 0.471091 11 N s
Vector 41 Occ=0.000000D+00 E=-3.235952D-02
MO Center= 1.2D+00, -1.0D+00, -2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.594283 6 C s 374 -0.520917 19 H s
364 -0.489243 18 H s 130 0.443786 5 C s
160 0.390143 6 C px 197 -0.378797 8 C pz
178 0.375806 7 H s 162 -0.373190 6 C pz
281 0.357323 11 N s 101 -0.347637 4 C s
Vector 42 Occ=0.000000D+00 E=-1.464983D-02
MO Center= 9.0D-02, 9.9D-01, -8.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.876666 4 C s 344 -1.611674 16 H s
198 1.283518 8 C s 314 -1.112072 13 H s
159 -1.036009 6 C s 178 0.837139 7 H s
364 0.791541 18 H s 133 -0.757286 5 C pz
161 0.541259 6 C py 162 -0.432505 6 C pz
Vector 43 Occ=0.000000D+00 E=-5.947259D-04
MO Center= 1.4D+00, 5.0D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.120378 8 C s 374 1.662704 19 H s
178 -1.566401 7 H s 130 -1.179514 5 C s
334 1.135257 15 H s 324 -1.070904 14 H s
162 0.928536 6 C pz 161 0.855634 6 C py
133 -0.835539 5 C pz 200 0.738661 8 C py
Vector 44 Occ=0.000000D+00 E= 5.962397D-03
MO Center= -1.3D+00, 1.3D+00, -2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.909903 4 C s 198 2.627336 8 C s
159 -1.435764 6 C s 178 -1.322668 7 H s
314 -1.306895 13 H s 131 1.185111 5 C px
43 1.107512 2 C s 200 0.832637 8 C py
334 -0.836556 15 H s 344 -0.833232 16 H s
Vector 45 Occ=0.000000D+00 E= 6.781108D-03
MO Center= 1.8D+00, -2.5D-01, -8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.006587 8 C s 354 -1.965746 17 H s
130 -1.688014 5 C s 159 -1.579437 6 C s
178 1.381681 7 H s 344 -1.223710 16 H s
334 1.198529 15 H s 314 1.174507 13 H s
161 1.065453 6 C py 199 0.949410 8 C px
Vector 46 Occ=0.000000D+00 E= 2.724904D-02
MO Center= 1.1D+00, 4.7D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.449655 4 C s 159 -3.621326 6 C s
160 2.609134 6 C px 364 -2.217550 18 H s
178 2.160671 7 H s 334 1.804687 15 H s
314 -1.791682 13 H s 132 -1.662689 5 C py
43 -1.627495 2 C s 131 1.252144 5 C px
Vector 47 Occ=0.000000D+00 E= 3.202494D-02
MO Center= -3.5D-01, 3.7D-01, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.738193 6 C s 101 6.195985 4 C s
130 -4.159109 5 C s 324 -3.632170 14 H s
344 2.915947 16 H s 103 -2.871395 4 C py
314 2.860245 13 H s 198 2.761980 8 C s
374 -2.205601 19 H s 131 1.819424 5 C px
Vector 48 Occ=0.000000D+00 E= 3.380283D-02
MO Center= 8.7D-01, 3.8D-01, -1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.034198 16 H s 198 3.935815 8 C s
314 -3.127083 13 H s 130 -2.733367 5 C s
334 -2.603212 15 H s 43 2.343571 2 C s
178 2.275036 7 H s 133 2.226593 5 C pz
354 -2.205110 17 H s 101 -2.145160 4 C s
Vector 49 Occ=0.000000D+00 E= 4.421300D-02
MO Center= 2.6D-01, -2.8D-02, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.061536 2 C s 101 -5.818045 4 C s
198 5.814151 8 C s 130 -4.527595 5 C s
334 3.930968 15 H s 324 3.318710 14 H s
161 3.189782 6 C py 103 2.746579 4 C py
314 -2.378266 13 H s 304 -2.312963 12 H s
Vector 50 Occ=0.000000D+00 E= 5.240724D-02
MO Center= 2.3D-01, -6.4D-02, 1.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.946859 2 C s 131 3.730951 5 C px
334 3.594160 15 H s 178 -3.493891 7 H s
132 -3.162131 5 C py 324 3.003583 14 H s
162 2.644500 6 C pz 103 2.624915 4 C py
102 2.418698 4 C px 160 -2.287043 6 C px
Vector 51 Occ=0.000000D+00 E= 6.103999D-02
MO Center= 4.3D-01, 5.8D-01, 3.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.212512 2 C s 285 -4.502629 11 N s
160 3.574078 6 C px 101 -3.187127 4 C s
159 3.199037 6 C s 314 2.859947 13 H s
364 -2.712358 18 H s 344 -2.623606 16 H s
131 2.511592 5 C px 130 2.376769 5 C s
Vector 52 Occ=0.000000D+00 E= 7.361156D-02
MO Center= 9.7D-01, 1.9D-01, -4.6D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.670136 11 N s 178 4.839740 7 H s
101 -4.561733 4 C s 160 -4.242312 6 C px
374 3.085824 19 H s 130 -2.985788 5 C s
131 -2.902630 5 C px 162 -2.468344 6 C pz
198 -2.461854 8 C s 200 -1.798906 8 C py
Vector 53 Occ=0.000000D+00 E= 8.242035D-02
MO Center= -8.7D-01, 5.9D-01, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.760226 4 C s 43 -9.795191 2 C s
45 3.157286 2 C py 104 2.880523 4 C pz
46 2.750516 2 C pz 103 -2.741230 4 C py
324 -2.736888 14 H s 159 -2.640438 6 C s
200 -2.643366 8 C py 130 2.612460 5 C s
Vector 54 Occ=0.000000D+00 E= 8.494496D-02
MO Center= 1.3D-01, -2.8D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.419012 4 C s 159 -8.521938 6 C s
160 -5.735692 6 C px 43 -4.950082 2 C s
131 3.705357 5 C px 285 3.592680 11 N s
130 -3.271450 5 C s 324 3.237781 14 H s
314 -2.993021 13 H s 199 2.128624 8 C px
Vector 55 Occ=0.000000D+00 E= 8.774660D-02
MO Center= 8.6D-02, 4.2D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.043888 8 C s 43 6.316892 2 C s
161 5.217839 6 C py 104 -4.860628 4 C pz
130 -3.835172 5 C s 101 -2.842607 4 C s
324 -2.706756 14 H s 199 2.284315 8 C px
200 2.150396 8 C py 285 -2.102950 11 N s
Vector 56 Occ=0.000000D+00 E= 9.252695D-02
MO Center= 3.5D-01, -7.4D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.179231 8 C s 159 -7.447562 6 C s
130 -6.499143 5 C s 200 4.430430 8 C py
43 4.143036 2 C s 101 4.052381 4 C s
102 2.074679 4 C px 160 1.859840 6 C px
201 1.810602 8 C pz 227 -1.632540 9 O s
Vector 57 Occ=0.000000D+00 E= 9.855076D-02
MO Center= -3.7D-01, 7.0D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.603554 8 C s 43 8.010879 2 C s
101 -7.170923 4 C s 130 -6.095323 5 C s
161 5.301958 6 C py 46 -3.620623 2 C pz
200 2.767506 8 C py 314 -2.223721 13 H s
159 -2.031809 6 C s 131 -1.911613 5 C px
Vector 58 Occ=0.000000D+00 E= 1.026502D-01
MO Center= 1.2D-01, 1.3D+00, -6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.194695 4 C s 131 5.568625 5 C px
159 -5.160617 6 C s 198 4.708261 8 C s
334 -4.624612 15 H s 344 -3.651793 16 H s
43 3.544254 2 C s 314 -2.772067 13 H s
103 2.457447 4 C py 132 1.864609 5 C py
Vector 59 Occ=0.000000D+00 E= 1.056800D-01
MO Center= 1.4D-01, -4.4D-01, -6.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.444423 4 C s 159 -14.987421 6 C s
198 12.024136 8 C s 130 -10.236147 5 C s
162 7.528138 6 C pz 160 -6.047656 6 C px
285 5.279613 11 N s 131 5.010238 5 C px
43 -4.935144 2 C s 178 -4.599623 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102493D-01
MO Center= 7.9D-01, 5.2D-02, 9.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.002981 6 C s 101 -11.710941 4 C s
43 9.120900 2 C s 130 8.941549 5 C s
178 -7.661361 7 H s 198 -4.451470 8 C s
162 3.923202 6 C pz 131 -3.325019 5 C px
102 -2.499290 4 C px 200 -2.236296 8 C py
Vector 61 Occ=0.000000D+00 E= 1.180395D-01
MO Center= 6.7D-01, -3.1D-02, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.511944 8 C s 43 -11.399434 2 C s
161 7.371384 6 C py 159 -6.939333 6 C s
101 6.676888 4 C s 104 5.818685 4 C pz
130 -5.080969 5 C s 131 -5.097833 5 C px
133 -4.837604 5 C pz 178 4.412592 7 H s
Vector 62 Occ=0.000000D+00 E= 1.289171D-01
MO Center= -2.3D-01, 1.2D+00, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.977973 4 C s 178 -7.516018 7 H s
162 6.714994 6 C pz 334 6.249994 15 H s
132 -6.101607 5 C py 344 -5.120005 16 H s
133 -4.867450 5 C pz 198 -4.873352 8 C s
131 4.665964 5 C px 44 3.030357 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302789D-01
MO Center= 5.4D-02, 5.4D-01, -7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.344012 8 C s 159 -16.630184 6 C s
130 -14.617221 5 C s 101 9.016756 4 C s
161 7.700449 6 C py 103 -6.393090 4 C py
314 6.043881 13 H s 200 5.789268 8 C py
334 -5.433354 15 H s 132 4.982272 5 C py
Vector 64 Occ=0.000000D+00 E= 1.338600D-01
MO Center= 3.2D-01, 3.5D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.892209 6 C s 131 -7.747411 5 C px
43 -7.487085 2 C s 102 -6.559873 4 C px
130 5.942135 5 C s 101 -5.884276 4 C s
285 -5.807915 11 N s 160 5.715457 6 C px
46 5.251683 2 C pz 103 4.465367 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376253D-01
MO Center= 5.4D-01, 2.7D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.698697 4 C s 162 4.934370 6 C pz
324 -4.206014 14 H s 160 3.968992 6 C px
344 -3.893931 16 H s 178 -3.265387 7 H s
199 -3.107853 8 C px 133 -3.088912 5 C pz
103 -3.072736 4 C py 45 3.024382 2 C py
Vector 66 Occ=0.000000D+00 E= 1.414623D-01
MO Center= -6.5D-01, 6.9D-02, -8.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.687430 8 C s 324 10.384411 14 H s
161 9.577138 6 C py 133 -6.892216 5 C pz
130 -6.137680 5 C s 43 -5.456186 2 C s
178 -5.067499 7 H s 199 5.086867 8 C px
344 -5.002874 16 H s 103 4.784518 4 C py
Vector 67 Occ=0.000000D+00 E= 1.441971D-01
MO Center= 2.5D-01, 6.6D-01, -8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.043198 4 C s 159 -15.479548 6 C s
130 -9.915883 5 C s 198 9.280653 8 C s
160 4.592314 6 C px 344 4.119188 16 H s
314 -4.004498 13 H s 102 2.473499 4 C px
199 2.413198 8 C px 162 2.353414 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.483952D-01
MO Center= 3.6D-01, -6.4D-02, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.802206 4 C s 43 -22.187084 2 C s
46 6.758036 2 C pz 159 -6.762052 6 C s
104 6.352155 4 C pz 130 4.960327 5 C s
314 3.564761 13 H s 324 -3.165329 14 H s
133 3.065863 5 C pz 44 -3.030097 2 C px
Vector 69 Occ=0.000000D+00 E= 1.517514D-01
MO Center= 9.2D-01, -3.4D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.254802 5 C s 198 -10.425592 8 C s
43 -9.278842 2 C s 159 8.559398 6 C s
285 -5.031183 11 N s 101 4.106298 4 C s
160 4.092993 6 C px 131 -3.446153 5 C px
104 3.040150 4 C pz 200 -2.972147 8 C py
Vector 70 Occ=0.000000D+00 E= 1.581715D-01
MO Center= -3.1D-01, 6.6D-01, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.676313 2 C s 130 -8.289147 5 C s
132 -7.910330 5 C py 102 7.739733 4 C px
334 7.558412 15 H s 304 -5.733292 12 H s
45 -5.472528 2 C py 159 -5.387232 6 C s
324 5.150721 14 H s 101 -4.991451 4 C s
Vector 71 Occ=0.000000D+00 E= 1.596271D-01
MO Center= 9.0D-02, 6.6D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.414504 2 C s 198 -14.862030 8 C s
161 -9.625012 6 C py 102 8.021635 4 C px
103 -6.865787 4 C py 314 6.242508 13 H s
133 6.043905 5 C pz 46 -5.165178 2 C pz
104 -4.770258 4 C pz 160 4.262812 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758845D-01
MO Center= 1.8D+00, 3.5D-02, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.113622 2 C s 178 -5.438245 7 H s
101 -4.964414 4 C s 364 4.069004 18 H s
288 -3.809245 11 N pz 104 -3.566367 4 C pz
198 3.191596 8 C s 162 3.077659 6 C pz
314 -3.070436 13 H s 159 2.634699 6 C s
Vector 73 Occ=0.000000D+00 E= 1.815179D-01
MO Center= 9.2D-01, 6.4D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.954833 6 C s 130 17.733014 5 C s
198 -15.210890 8 C s 101 -14.342140 4 C s
43 -13.257881 2 C s 131 -11.050755 5 C px
102 -8.944294 4 C px 178 -5.242591 7 H s
104 4.215237 4 C pz 46 3.547587 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.914553D-01
MO Center= 8.4D-02, 3.7D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.697944 4 C s 159 -28.975720 6 C s
131 17.734499 5 C px 43 -13.779402 2 C s
132 -11.285791 5 C py 102 11.035905 4 C px
285 10.501741 11 N s 130 -9.279943 5 C s
162 9.303289 6 C pz 160 -6.212078 6 C px
Vector 75 Occ=0.000000D+00 E= 1.978821D-01
MO Center= -3.1D-01, 2.6D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.887536 4 C s 159 -19.911237 6 C s
198 18.779552 8 C s 130 -10.828258 5 C s
131 7.803988 5 C px 43 -7.478868 2 C s
162 6.469286 6 C pz 104 5.776224 4 C pz
178 -5.361136 7 H s 200 4.844781 8 C py
Vector 76 Occ=0.000000D+00 E= 2.051506D-01
MO Center= 1.4D-01, -1.6D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.744417 4 C s 43 -17.237562 2 C s
198 -17.238554 8 C s 161 -12.506097 6 C py
130 9.474870 5 C s 131 8.800395 5 C px
162 6.416396 6 C pz 133 5.810457 5 C pz
132 -4.746669 5 C py 159 -4.504558 6 C s
Vector 77 Occ=0.000000D+00 E= 2.096406D-01
MO Center= 1.1D+00, -2.7D-02, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.857843 8 C s 101 15.427689 4 C s
43 -9.986053 2 C s 162 8.544406 6 C pz
159 -8.476311 6 C s 178 -6.355789 7 H s
161 5.920382 6 C py 285 -5.759620 11 N s
199 5.392819 8 C px 155 4.461903 6 C s
Vector 78 Occ=0.000000D+00 E= 2.159249D-01
MO Center= -1.1D-01, 4.4D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -18.902378 4 C s 43 17.948276 2 C s
198 11.965050 8 C s 104 -10.016619 4 C pz
132 8.783136 5 C py 133 7.842354 5 C pz
130 -6.889404 5 C s 334 -5.710223 15 H s
344 4.711818 16 H s 200 4.397663 8 C py
Vector 79 Occ=0.000000D+00 E= 2.245817D-01
MO Center= 1.3D-01, 3.9D-01, 4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.288654 8 C s 159 -15.628179 6 C s
130 -12.742747 5 C s 161 12.680680 6 C py
101 12.505246 4 C s 285 -6.099148 11 N s
200 5.923437 8 C py 103 5.494300 4 C py
43 -4.835328 2 C s 160 4.085449 6 C px
Vector 80 Occ=0.000000D+00 E= 2.290987D-01
MO Center= -3.5D-01, -6.2D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.730211 4 C s 198 -8.707012 8 C s
161 -7.657178 6 C py 159 -7.555599 6 C s
131 6.418123 5 C px 133 6.179607 5 C pz
178 4.692794 7 H s 102 4.658643 4 C px
162 -4.375095 6 C pz 43 -3.565781 2 C s
Vector 81 Occ=0.000000D+00 E= 2.373245D-01
MO Center= 7.7D-01, -2.0D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.839264 6 C s 130 12.702186 5 C s
198 -12.598252 8 C s 101 -8.143652 4 C s
161 -5.788535 6 C py 102 -5.016452 4 C px
126 -4.933698 5 C s 103 4.182142 4 C py
285 -4.034422 11 N s 314 -2.856663 13 H s
Vector 82 Occ=0.000000D+00 E= 2.413579D-01
MO Center= -4.3D-01, 1.0D+00, 7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.792511 2 C s 130 -17.751402 5 C s
159 -13.346640 6 C s 131 13.170104 5 C px
102 10.789843 4 C px 104 -10.608887 4 C pz
46 -9.304192 2 C pz 101 -7.058682 4 C s
44 6.108078 2 C px 198 6.078744 8 C s
Vector 83 Occ=0.000000D+00 E= 2.507098D-01
MO Center= 3.8D-01, -2.2D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.130401 6 C s 101 -15.701703 4 C s
130 10.842151 5 C s 285 -10.792377 11 N s
103 6.604639 4 C py 43 6.500025 2 C s
132 -6.481411 5 C py 178 -6.160008 7 H s
198 -5.971063 8 C s 160 5.864925 6 C px
Vector 84 Occ=0.000000D+00 E= 2.621994D-01
MO Center= 1.4D-01, -5.4D-02, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.887406 8 C s 43 -9.802255 2 C s
101 9.177221 4 C s 162 6.844513 6 C pz
178 -6.480757 7 H s 104 5.874912 4 C pz
159 -4.918495 6 C s 161 4.877491 6 C py
155 4.373518 6 C s 126 -3.666522 5 C s
Vector 85 Occ=0.000000D+00 E= 2.711455D-01
MO Center= 2.8D-02, -1.1D+00, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.937100 8 C s 159 -24.872416 6 C s
101 20.929806 4 C s 130 -19.105033 5 C s
200 8.079144 8 C py 285 6.912581 11 N s
126 -5.425773 5 C s 43 -4.641071 2 C s
161 4.524827 6 C py 227 -4.352045 9 O s
Vector 86 Occ=0.000000D+00 E= 2.732955D-01
MO Center= -6.9D-01, -4.9D-02, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.653930 4 C s 159 -21.322707 6 C s
43 -15.068589 2 C s 130 -8.139494 5 C s
131 7.889623 5 C px 132 -7.358545 5 C py
103 6.919262 4 C py 285 6.514228 11 N s
104 6.212795 4 C pz 324 5.351879 14 H s
Vector 87 Occ=0.000000D+00 E= 2.779282D-01
MO Center= 4.5D-01, -4.8D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.123167 4 C s 159 -20.005083 6 C s
43 -17.314887 2 C s 198 16.611325 8 C s
285 16.482598 11 N s 160 -14.409477 6 C px
130 -12.990643 5 C s 162 12.119352 6 C pz
199 8.839057 8 C px 161 6.955733 6 C py
Vector 88 Occ=0.000000D+00 E= 2.827560D-01
MO Center= 4.5D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.916434 4 C s 159 -20.550850 6 C s
198 14.464941 8 C s 130 -11.098341 5 C s
43 -8.337185 2 C s 162 7.235000 6 C pz
200 6.535665 8 C py 161 5.799233 6 C py
131 5.707866 5 C px 132 -4.089626 5 C py
Vector 89 Occ=0.000000D+00 E= 2.861596D-01
MO Center= -1.4D-02, 1.8D-01, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.214550 8 C s 130 -8.299576 5 C s
159 -7.795128 6 C s 161 6.085015 6 C py
103 -5.942852 4 C py 43 4.701055 2 C s
131 -4.426873 5 C px 126 -4.203785 5 C s
285 3.909677 11 N s 133 -3.674553 5 C pz
Vector 90 Occ=0.000000D+00 E= 2.915923D-01
MO Center= -1.2D+00, 1.1D-01, 7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.092943 4 C s 159 -17.286202 6 C s
198 15.773698 8 C s 43 -11.432191 2 C s
130 -11.488751 5 C s 160 6.845056 6 C px
161 5.792430 6 C py 200 4.543101 8 C py
285 3.331773 11 N s 104 3.259801 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.980832D-01
MO Center= -1.2D-01, -1.2D+00, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.349239 4 C s 159 -8.595527 6 C s
162 7.358871 6 C pz 285 7.283015 11 N s
130 -5.247008 5 C s 43 -3.725346 2 C s
303 -3.698069 12 H s 201 -3.432111 8 C pz
14 3.233523 1 O s 178 -3.212866 7 H s
Vector 92 Occ=0.000000D+00 E= 3.041833D-01
MO Center= -9.3D-01, 9.6D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.242281 4 C s 43 -29.822293 2 C s
159 -21.288177 6 C s 198 10.413120 8 C s
104 8.380657 4 C pz 46 7.065796 2 C pz
162 6.096844 6 C pz 103 -5.966793 4 C py
324 -5.031986 14 H s 45 4.672336 2 C py
Vector 93 Occ=0.000000D+00 E= 3.141017D-01
MO Center= -5.4D-01, 2.9D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.242722 8 C s 101 13.929048 4 C s
43 -11.995037 2 C s 159 -11.596448 6 C s
160 -9.528671 6 C px 161 8.706116 6 C py
130 -7.584245 5 C s 162 7.402433 6 C pz
103 5.492777 4 C py 39 4.858328 2 C s
Vector 94 Occ=0.000000D+00 E= 3.168467D-01
MO Center= -7.9D-01, -4.8D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.137010 4 C s 159 -9.275179 6 C s
162 7.570403 6 C pz 102 6.886744 4 C px
131 5.916495 5 C px 103 -5.151271 4 C py
201 -4.616184 8 C pz 314 4.390179 13 H s
324 -3.257007 14 H s 161 -3.211060 6 C py
Vector 95 Occ=0.000000D+00 E= 3.216782D-01
MO Center= -7.8D-01, -2.3D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.827144 8 C s 101 14.191129 4 C s
159 -12.278462 6 C s 160 10.318167 6 C px
130 -8.210879 5 C s 285 -6.980954 11 N s
161 5.953969 6 C py 256 -5.656166 10 O s
103 3.943089 4 C py 353 3.385425 17 H s
Vector 96 Occ=0.000000D+00 E= 3.327940D-01
MO Center= -1.3D+00, 8.7D-01, 9.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.076173 4 C s 159 -9.746715 6 C s
178 7.123953 7 H s 162 -5.481188 6 C pz
102 4.213956 4 C px 46 -4.178177 2 C pz
160 4.033738 6 C px 198 4.005815 8 C s
285 -3.661779 11 N s 103 -3.492264 4 C py
Vector 97 Occ=0.000000D+00 E= 3.407843D-01
MO Center= -4.5D-01, 5.9D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.479929 11 N s 43 16.176785 2 C s
130 -10.074434 5 C s 160 -8.993036 6 C px
131 7.211679 5 C px 159 -6.588494 6 C s
303 5.536146 12 H s 104 -5.096972 4 C pz
102 4.990028 4 C px 72 -4.846057 3 O s
Vector 98 Occ=0.000000D+00 E= 3.551287D-01
MO Center= -3.1D-01, 5.6D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.792964 2 C s 130 -8.269384 5 C s
159 -6.415241 6 C s 72 -5.973471 3 O s
131 4.630649 5 C px 102 4.588730 4 C px
162 4.370757 6 C pz 324 3.889115 14 H s
178 -3.437489 7 H s 46 -3.218767 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.623069D-01
MO Center= -3.1D-02, 3.5D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.819159 5 C s 43 -23.301912 2 C s
198 -22.891445 8 C s 159 21.009745 6 C s
101 20.181326 4 C s 178 -7.514846 7 H s
132 -7.329186 5 C py 46 7.103738 2 C pz
161 -7.111719 6 C py 177 -6.399024 7 H s
Vector 100 Occ=0.000000D+00 E= 3.671450D-01
MO Center= 5.8D-02, -1.9D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.603786 4 C s 159 -13.336507 6 C s
198 -8.577865 8 C s 285 8.204248 11 N s
256 6.905671 10 O s 131 6.609361 5 C px
102 6.129129 4 C px 43 -5.752890 2 C s
14 -4.768092 1 O s 103 -4.741306 4 C py
Vector 101 Occ=0.000000D+00 E= 3.807700D-01
MO Center= -7.1D-01, 6.8D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.269826 8 C s 130 -10.264759 5 C s
159 -9.333773 6 C s 161 8.335410 6 C py
43 -8.175878 2 C s 162 7.123376 6 C pz
103 6.928774 4 C py 14 6.293161 1 O s
132 -5.798495 5 C py 133 -5.208980 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.860884D-01
MO Center= 2.8D-01, -7.2D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.191149 4 C s 159 -22.594810 6 C s
256 15.463742 10 O s 198 -15.134121 8 C s
285 12.605545 11 N s 131 10.861567 5 C px
130 -8.811766 5 C s 102 8.754875 4 C px
162 8.275493 6 C pz 353 -7.682483 17 H s
Vector 103 Occ=0.000000D+00 E= 3.917155D-01
MO Center= -8.4D-02, -2.8D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.142349 4 C s 43 -16.459871 2 C s
159 -15.606461 6 C s 198 -10.131595 8 C s
14 7.707993 1 O s 131 7.475724 5 C px
285 7.279012 11 N s 39 -6.174149 2 C s
303 -6.116117 12 H s 133 5.845762 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.955384D-01
MO Center= -5.8D-01, -8.8D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.300680 4 C s 159 -23.389132 6 C s
285 13.804242 11 N s 131 13.139267 5 C px
102 11.886680 4 C px 14 -11.051392 1 O s
43 10.812641 2 C s 130 -10.510981 5 C s
198 -9.161061 8 C s 132 -6.557569 5 C py
Vector 105 Occ=0.000000D+00 E= 4.153623D-01
MO Center= -3.8D-02, -3.9D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.791023 2 C s 285 -13.562601 11 N s
101 -12.378700 4 C s 14 -10.473193 1 O s
160 8.547660 6 C px 303 5.844534 12 H s
256 5.690593 10 O s 199 -5.625065 8 C px
46 -4.514119 2 C pz 104 -4.191386 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.284119D-01
MO Center= -3.1D-01, 2.9D-01, -7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.486103 2 C s 130 -9.144536 5 C s
159 -8.670245 6 C s 103 7.768283 4 C py
39 6.308681 2 C s 131 6.024085 5 C px
314 -5.466722 13 H s 227 5.305467 9 O s
14 -5.004874 1 O s 162 4.899202 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.401780D-01
MO Center= -9.0D-02, 3.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.916898 8 C s 159 24.419470 6 C s
101 -19.959821 4 C s 130 17.820836 5 C s
97 -9.978701 4 C s 131 -7.860267 5 C px
200 -6.297448 8 C py 161 -5.433448 6 C py
227 4.826479 9 O s 39 3.943589 2 C s
Vector 108 Occ=0.000000D+00 E= 4.485985D-01
MO Center= 5.4D-01, 2.9D-01, -5.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.463250 8 C s 132 6.902656 5 C py
101 -6.224526 4 C s 126 6.155767 5 C s
194 5.951153 8 C s 200 5.902090 8 C py
161 5.796863 6 C py 285 -5.683020 11 N s
227 -5.557623 9 O s 256 -5.556747 10 O s
Vector 109 Occ=0.000000D+00 E= 4.556137D-01
MO Center= -5.0D-01, 6.6D-01, 2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.146796 3 O s 159 6.656367 6 C s
101 -6.236660 4 C s 43 -6.062155 2 C s
155 5.872477 6 C s 103 4.813402 4 C py
39 -4.613405 2 C s 162 4.575070 6 C pz
130 3.815614 5 C s 133 -3.727596 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.701828D-01
MO Center= -6.8D-02, 8.3D-01, -4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.621057 6 C s 43 7.839030 2 C s
194 -6.533641 8 C s 133 -4.893721 5 C pz
39 4.592096 2 C s 227 4.405943 9 O s
14 -4.319866 1 O s 198 -4.128989 8 C s
132 -4.089653 5 C py 126 -4.001220 5 C s
Vector 111 Occ=0.000000D+00 E= 4.786154D-01
MO Center= -7.4D-01, 2.1D-01, -3.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.702869 2 C s 198 10.541030 8 C s
227 -7.952475 9 O s 39 7.704469 2 C s
14 -7.605822 1 O s 155 6.066851 6 C s
97 6.020787 4 C s 159 -5.958533 6 C s
130 -5.184021 5 C s 72 -4.543609 3 O s
Vector 112 Occ=0.000000D+00 E= 4.824262D-01
MO Center= 2.6D-01, 2.2D-01, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.013967 4 C s 43 -12.976925 2 C s
159 -9.365723 6 C s 133 7.770844 5 C pz
161 -5.186583 6 C py 344 5.116158 16 H s
126 -5.035045 5 C s 103 -4.691739 4 C py
162 4.478499 6 C pz 131 4.433809 5 C px
Vector 113 Occ=0.000000D+00 E= 5.000820D-01
MO Center= 8.4D-03, -1.1D-01, -4.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.419437 8 C s 130 -13.866064 5 C s
159 -11.677901 6 C s 227 -8.694594 9 O s
194 8.468755 8 C s 161 8.015013 6 C py
43 6.567615 2 C s 200 5.636531 8 C py
256 -5.040110 10 O s 285 5.021993 11 N s
center of mass
--------------
x = -0.12599045 y = -0.02001825 z = 0.08315704
moments of inertia (a.u.)
------------------
1493.088980309717 544.820592662766 440.129892272879
544.820592662766 1568.044773280740 -313.405452134520
440.129892272879 -313.405452134520 2262.828502321480
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.227814 2.892105 2.892105 -3.556397
1 0 1 0 0.159945 -0.754429 -0.754429 1.668803
1 0 0 1 -1.055202 -1.859153 -1.859153 2.663103
2 2 0 0 -41.044426 -341.304872 -341.304872 641.565319
2 1 1 0 4.223692 140.164735 140.164735 -276.105779
2 1 0 1 5.930127 114.295177 114.295177 -222.660226
2 0 2 0 -54.454912 -312.193799 -312.193799 569.932686
2 0 1 1 -6.638844 -77.713834 -77.713834 148.788824
2 0 0 2 -46.982498 -132.662104 -132.662104 218.341709
Line search:
step= 1.00 grad=-5.0D-05 hess= 1.4D-05 energy= -551.835158 mode=downhill
new step= 1.73 predicted energy= -551.835165
--------
Step 19
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.79066828 0.12134873 1.45994034
2 C 6.0000 -1.60257505 1.26271374 0.77436473
3 O 8.0000 -1.80004783 2.33502612 1.28383168
4 C 6.0000 -1.10503150 1.11056111 -0.66047918
5 C 6.0000 0.42810635 1.03477756 -0.75720830
6 C 6.0000 1.11790640 -0.10116186 0.02736507
7 H 1.0000 0.90011220 0.02405648 1.08916607
8 C 6.0000 0.54789347 -1.47335796 -0.37144000
9 O 8.0000 -0.56898362 -1.83678518 -0.06779813
10 O 8.0000 1.36621928 -2.22668081 -1.09306987
11 N 7.0000 2.56551480 -0.09293771 -0.23820724
12 H 1.0000 -1.51508822 -0.65489335 0.92758934
13 H 1.0000 -1.43273724 1.99783793 -1.19740471
14 H 1.0000 -1.56193758 0.24099642 -1.13022736
15 H 1.0000 0.84682078 1.97460012 -0.39177334
16 H 1.0000 0.70627043 0.94870880 -1.81044531
17 H 1.0000 2.20544578 -1.71300414 -1.14239791
18 H 1.0000 3.10386940 -0.24268083 0.60603901
19 H 1.0000 2.86807019 0.78666123 -0.63670362
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.7204783707
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.6861301743 1.6179552672 2.6177195571
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20147E-06
Largest S eigenvalue : 6.20147E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.20D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1445.6
Time prior to 1st pass: 1445.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8350930329 -1.12D+03 1.26D-04 4.12D-04 1451.2
d= 0,ls=0.0,diis 2 -551.8351636366 -7.06D-05 1.33D-05 8.18D-06 1456.9
d= 0,ls=0.0,diis 3 -551.8351633079 3.29D-07 6.71D-06 1.70D-05 1462.5
Total DFT energy = -551.835163307895
One electron energy = -1881.088030792067
Coulomb energy = 832.406191247540
Exchange-Corr. energy = -71.873802134080
Nuclear repulsion energy = 568.720478370713
Numeric. integr. density = 78.000041155596
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020426D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452875 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138391D+00
MO Center= 8.3D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.409515 10 O s 252 0.252778 10 O s
219 0.247477 9 O s 190 0.226741 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099602D+00
MO Center= -1.7D+00, 8.3D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400880 1 O s 64 0.261341 3 O s
10 0.244546 1 O s 35 0.230183 2 C s
68 0.157077 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056305D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.414697 9 O s 248 -0.303967 10 O s
223 0.300651 9 O s 252 -0.193517 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018977D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402204 3 O s 6 -0.331514 1 O s
68 0.277975 3 O s 10 -0.211279 1 O s
Vector 15 Occ=2.000000D+00 E=-9.486324D-01
MO Center= 2.2D+00, -1.4D-02, -1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433119 11 N s 151 0.224729 6 C s
281 0.222005 11 N s 273 -0.150473 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253772D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313946 5 C s 93 0.264343 4 C s
277 -0.175440 11 N s
Vector 17 Occ=2.000000D+00 E=-7.432726D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294910 6 C s 93 -0.264036 4 C s
277 -0.163372 11 N s 190 0.155530 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735224D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297904 5 C s 190 -0.188317 8 C s
93 -0.174964 4 C s 35 -0.157223 2 C s
Vector 19 Occ=2.000000D+00 E=-6.365514D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.269075 10 O px 190 -0.198493 8 C s
245 0.184062 10 O px 253 0.176386 10 O px
Vector 20 Occ=2.000000D+00 E=-6.112762D-01
MO Center= -1.3D+00, 1.9D-01, 8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288559 1 O py 35 0.241353 2 C s
4 0.197219 1 O py 12 0.184378 1 O py
Vector 21 Occ=2.000000D+00 E=-5.655048D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.156952 8 C s
Vector 22 Occ=2.000000D+00 E=-5.514222D-01
MO Center= 1.4D+00, 1.5D-01, -8.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.170049 11 N pz 362 0.166396 18 H s
Vector 23 Occ=2.000000D+00 E=-5.286456D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205242 11 N px 152 0.188865 6 C px
Vector 24 Occ=2.000000D+00 E=-5.126591D-01
MO Center= -3.5D-01, 4.2D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172190 2 C s
Vector 25 Occ=2.000000D+00 E=-4.995313D-01
MO Center= 1.2D-01, -4.3D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.187042 9 O px
Vector 26 Occ=2.000000D+00 E=-4.780240D-01
MO Center= 2.8D-01, -1.0D+00, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.191404 8 C px 223 0.181725 9 O s
220 -0.169525 9 O px 251 0.156946 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.630576D-01
MO Center= -4.5D-01, -1.0D-01, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.243237 4 C s 159 -0.184458 6 C s
9 -0.154411 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572630D-01
MO Center= -7.9D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163173 3 O s 36 0.158718 2 C px
Vector 29 Occ=2.000000D+00 E=-4.465967D-01
MO Center= -5.9D-01, 9.1D-01, 2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.182474 3 O s 66 0.170115 3 O py
Vector 30 Occ=2.000000D+00 E=-4.232503D-01
MO Center= -4.5D-02, -1.2D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145885 5 C pz 251 0.132881 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.087046D-01
MO Center= -2.3D-01, 5.2D-02, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.219713 6 C s 198 -0.202004 8 C s
130 0.198753 5 C s 250 0.176128 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977070D-01
MO Center= -1.0D-01, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.169894 8 C s
Vector 33 Occ=2.000000D+00 E=-3.875959D-01
MO Center= -8.8D-02, 4.8D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.187609 5 C px 94 0.173801 4 C px
Vector 34 Occ=2.000000D+00 E=-3.642532D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243890 1 O pz 13 0.194900 1 O pz
5 0.169115 1 O pz 10 0.164635 1 O s
Vector 35 Occ=2.000000D+00 E=-3.512148D-01
MO Center= 3.5D-01, -1.8D+00, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.330043 4 C s 159 -0.307301 6 C s
222 -0.263885 9 O pz 251 0.248668 10 O pz
226 -0.233303 9 O pz 255 0.227875 10 O pz
130 -0.187550 5 C s 218 -0.180260 9 O pz
247 0.169539 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.354828D-01
MO Center= 1.4D+00, -6.3D-01, -2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.198596 11 N py 280 0.195039 11 N pz
283 0.196011 11 N py 221 0.187845 9 O py
284 0.184111 11 N pz 225 0.175384 9 O py
281 -0.161135 11 N s
Vector 37 Occ=2.000000D+00 E=-3.201742D-01
MO Center= -1.6D+00, 1.0D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280891 3 O px 7 0.265157 1 O px
11 0.254725 1 O px 69 -0.242842 3 O px
61 -0.192042 3 O px 3 0.181882 1 O px
Vector 38 Occ=2.000000D+00 E=-2.988362D-01
MO Center= 5.9D-01, -8.6D-01, -9.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.256380 9 O py 225 0.243659 9 O py
217 0.178032 9 O py 279 -0.162547 11 N py
283 -0.155499 11 N py
Vector 39 Occ=2.000000D+00 E=-2.763223D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.436443 4 C s 67 -0.345885 3 O pz
71 -0.314956 3 O pz 159 -0.258371 6 C s
63 -0.239531 3 O pz 43 -0.191626 2 C s
Vector 40 Occ=0.000000D+00 E=-3.801471D-02
MO Center= 2.3D+00, 2.4D-01, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.394042 6 C s 130 1.163181 5 C s
43 1.111241 2 C s 364 -0.761351 18 H s
160 0.702546 6 C px 334 -0.632995 15 H s
178 -0.598950 7 H s 374 -0.590019 19 H s
155 0.487446 6 C s 281 0.463628 11 N s
Vector 41 Occ=0.000000D+00 E=-3.246505D-02
MO Center= 1.2D+00, -9.9D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.631274 6 C s 374 -0.537116 19 H s
364 -0.505263 18 H s 130 0.478770 5 C s
160 0.411186 6 C px 197 -0.375726 8 C pz
162 -0.371960 6 C pz 281 0.366530 11 N s
178 0.361906 7 H s 101 -0.354040 4 C s
Vector 42 Occ=0.000000D+00 E=-1.466723D-02
MO Center= 1.1D-01, 9.9D-01, -8.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.872010 4 C s 344 -1.622146 16 H s
198 1.268656 8 C s 314 -1.105603 13 H s
159 -1.030407 6 C s 178 0.837544 7 H s
364 0.795808 18 H s 133 -0.764523 5 C pz
161 0.540301 6 C py 162 -0.430018 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.668497D-04
MO Center= 1.4D+00, 5.0D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.156888 8 C s 374 1.664010 19 H s
178 -1.567024 7 H s 130 -1.185962 5 C s
334 1.128041 15 H s 324 -1.076117 14 H s
162 0.933820 6 C pz 161 0.874385 6 C py
133 -0.843649 5 C pz 200 0.746059 8 C py
Vector 44 Occ=0.000000D+00 E= 5.964019D-03
MO Center= -1.3D+00, 1.3D+00, -9.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.875970 4 C s 198 2.457191 8 C s
178 -1.381845 7 H s 314 -1.364867 13 H s
159 -1.311005 6 C s 131 1.193293 5 C px
43 1.140558 2 C s 334 -0.901998 15 H s
162 0.840289 6 C pz 200 0.803689 8 C py
Vector 45 Occ=0.000000D+00 E= 6.759448D-03
MO Center= 1.7D+00, -2.8D-01, -8.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.175669 8 C s 354 -1.961157 17 H s
130 -1.758704 5 C s 159 -1.699155 6 C s
178 1.279145 7 H s 344 -1.255444 16 H s
334 1.174187 15 H s 161 1.126522 6 C py
314 1.114380 13 H s 199 0.958365 8 C px
Vector 46 Occ=0.000000D+00 E= 2.723897D-02
MO Center= 1.1D+00, 4.8D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.519061 4 C s 159 -3.642204 6 C s
160 2.605861 6 C px 364 -2.217650 18 H s
178 2.160238 7 H s 314 -1.789419 13 H s
334 1.794929 15 H s 43 -1.650971 2 C s
132 -1.650177 5 C py 131 1.260849 5 C px
Vector 47 Occ=0.000000D+00 E= 3.207773D-02
MO Center= -3.4D-01, 3.7D-01, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.707620 6 C s 101 6.168988 4 C s
130 -4.191145 5 C s 324 -3.609013 14 H s
344 2.997411 16 H s 103 -2.840253 4 C py
314 2.811207 13 H s 198 2.789680 8 C s
374 -2.204272 19 H s 131 1.806219 5 C px
Vector 48 Occ=0.000000D+00 E= 3.377693D-02
MO Center= 8.8D-01, 3.8D-01, -1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 3.985077 16 H s 198 3.892522 8 C s
314 -3.165029 13 H s 130 -2.634521 5 C s
334 -2.611767 15 H s 43 2.324113 2 C s
178 2.257584 7 H s 133 2.228093 5 C pz
354 -2.218123 17 H s 101 -2.205120 4 C s
Vector 49 Occ=0.000000D+00 E= 4.404127D-02
MO Center= 2.6D-01, -2.4D-02, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.029977 2 C s 101 -5.802493 4 C s
198 5.795272 8 C s 130 -4.516476 5 C s
334 3.963419 15 H s 324 3.333316 14 H s
161 3.178562 6 C py 103 2.791438 4 C py
314 -2.429315 13 H s 304 -2.304325 12 H s
Vector 50 Occ=0.000000D+00 E= 5.244552D-02
MO Center= 2.3D-01, -7.3D-02, 6.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.857770 2 C s 131 3.791893 5 C px
334 3.551996 15 H s 178 -3.459328 7 H s
132 -3.142320 5 C py 324 2.990580 14 H s
162 2.640910 6 C pz 103 2.609809 4 C py
102 2.440955 4 C px 160 -2.314088 6 C px
Vector 51 Occ=0.000000D+00 E= 6.098195D-02
MO Center= 4.3D-01, 5.7D-01, 3.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.282788 2 C s 285 -4.517424 11 N s
160 3.594936 6 C px 101 -3.294780 4 C s
159 3.210060 6 C s 314 2.853668 13 H s
364 -2.707447 18 H s 344 -2.686759 16 H s
131 2.500062 5 C px 130 2.392438 5 C s
Vector 52 Occ=0.000000D+00 E= 7.364208D-02
MO Center= 9.6D-01, 2.1D-01, -8.6D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.662060 11 N s 178 4.861153 7 H s
101 -4.634099 4 C s 160 -4.248556 6 C px
130 -3.090102 5 C s 374 3.097551 19 H s
131 -2.891031 5 C px 162 -2.476044 6 C pz
198 -2.301988 8 C s 200 -1.742134 8 C py
Vector 53 Occ=0.000000D+00 E= 8.246020D-02
MO Center= -8.7D-01, 5.9D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.742351 4 C s 43 -9.794407 2 C s
45 3.161338 2 C py 104 2.897601 4 C pz
103 -2.763601 4 C py 46 2.743319 2 C pz
324 -2.746451 14 H s 200 -2.674698 8 C py
130 2.564980 5 C s 159 -2.544055 6 C s
Vector 54 Occ=0.000000D+00 E= 8.492113D-02
MO Center= 1.4D-01, -2.8D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.472832 4 C s 159 -8.508979 6 C s
160 -5.716991 6 C px 43 -4.861998 2 C s
131 3.763140 5 C px 285 3.563449 11 N s
130 -3.333615 5 C s 324 3.205853 14 H s
314 -2.981119 13 H s 199 2.141655 8 C px
Vector 55 Occ=0.000000D+00 E= 8.776517D-02
MO Center= 8.7D-02, 4.3D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.800114 8 C s 43 6.328131 2 C s
161 5.142859 6 C py 104 -4.855187 4 C pz
130 -3.679557 5 C s 101 -2.937235 4 C s
324 -2.725553 14 H s 199 2.253037 8 C px
285 -2.100969 11 N s 200 2.065121 8 C py
Vector 56 Occ=0.000000D+00 E= 9.243500D-02
MO Center= 3.6D-01, -7.5D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.190011 8 C s 159 -7.341251 6 C s
130 -6.484576 5 C s 200 4.424892 8 C py
43 4.214974 2 C s 101 3.910692 4 C s
102 2.073205 4 C px 160 1.883661 6 C px
201 1.800459 8 C pz 227 -1.605756 9 O s
Vector 57 Occ=0.000000D+00 E= 9.856726D-02
MO Center= -3.7D-01, 6.8D-01, 9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.521441 8 C s 43 8.261816 2 C s
101 -7.568485 4 C s 130 -5.899182 5 C s
161 5.307016 6 C py 46 -3.649027 2 C pz
200 2.730932 8 C py 314 -2.241419 13 H s
131 -2.010350 5 C px 227 -1.853495 9 O s
Vector 58 Occ=0.000000D+00 E= 1.025462D-01
MO Center= 1.3D-01, 1.3D+00, -6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.852575 4 C s 131 5.485191 5 C px
159 -4.853584 6 C s 334 -4.612022 15 H s
198 4.406903 8 C s 43 3.762779 2 C s
344 -3.731439 16 H s 314 -2.768745 13 H s
103 2.444237 4 C py 178 1.960491 7 H s
Vector 59 Occ=0.000000D+00 E= 1.056510D-01
MO Center= 1.4D-01, -4.7D-01, -6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.718380 4 C s 159 -15.090749 6 C s
198 12.248178 8 C s 130 -10.390566 5 C s
162 7.423766 6 C pz 160 -6.107419 6 C px
285 5.287868 11 N s 131 5.134240 5 C px
43 -4.898701 2 C s 178 -4.469924 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102103D-01
MO Center= 7.9D-01, 5.7D-02, 9.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.968992 6 C s 101 -11.626690 4 C s
130 9.110024 5 C s 43 8.865972 2 C s
178 -7.629769 7 H s 198 -4.481450 8 C s
162 3.951157 6 C pz 131 -3.340113 5 C px
102 -2.528521 4 C px 200 -2.251435 8 C py
Vector 61 Occ=0.000000D+00 E= 1.180405D-01
MO Center= 6.7D-01, -4.5D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.785510 8 C s 43 -11.354956 2 C s
161 7.531631 6 C py 159 -6.999086 6 C s
101 6.715790 4 C s 104 5.785612 4 C pz
130 -5.292313 5 C s 131 -5.124235 5 C px
133 -4.840541 5 C pz 178 4.392880 7 H s
Vector 62 Occ=0.000000D+00 E= 1.287848D-01
MO Center= -2.3D-01, 1.2D+00, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.901441 4 C s 178 -7.630803 7 H s
162 6.788042 6 C pz 334 6.298029 15 H s
132 -6.062101 5 C py 344 -5.047325 16 H s
133 -4.972140 5 C pz 131 4.557178 5 C px
198 -4.503375 8 C s 44 3.037189 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302627D-01
MO Center= 6.4D-02, 5.3D-01, -7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.351025 8 C s 159 -16.535045 6 C s
130 -14.657801 5 C s 101 8.930993 4 C s
161 7.707362 6 C py 103 -6.373674 4 C py
314 5.981055 13 H s 200 5.823886 8 C py
334 -5.513311 15 H s 132 5.026590 5 C py
Vector 64 Occ=0.000000D+00 E= 1.338161D-01
MO Center= 3.0D-01, 3.5D-01, 8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.521480 6 C s 43 -7.812552 2 C s
131 -7.651178 5 C px 102 -6.462400 4 C px
130 5.782940 5 C s 285 -5.791419 11 N s
160 5.715429 6 C px 101 -5.418066 4 C s
46 5.319462 2 C pz 103 4.446507 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376432D-01
MO Center= 5.6D-01, 2.8D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.753905 4 C s 162 5.017164 6 C pz
324 -4.053582 14 H s 344 -4.025961 16 H s
160 3.849807 6 C px 178 -3.328777 7 H s
133 -3.225863 5 C pz 45 3.049026 2 C py
103 -3.024268 4 C py 199 -3.036249 8 C px
Vector 66 Occ=0.000000D+00 E= 1.414670D-01
MO Center= -7.0D-01, 5.4D-02, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.704231 8 C s 324 10.456268 14 H s
161 9.621014 6 C py 133 -6.905515 5 C pz
130 -6.262000 5 C s 43 -5.244966 2 C s
199 5.142788 8 C px 344 -5.036578 16 H s
178 -4.954751 7 H s 103 4.736026 4 C py
Vector 67 Occ=0.000000D+00 E= 1.442065D-01
MO Center= 2.6D-01, 6.8D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.834134 4 C s 159 -15.559735 6 C s
130 -10.295380 5 C s 198 9.799110 8 C s
160 4.575211 6 C px 314 -4.120296 13 H s
344 4.036074 16 H s 102 2.563524 4 C px
199 2.487287 8 C px 162 2.426018 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.485360D-01
MO Center= 4.2D-01, -1.1D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.972850 4 C s 43 -21.881139 2 C s
159 -7.102900 6 C s 46 6.629170 2 C pz
104 6.251246 4 C pz 130 4.406536 5 C s
314 3.549827 13 H s 324 -3.183555 14 H s
133 3.069161 5 C pz 44 -2.974899 2 C px
Vector 69 Occ=0.000000D+00 E= 1.515755D-01
MO Center= 8.7D-01, 1.5D-02, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.195505 5 C s 198 -10.483939 8 C s
43 -9.547374 2 C s 159 8.286319 6 C s
285 -5.084262 11 N s 101 4.670322 4 C s
160 4.227284 6 C px 131 -3.407099 5 C px
104 3.171060 4 C pz 200 -2.985635 8 C py
Vector 70 Occ=0.000000D+00 E= 1.579229D-01
MO Center= -2.7D-01, 6.3D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.738300 2 C s 130 -8.308751 5 C s
132 -7.878712 5 C py 334 7.706010 15 H s
102 7.327242 4 C px 304 -5.851203 12 H s
45 -5.466103 2 C py 159 -5.473300 6 C s
324 5.250498 14 H s 103 4.932585 4 C py
Vector 71 Occ=0.000000D+00 E= 1.595092D-01
MO Center= 3.5D-02, 6.7D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.365934 2 C s 198 -14.604292 8 C s
161 -9.492626 6 C py 102 8.426918 4 C px
103 -6.633194 4 C py 314 6.194513 13 H s
133 5.836822 5 C pz 46 -5.353111 2 C pz
104 -4.859155 4 C pz 160 4.428853 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758794D-01
MO Center= 1.8D+00, 4.3D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.302807 2 C s 101 -5.370942 4 C s
178 -5.374644 7 H s 364 4.068587 18 H s
288 -3.805692 11 N pz 104 -3.618681 4 C pz
198 3.164904 8 C s 314 -3.055782 13 H s
162 2.986721 6 C pz 159 2.787444 6 C s
Vector 73 Occ=0.000000D+00 E= 1.819139D-01
MO Center= 9.2D-01, 6.5D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.590137 6 C s 130 17.599258 5 C s
198 -14.928445 8 C s 101 -13.890589 4 C s
43 -13.569001 2 C s 131 -10.978956 5 C px
102 -8.911443 4 C px 178 -5.253331 7 H s
104 4.262285 4 C pz 46 3.599001 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.914296D-01
MO Center= 9.2D-02, 3.7D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.658783 4 C s 159 -28.411221 6 C s
131 17.671074 5 C px 43 -13.865908 2 C s
132 -11.261614 5 C py 102 11.005072 4 C px
285 10.387822 11 N s 162 9.174995 6 C pz
130 -9.087486 5 C s 198 -6.836183 8 C s
Vector 75 Occ=0.000000D+00 E= 1.980963D-01
MO Center= -3.1D-01, 2.8D-01, -9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.941421 4 C s 159 -20.200452 6 C s
198 18.346666 8 C s 130 -10.948777 5 C s
131 8.192253 5 C px 43 -7.847799 2 C s
162 6.640073 6 C pz 104 5.871983 4 C pz
178 -5.410111 7 H s 200 4.734027 8 C py
Vector 76 Occ=0.000000D+00 E= 2.052657D-01
MO Center= 1.6D-01, -1.7D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.684406 4 C s 43 -17.267193 2 C s
198 -17.254012 8 C s 161 -12.606361 6 C py
130 9.498316 5 C s 131 8.711931 5 C px
162 6.380283 6 C pz 133 5.894856 5 C pz
132 -4.646572 5 C py 46 4.413389 2 C pz
Vector 77 Occ=0.000000D+00 E= 2.096876D-01
MO Center= 1.1D+00, -4.3D-02, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.453907 8 C s 101 14.240480 4 C s
43 -9.149284 2 C s 162 8.243090 6 C pz
159 -8.092580 6 C s 178 -6.288072 7 H s
161 6.186276 6 C py 285 -6.046829 11 N s
199 5.364715 8 C px 160 4.484587 6 C px
Vector 78 Occ=0.000000D+00 E= 2.158115D-01
MO Center= -1.1D-01, 4.5D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.374705 4 C s 43 17.990867 2 C s
198 11.483340 8 C s 104 -10.012123 4 C pz
132 8.720543 5 C py 133 7.915521 5 C pz
130 -6.601919 5 C s 334 -5.689344 15 H s
344 4.732816 16 H s 200 4.296846 8 C py
Vector 79 Occ=0.000000D+00 E= 2.244151D-01
MO Center= 1.2D-01, 3.9D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.281793 8 C s 159 -15.645390 6 C s
130 -12.941858 5 C s 161 12.774749 6 C py
101 12.453768 4 C s 285 -5.997346 11 N s
200 5.925590 8 C py 103 5.481505 4 C py
43 -4.799841 2 C s 160 3.997957 6 C px
Vector 80 Occ=0.000000D+00 E= 2.290763D-01
MO Center= -3.5D-01, -6.3D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.486998 4 C s 198 -8.381133 8 C s
159 -7.869056 6 C s 161 -7.683117 6 C py
131 6.733344 5 C px 133 6.146158 5 C pz
102 4.927092 4 C px 178 4.713360 7 H s
162 -4.440955 6 C pz 194 3.390977 8 C s
Vector 81 Occ=0.000000D+00 E= 2.373561D-01
MO Center= 7.7D-01, -2.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.710859 6 C s 198 -11.954417 8 C s
130 11.058795 5 C s 101 -9.287461 4 C s
43 6.380764 2 C s 161 -5.971985 6 C py
126 -4.685911 5 C s 103 4.306083 4 C py
102 -4.002571 4 C px 285 -3.728957 11 N s
Vector 82 Occ=0.000000D+00 E= 2.413622D-01
MO Center= -4.2D-01, 1.0D+00, 7.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.496167 2 C s 130 -18.636217 5 C s
159 -14.327708 6 C s 131 13.058206 5 C px
102 11.019296 4 C px 104 -10.363263 4 C pz
46 -9.296506 2 C pz 198 7.431229 8 C s
101 -6.926956 4 C s 44 6.024254 2 C px
Vector 83 Occ=0.000000D+00 E= 2.506671D-01
MO Center= 3.9D-01, -2.3D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.819056 6 C s 101 -15.522523 4 C s
130 10.781698 5 C s 285 -10.721878 11 N s
43 6.555029 2 C s 103 6.584154 4 C py
132 -6.471166 5 C py 178 -6.082618 7 H s
198 -5.929034 8 C s 160 5.847748 6 C px
Vector 84 Occ=0.000000D+00 E= 2.622679D-01
MO Center= 1.4D-01, -4.9D-02, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.135606 8 C s 43 -9.493388 2 C s
101 8.891606 4 C s 162 6.845179 6 C pz
178 -6.520378 7 H s 104 5.759759 4 C pz
159 -4.863057 6 C s 161 4.867532 6 C py
155 4.404727 6 C s 126 -3.719195 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710799D-01
MO Center= 2.8D-02, -1.1D+00, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.129674 8 C s 159 -24.871797 6 C s
101 20.782520 4 C s 130 -19.431046 5 C s
200 8.145391 8 C py 285 6.956745 11 N s
126 -5.440713 5 C s 161 4.636197 6 C py
43 -4.402739 2 C s 227 -4.358266 9 O s
Vector 86 Occ=0.000000D+00 E= 2.732576D-01
MO Center= -6.8D-01, -6.9D-02, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.789527 4 C s 159 -21.303467 6 C s
43 -15.252386 2 C s 130 -8.449688 5 C s
131 7.927463 5 C px 132 -7.259383 5 C py
103 6.949492 4 C py 285 6.680673 11 N s
104 6.277481 4 C pz 324 5.402742 14 H s
Vector 87 Occ=0.000000D+00 E= 2.781594D-01
MO Center= 4.3D-01, -4.7D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.648936 4 C s 159 -19.433764 6 C s
43 -17.109773 2 C s 198 16.315878 8 C s
285 16.383615 11 N s 160 -14.361265 6 C px
130 -12.915976 5 C s 162 12.061825 6 C pz
199 8.815000 8 C px 161 6.843792 6 C py
Vector 88 Occ=0.000000D+00 E= 2.827242D-01
MO Center= 4.4D-01, -1.4D+00, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.164613 4 C s 159 -20.345109 6 C s
198 13.961329 8 C s 130 -10.996814 5 C s
43 -8.595425 2 C s 162 7.230201 6 C pz
200 6.458059 8 C py 131 5.973152 5 C px
161 5.566922 6 C py 132 -4.161932 5 C py
Vector 89 Occ=0.000000D+00 E= 2.863788D-01
MO Center= -5.0D-03, 1.9D-01, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.499570 8 C s 130 -8.623730 5 C s
159 -8.543017 6 C s 161 6.210798 6 C py
103 -5.864356 4 C py 43 4.374074 2 C s
126 -4.249754 5 C s 131 -4.098522 5 C px
285 3.865756 11 N s 133 -3.759055 5 C pz
Vector 90 Occ=0.000000D+00 E= 2.914816D-01
MO Center= -1.2D+00, 1.2D-01, 7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.078573 4 C s 159 -17.105816 6 C s
198 15.831918 8 C s 130 -11.505299 5 C s
43 -11.359746 2 C s 160 6.907288 6 C px
161 5.877856 6 C py 200 4.565677 8 C py
303 3.435517 12 H s 104 3.261523 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.979832D-01
MO Center= -1.3D-01, -1.2D+00, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.787154 4 C s 159 -8.941447 6 C s
285 7.491876 11 N s 162 7.287302 6 C pz
130 -5.565676 5 C s 43 -4.043870 2 C s
303 -3.634696 12 H s 201 -3.359647 8 C pz
14 3.218581 1 O s 178 -3.117140 7 H s
Vector 92 Occ=0.000000D+00 E= 3.041086D-01
MO Center= -9.3D-01, 9.8D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.154712 4 C s 43 -29.737544 2 C s
159 -20.836986 6 C s 198 10.249436 8 C s
104 8.399278 4 C pz 46 7.056975 2 C pz
103 -6.018881 4 C py 162 6.013140 6 C pz
324 -5.002607 14 H s 45 4.715604 2 C py
Vector 93 Occ=0.000000D+00 E= 3.139478D-01
MO Center= -5.3D-01, 2.4D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.973935 8 C s 101 13.599298 4 C s
43 -12.033345 2 C s 159 -11.161391 6 C s
160 -9.615364 6 C px 161 8.672099 6 C py
130 -7.427896 5 C s 162 7.151666 6 C pz
103 5.601260 4 C py 39 4.798154 2 C s
Vector 94 Occ=0.000000D+00 E= 3.167928D-01
MO Center= -8.0D-01, -4.2D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.635933 4 C s 159 -9.616073 6 C s
162 7.710086 6 C pz 102 6.867472 4 C px
131 5.924255 5 C px 103 -4.812453 4 C py
201 -4.537539 8 C pz 314 4.165373 13 H s
285 -3.220494 11 N s 324 -3.182574 14 H s
Vector 95 Occ=0.000000D+00 E= 3.217424D-01
MO Center= -8.1D-01, -2.4D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.925612 8 C s 101 13.786855 4 C s
159 -12.174165 6 C s 160 10.142160 6 C px
130 -8.460515 5 C s 285 -6.634925 11 N s
161 6.091971 6 C py 256 -5.595476 10 O s
103 4.093424 4 C py 353 3.304854 17 H s
Vector 96 Occ=0.000000D+00 E= 3.326711D-01
MO Center= -1.3D+00, 8.6D-01, 9.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.959743 4 C s 159 -9.622855 6 C s
178 7.047245 7 H s 162 -5.519971 6 C pz
198 4.359402 8 C s 46 -4.109829 2 C pz
102 4.105003 4 C px 160 4.078304 6 C px
285 -3.843000 11 N s 334 -3.420043 15 H s
Vector 97 Occ=0.000000D+00 E= 3.410025D-01
MO Center= -4.4D-01, 5.8D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.563767 11 N s 43 15.848554 2 C s
130 -9.948458 5 C s 160 -9.122072 6 C px
131 7.175714 5 C px 159 -6.538605 6 C s
303 5.604409 12 H s 104 -5.010777 4 C pz
102 4.904857 4 C px 72 -4.747382 3 O s
Vector 98 Occ=0.000000D+00 E= 3.547966D-01
MO Center= -3.2D-01, 5.6D-01, 1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.138440 2 C s 130 -8.320952 5 C s
159 -6.345232 6 C s 72 -6.010625 3 O s
102 4.609392 4 C px 131 4.603225 5 C px
162 4.191247 6 C pz 324 3.923014 14 H s
101 -3.508477 4 C s 46 -3.326921 2 C pz
Vector 99 Occ=0.000000D+00 E= 3.620784D-01
MO Center= -2.6D-02, 3.4D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.618335 5 C s 43 -23.286323 2 C s
198 -22.521302 8 C s 159 21.184634 6 C s
101 19.876839 4 C s 178 -7.623550 7 H s
132 -7.272913 5 C py 46 7.118407 2 C pz
161 -7.025021 6 C py 177 -6.444106 7 H s
Vector 100 Occ=0.000000D+00 E= 3.670880D-01
MO Center= 5.6D-02, -1.9D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.038367 4 C s 159 -13.079491 6 C s
198 -8.876073 8 C s 285 8.143351 11 N s
256 6.864453 10 O s 131 6.584861 5 C px
43 -6.291757 2 C s 102 6.095402 4 C px
103 -4.816519 4 C py 14 -4.681500 1 O s
Vector 101 Occ=0.000000D+00 E= 3.808679D-01
MO Center= -7.1D-01, 6.9D-01, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.346315 8 C s 130 -9.983878 5 C s
159 -8.833569 6 C s 43 -8.427954 2 C s
161 8.377477 6 C py 162 6.872744 6 C pz
103 6.829281 4 C py 14 6.409438 1 O s
132 -5.644063 5 C py 133 -5.197773 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.857085D-01
MO Center= 2.8D-01, -7.3D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.161089 4 C s 159 -22.337787 6 C s
256 15.618175 10 O s 198 -15.348692 8 C s
285 12.461043 11 N s 131 10.888933 5 C px
102 8.821691 4 C px 130 -8.850438 5 C s
162 8.391791 6 C pz 353 -7.719714 17 H s
Vector 103 Occ=0.000000D+00 E= 3.921583D-01
MO Center= -7.5D-02, -2.8D-01, 1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.353797 4 C s 43 -16.353381 2 C s
159 -15.240774 6 C s 198 -10.506430 8 C s
14 7.704967 1 O s 131 7.522915 5 C px
285 7.236855 11 N s 39 -6.123673 2 C s
303 -6.118182 12 H s 133 5.952677 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.953856D-01
MO Center= -5.8D-01, -6.5D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.064693 4 C s 159 -22.879153 6 C s
285 13.534668 11 N s 131 13.051158 5 C px
102 11.805614 4 C px 14 -11.078444 1 O s
43 10.686166 2 C s 130 -10.272212 5 C s
198 -9.239633 8 C s 132 -6.583931 5 C py
Vector 105 Occ=0.000000D+00 E= 4.152594D-01
MO Center= -3.8D-02, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.832872 2 C s 285 -13.616260 11 N s
101 -12.388143 4 C s 14 -10.539376 1 O s
160 8.526264 6 C px 303 5.834669 12 H s
256 5.746613 10 O s 199 -5.666150 8 C px
46 -4.497954 2 C pz 104 -4.192709 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.286943D-01
MO Center= -3.0D-01, 2.9D-01, -8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.137059 2 C s 130 -9.032031 5 C s
159 -8.523734 6 C s 103 7.809092 4 C py
39 6.268315 2 C s 131 5.938581 5 C px
314 -5.519837 13 H s 227 5.356920 9 O s
162 4.913204 6 C pz 14 -4.758306 1 O s
Vector 107 Occ=0.000000D+00 E= 4.400674D-01
MO Center= -9.0D-02, 3.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.204134 8 C s 159 24.629494 6 C s
101 -20.844811 4 C s 130 17.832842 5 C s
97 -9.926291 4 C s 131 -8.204474 5 C px
200 -6.136803 8 C py 161 -5.161165 6 C py
227 4.739927 9 O s 39 3.879808 2 C s
Vector 108 Occ=0.000000D+00 E= 4.485833D-01
MO Center= 5.0D-01, 2.8D-01, -5.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.584446 8 C s 132 7.109592 5 C py
101 -6.988790 4 C s 126 6.175704 5 C s
285 -6.031271 11 N s 194 5.971843 8 C s
200 5.973445 8 C py 161 5.796656 6 C py
227 -5.811287 9 O s 256 -5.483924 10 O s
Vector 109 Occ=0.000000D+00 E= 4.555958D-01
MO Center= -4.7D-01, 6.4D-01, 2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.099828 3 O s 159 6.811184 6 C s
101 -6.653415 4 C s 43 -6.095126 2 C s
155 6.027547 6 C s 103 4.708283 4 C py
39 -4.660273 2 C s 162 4.601227 6 C pz
130 3.805869 5 C s 133 -3.787336 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.697781D-01
MO Center= -8.2D-02, 8.6D-01, -4.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.638442 6 C s 43 7.892109 2 C s
194 -6.383138 8 C s 133 -4.843963 5 C pz
39 4.807353 2 C s 14 -4.375527 1 O s
227 4.180128 9 O s 126 -4.064454 5 C s
72 -4.042679 3 O s 132 -3.926848 5 C py
Vector 111 Occ=0.000000D+00 E= 4.785710D-01
MO Center= -7.4D-01, 2.2D-01, -3.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.480598 2 C s 198 10.596550 8 C s
227 -7.953009 9 O s 39 7.609023 2 C s
14 -7.522677 1 O s 159 -6.063736 6 C s
97 5.997382 4 C s 155 5.991981 6 C s
130 -5.177125 5 C s 72 -4.509364 3 O s
Vector 112 Occ=0.000000D+00 E= 4.822525D-01
MO Center= 2.5D-01, 2.1D-01, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.469410 4 C s 43 -13.255187 2 C s
159 -9.342618 6 C s 133 7.786783 5 C pz
161 -5.347628 6 C py 344 5.126858 16 H s
126 -4.975677 5 C s 103 -4.669030 4 C py
198 -4.673540 8 C s 131 4.502822 5 C px
Vector 113 Occ=0.000000D+00 E= 4.997557D-01
MO Center= 8.7D-03, -1.1D-01, -4.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.493274 8 C s 130 -14.086742 5 C s
159 -12.002372 6 C s 227 -8.626015 9 O s
194 8.498269 8 C s 161 7.995385 6 C py
43 6.620598 2 C s 200 5.643199 8 C py
285 5.117131 11 N s 256 -5.052008 10 O s
Vector 114 Occ=0.000000D+00 E= 5.193228D-01
MO Center= 1.8D+00, 1.6D-01, -2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.061246 2 C s 126 8.717922 5 C s
194 6.582431 8 C s 155 -6.460450 6 C s
256 -4.995682 10 O s 373 -4.950847 19 H s
198 4.042102 8 C s 14 -3.749579 1 O s
130 -3.659487 5 C s 39 3.259178 2 C s
center of mass
--------------
x = -0.12789038 y = -0.02076287 z = 0.08248823
moments of inertia (a.u.)
------------------
1493.556978243575 546.399737675184 440.300388534196
546.399737675184 1568.309719327973 -313.132034560141
440.300388534196 -313.132034560141 2265.687665313489
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.234479 2.960305 2.960305 -3.686130
1 0 1 0 0.162880 -0.727538 -0.727538 1.617955
1 0 0 1 -1.056056 -1.836888 -1.836888 2.617720
2 2 0 0 -41.093281 -341.659779 -341.659779 642.226277
2 1 1 0 4.260637 140.572419 140.572419 -276.884202
2 1 0 1 5.915655 114.350741 114.350741 -222.785827
2 0 2 0 -54.474978 -312.600685 -312.600685 570.726393
2 0 1 1 -6.630072 -77.638781 -77.638781 148.647491
2 0 0 2 -46.954535 -132.366432 -132.366432 217.778328
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.383872 0.229316 2.758887 0.000096 -0.000427 -0.000041
2 C -3.028428 2.386183 1.463337 0.000050 0.000206 0.000123
3 O -3.401597 4.412560 2.426090 -0.000115 0.000069 0.000023
4 C -2.088207 2.098656 -1.248125 0.000359 -0.000404 -0.000090
5 C 0.809004 1.955446 -1.430916 0.000170 -0.000154 -0.000233
6 C 2.112537 -0.191168 0.051712 0.000584 0.000192 0.000278
7 H 1.700965 0.045460 2.058225 -0.000342 0.000135 -0.000037
8 C 1.035369 -2.784243 -0.701920 0.000667 -0.000260 -0.000121
9 O -1.075223 -3.471021 -0.128120 -0.000677 -0.000123 0.000232
10 O 2.581780 -4.207817 -2.065603 0.000663 0.000314 -0.000286
11 N 4.848120 -0.175627 -0.450146 -0.001152 -0.001152 -0.001031
12 H -2.863102 -1.237569 1.752890 -0.000137 0.000351 0.000070
13 H -2.707481 3.775366 -2.262767 -0.000027 0.000077 0.000222
14 H -2.951634 0.455417 -2.135820 -0.000111 0.000110 -0.000059
15 H 1.600259 3.731453 -0.740344 -0.000053 0.000118 -0.000171
16 H 1.334658 1.792800 -3.421246 0.000086 0.000172 0.000067
17 H 4.167688 -3.237108 -2.158819 -0.000627 -0.000232 0.000236
18 H 5.865463 -0.458600 1.145248 0.000332 0.000445 0.000604
19 H 5.419867 1.486574 -1.203195 0.000234 0.000562 0.000216
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.08 |
----------------------------------------
| WALL | 0.01 | 11.11 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -551.83516331 -4.1D-05 0.00072 0.00017 0.01464 0.04827 1489.2
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 1.34466 0.00009
2 Stretch 1 12 0.98076 -0.00035
3 Stretch 2 3 1.20350 0.00009
4 Stretch 2 4 1.52626 0.00023
5 Stretch 4 5 1.53805 -0.00010
6 Stretch 4 13 1.08763 -0.00004
7 Stretch 4 14 1.08884 -0.00002
8 Stretch 5 6 1.54329 -0.00003
9 Stretch 5 15 1.09185 0.00002
10 Stretch 5 16 1.09274 -0.00006
11 Stretch 6 7 1.09112 0.00005
12 Stretch 6 8 1.53847 0.00024
13 Stretch 6 11 1.47179 -0.00054
14 Stretch 8 9 1.21313 0.00072
15 Stretch 8 10 1.32586 0.00001
16 Stretch 10 17 0.98519 -0.00067
17 Stretch 11 18 1.01242 0.00061
18 Stretch 11 19 1.01195 0.00048
19 Bend 1 2 3 121.16519 0.00003
20 Bend 1 2 4 116.12266 -0.00010
21 Bend 2 1 12 110.84009 -0.00012
22 Bend 2 4 5 112.89115 -0.00000
23 Bend 2 4 13 106.53192 -0.00007
24 Bend 2 4 14 110.38954 -0.00001
25 Bend 3 2 4 122.70260 0.00006
26 Bend 4 5 6 116.73302 -0.00021
27 Bend 4 5 15 108.59066 -0.00002
28 Bend 4 5 16 108.55648 0.00011
29 Bend 5 4 13 108.02839 0.00002
30 Bend 5 4 14 110.59767 0.00006
31 Bend 5 6 7 108.72527 -0.00012
32 Bend 5 6 8 111.04582 0.00020
33 Bend 5 6 11 110.10725 -0.00009
34 Bend 6 5 15 106.97814 0.00010
35 Bend 6 5 16 108.55684 0.00010
36 Bend 6 8 9 122.91724 0.00002
37 Bend 6 8 10 114.78284 -0.00017
38 Bend 6 11 18 111.82158 -0.00007
39 Bend 6 11 19 111.71470 -0.00005
40 Bend 7 6 8 106.29964 -0.00001
41 Bend 7 6 11 111.79455 0.00014
42 Bend 8 6 11 108.82198 -0.00010
43 Bend 8 10 17 104.87823 -0.00021
44 Bend 9 8 10 122.29295 0.00015
45 Bend 13 4 14 108.18524 -0.00000
46 Bend 15 5 16 107.02390 -0.00008
47 Bend 18 11 19 107.33487 -0.00012
48 Torsion 1 2 4 5 -87.11787 -0.00004
49 Torsion 1 2 4 13 154.47333 -0.00002
50 Torsion 1 2 4 14 37.23887 0.00003
51 Torsion 2 4 5 6 58.17908 -0.00003
52 Torsion 2 4 5 15 -62.77601 0.00000
53 Torsion 2 4 5 16 -178.79951 0.00004
54 Torsion 3 2 1 12 -175.26483 -0.00005
55 Torsion 3 2 4 5 91.76849 -0.00001
56 Torsion 3 2 4 13 -26.64031 0.00001
57 Torsion 3 2 4 14 -143.87478 0.00005
58 Torsion 4 2 1 12 3.64000 -0.00002
59 Torsion 4 5 6 7 -60.98731 0.00008
60 Torsion 4 5 6 8 55.62546 0.00011
61 Torsion 4 5 6 11 176.22210 0.00005
62 Torsion 5 6 8 9 -70.70294 0.00000
63 Torsion 5 6 8 10 108.35624 -0.00002
64 Torsion 5 6 11 18 137.49514 -0.00022
65 Torsion 5 6 11 19 17.16845 0.00002
66 Torsion 6 5 4 13 175.71123 -0.00010
67 Torsion 6 5 4 14 -66.06361 -0.00006
68 Torsion 6 8 10 17 4.01232 0.00006
69 Torsion 7 6 5 15 60.81589 -0.00001
70 Torsion 7 6 5 16 175.99147 -0.00000
71 Torsion 7 6 8 9 47.38953 -0.00004
72 Torsion 7 6 8 10 -133.55129 -0.00006
73 Torsion 7 6 11 18 16.52639 -0.00010
74 Torsion 7 6 11 19 -103.80030 0.00015
75 Torsion 8 6 5 15 177.42866 0.00002
76 Torsion 8 6 5 16 -67.39576 0.00003
77 Torsion 8 6 11 18 -100.57961 -0.00010
78 Torsion 8 6 11 19 139.09370 0.00014
79 Torsion 9 8 6 11 167.94366 0.00006
80 Torsion 9 8 10 17 -176.92197 0.00003
81 Torsion 10 8 6 11 -12.99716 0.00004
82 Torsion 11 6 5 15 -61.97470 -0.00004
83 Torsion 11 6 5 16 53.20088 -0.00004
84 Torsion 13 4 5 15 54.75614 -0.00007
85 Torsion 13 4 5 16 -61.26736 -0.00003
86 Torsion 14 4 5 15 172.98130 -0.00002
87 Torsion 14 4 5 16 56.95780 0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.18834E-06
Largest S eigenvalue : 6.18834E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.19D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1474.5
Time prior to 1st pass: 1474.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8347622844 -1.12D+03 2.05D-04 2.41D-03 1480.1
d= 0,ls=0.0,diis 2 -551.8351697451 -4.07D-04 2.77D-05 3.38D-05 1485.7
d= 0,ls=0.0,diis 3 -551.8351721272 -2.38D-06 1.32D-05 3.60D-05 1491.4
d= 0,ls=0.0,diis 4 -551.8351745437 -2.42D-06 4.78D-06 9.51D-06 1497.0
d= 0,ls=0.0,diis 5 -551.8351753249 -7.81D-07 1.95D-06 8.13D-07 1502.6
Total DFT energy = -551.835175324912
One electron energy = -1881.031760224818
Coulomb energy = 832.376244367487
Exchange-Corr. energy = -71.873362829536
Nuclear repulsion energy = 568.693703361955
Numeric. integr. density = 78.000036461268
Total iterative time = 28.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020431D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452874 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138517D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.409063 10 O s 252 0.252527 10 O s
219 0.248231 9 O s 190 0.226924 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099619D+00
MO Center= -1.7D+00, 8.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.401148 1 O s 64 0.261037 3 O s
10 0.244750 1 O s 35 0.230091 2 C s
68 0.156921 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056475D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.414319 9 O s 248 -0.304855 10 O s
223 0.300424 9 O s 252 -0.194257 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018890D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402488 3 O s 6 -0.331226 1 O s
68 0.278232 3 O s 10 -0.211085 1 O s
Vector 15 Occ=2.000000D+00 E=-9.483920D-01
MO Center= 2.2D+00, -1.5D-02, -1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433009 11 N s 151 0.224723 6 C s
281 0.222776 11 N s 273 -0.150494 11 N s
Vector 16 Occ=2.000000D+00 E=-8.255142D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313930 5 C s 93 0.264016 4 C s
277 -0.175494 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434077D-01
MO Center= 3.7D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294450 6 C s 93 -0.264483 4 C s
277 -0.163087 11 N s 190 0.155500 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735454D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297697 5 C s 190 -0.189458 8 C s
93 -0.174582 4 C s 35 -0.156993 2 C s
Vector 19 Occ=2.000000D+00 E=-6.367563D-01
MO Center= 9.6D-01, -1.6D+00, -6.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.267805 10 O px 190 -0.197666 8 C s
245 0.183173 10 O px 253 0.175467 10 O px
Vector 20 Occ=2.000000D+00 E=-6.114274D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288631 1 O py 35 0.241483 2 C s
4 0.197275 1 O py 12 0.184308 1 O py
Vector 21 Occ=2.000000D+00 E=-5.650897D-01
MO Center= 7.9D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.158433 8 C s
Vector 22 Occ=2.000000D+00 E=-5.517167D-01
MO Center= 1.5D+00, 1.5D-01, -7.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.171203 11 N pz 362 0.169175 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287234D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205288 11 N px 152 0.188705 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128671D-01
MO Center= -3.7D-01, 4.2D-01, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.174084 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998687D-01
MO Center= 1.2D-01, -4.3D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.187363 9 O px
Vector 26 Occ=2.000000D+00 E=-4.780326D-01
MO Center= 2.8D-01, -1.0D+00, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192411 8 C px 223 0.182287 9 O s
220 -0.169357 9 O px 251 0.156451 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.630422D-01
MO Center= -4.7D-01, -9.3D-02, -6.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.242104 4 C s 159 -0.185134 6 C s
9 -0.153982 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572006D-01
MO Center= -7.9D-01, 1.0D+00, 5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.160571 2 C px 68 0.161124 3 O s
Vector 29 Occ=2.000000D+00 E=-4.465310D-01
MO Center= -5.9D-01, 9.1D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.182253 3 O s 66 0.169749 3 O py
250 0.150719 10 O py
Vector 30 Occ=2.000000D+00 E=-4.234337D-01
MO Center= -4.8D-02, -1.1D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.146929 5 C pz
Vector 31 Occ=2.000000D+00 E=-4.087914D-01
MO Center= -2.3D-01, 5.7D-02, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.220455 6 C s 198 -0.202461 8 C s
130 0.198736 5 C s 250 0.175824 10 O py
Vector 32 Occ=2.000000D+00 E=-3.976927D-01
MO Center= -9.1D-02, 4.5D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.171868 8 C s
Vector 33 Occ=2.000000D+00 E=-3.876701D-01
MO Center= -1.1D-01, 4.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.189062 5 C px 94 0.175718 4 C px
Vector 34 Occ=2.000000D+00 E=-3.642747D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243791 1 O pz 13 0.194915 1 O pz
5 0.169044 1 O pz 10 0.164803 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513768D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.336170 4 C s 159 -0.315846 6 C s
222 -0.261580 9 O pz 251 0.246382 10 O pz
226 -0.231360 9 O pz 255 0.225917 10 O pz
130 -0.194360 5 C s 218 -0.178697 9 O pz
247 0.167979 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.349974D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.199741 11 N pz 279 0.192457 11 N py
221 0.189580 9 O py 283 0.190509 11 N py
284 0.188629 11 N pz 225 0.177049 9 O py
281 -0.161458 11 N s
Vector 37 Occ=2.000000D+00 E=-3.201248D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280970 3 O px 7 0.264472 1 O px
11 0.254092 1 O px 69 -0.242900 3 O px
61 -0.192101 3 O px 3 0.181407 1 O px
Vector 38 Occ=2.000000D+00 E=-2.990022D-01
MO Center= 6.1D-01, -8.4D-01, -9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253707 9 O py 225 0.241012 9 O py
217 0.176164 9 O py 279 -0.161362 11 N py
283 -0.154537 11 N py
Vector 39 Occ=2.000000D+00 E=-2.762632D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.436841 4 C s 67 -0.346845 3 O pz
71 -0.315794 3 O pz 159 -0.258711 6 C s
63 -0.240196 3 O pz 43 -0.190538 2 C s
Vector 40 Occ=0.000000D+00 E=-3.785623D-02
MO Center= 2.3D+00, 2.4D-01, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.395079 6 C s 130 1.166768 5 C s
43 1.115071 2 C s 364 -0.762799 18 H s
160 0.704012 6 C px 334 -0.635988 15 H s
178 -0.598180 7 H s 374 -0.596482 19 H s
155 0.488262 6 C s 281 0.463755 11 N s
Vector 41 Occ=0.000000D+00 E=-3.275816D-02
MO Center= 1.2D+00, -1.0D+00, -2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.591217 6 C s 374 -0.524409 19 H s
364 -0.498113 18 H s 130 0.456272 5 C s
160 0.383461 6 C px 197 -0.373652 8 C pz
281 0.365796 11 N s 162 -0.363173 6 C pz
178 0.361960 7 H s 344 -0.334206 16 H s
Vector 42 Occ=0.000000D+00 E=-1.459441D-02
MO Center= 1.1D-01, 9.8D-01, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.846150 4 C s 344 -1.628034 16 H s
198 1.311252 8 C s 314 -1.105758 13 H s
159 -1.034289 6 C s 178 0.838171 7 H s
364 0.797160 18 H s 133 -0.775110 5 C pz
161 0.561990 6 C py 162 -0.432295 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.324983D-04
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.153441 8 C s 374 1.664021 19 H s
178 -1.551435 7 H s 130 -1.185676 5 C s
334 1.136365 15 H s 324 -1.078771 14 H s
162 0.929223 6 C pz 161 0.863544 6 C py
133 -0.845282 5 C pz 200 0.748452 8 C py
Vector 44 Occ=0.000000D+00 E= 5.995372D-03
MO Center= -1.3D+00, 1.3D+00, -5.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.852729 4 C s 198 2.499760 8 C s
178 -1.388421 7 H s 314 -1.368249 13 H s
159 -1.321365 6 C s 131 1.185717 5 C px
43 1.141037 2 C s 334 -0.903300 15 H s
162 0.845668 6 C pz 200 0.813559 8 C py
Vector 45 Occ=0.000000D+00 E= 6.693422D-03
MO Center= 1.7D+00, -2.9D-01, -8.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.093020 8 C s 354 -1.965349 17 H s
130 -1.680120 5 C s 159 -1.611432 6 C s
178 1.346559 7 H s 344 -1.225076 16 H s
334 1.131261 15 H s 161 1.091023 6 C py
314 1.087816 13 H s 199 0.938894 8 C px
Vector 46 Occ=0.000000D+00 E= 2.717598D-02
MO Center= 1.1D+00, 4.8D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.357694 4 C s 159 -3.487634 6 C s
160 2.583120 6 C px 364 -2.229646 18 H s
178 2.110338 7 H s 314 -1.851509 13 H s
334 1.806983 15 H s 132 -1.670866 5 C py
43 -1.578886 2 C s 131 1.241584 5 C px
Vector 47 Occ=0.000000D+00 E= 3.198759D-02
MO Center= -3.4D-01, 3.8D-01, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.801027 6 C s 101 6.449785 4 C s
130 -4.168506 5 C s 324 -3.681244 14 H s
344 2.922645 16 H s 103 -2.869102 4 C py
314 2.840310 13 H s 198 2.781828 8 C s
374 -2.203163 19 H s 131 1.842771 5 C px
Vector 48 Occ=0.000000D+00 E= 3.402201D-02
MO Center= 8.6D-01, 4.0D-01, -1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.094605 16 H s 198 3.847311 8 C s
314 -3.130656 13 H s 334 -2.673440 15 H s
130 -2.657900 5 C s 43 2.372509 2 C s
178 2.346916 7 H s 133 2.303295 5 C pz
354 -2.197990 17 H s 101 -2.185162 4 C s
Vector 49 Occ=0.000000D+00 E= 4.410828D-02
MO Center= 2.4D-01, -7.4D-02, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.067566 2 C s 101 -5.894910 4 C s
198 5.915797 8 C s 130 -4.539112 5 C s
334 3.841480 15 H s 324 3.263177 14 H s
161 3.211669 6 C py 103 2.696438 4 C py
304 -2.366660 12 H s 314 -2.302592 13 H s
Vector 50 Occ=0.000000D+00 E= 5.234379D-02
MO Center= 2.3D-01, -7.3D-02, -1.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.888154 2 C s 131 3.798147 5 C px
334 3.645569 15 H s 178 -3.521852 7 H s
132 -3.201543 5 C py 324 3.089981 14 H s
162 2.720717 6 C pz 103 2.672979 4 C py
102 2.446040 4 C px 160 -2.273965 6 C px
Vector 51 Occ=0.000000D+00 E= 6.108718D-02
MO Center= 4.3D-01, 6.0D-01, 2.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.131528 2 C s 285 -4.440425 11 N s
160 3.532410 6 C px 101 -3.210405 4 C s
159 3.220670 6 C s 314 2.964727 13 H s
364 -2.748978 18 H s 344 -2.597491 16 H s
130 2.492240 5 C s 131 2.478806 5 C px
Vector 52 Occ=0.000000D+00 E= 7.351444D-02
MO Center= 9.7D-01, 1.9D-01, 1.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.702929 11 N s 178 4.798846 7 H s
101 -4.585526 4 C s 160 -4.249886 6 C px
374 3.056995 19 H s 130 -3.006870 5 C s
131 -2.904952 5 C px 198 -2.443816 8 C s
162 -2.429170 6 C pz 200 -1.796601 8 C py
Vector 53 Occ=0.000000D+00 E= 8.252423D-02
MO Center= -9.1D-01, 6.4D-01, 3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.365320 4 C s 43 -10.116219 2 C s
45 3.195440 2 C py 159 -3.006897 6 C s
104 2.919900 4 C pz 46 2.873731 2 C pz
103 -2.660262 4 C py 160 -2.662534 6 C px
200 -2.644372 8 C py 324 -2.509552 14 H s
Vector 54 Occ=0.000000D+00 E= 8.512203D-02
MO Center= 1.7D-01, -3.1D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.535632 4 C s 159 -8.266368 6 C s
160 -5.646623 6 C px 43 -4.222948 2 C s
131 3.646926 5 C px 130 -3.534942 5 C s
285 3.500624 11 N s 324 3.444531 14 H s
314 -3.074112 13 H s 178 2.180626 7 H s
Vector 55 Occ=0.000000D+00 E= 8.764163D-02
MO Center= 7.0D-02, 4.1D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.160132 8 C s 43 6.366160 2 C s
161 5.281776 6 C py 104 -4.883524 4 C pz
130 -3.966483 5 C s 101 -2.805111 4 C s
324 -2.627166 14 H s 199 2.330553 8 C px
159 -2.217004 6 C s 200 2.186053 8 C py
Vector 56 Occ=0.000000D+00 E= 9.258605D-02
MO Center= 3.6D-01, -7.5D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.315791 8 C s 159 -7.535423 6 C s
130 -6.650736 5 C s 200 4.471780 8 C py
43 4.178148 2 C s 101 3.963964 4 C s
102 2.062034 4 C px 201 1.810529 8 C pz
160 1.684162 6 C px 227 -1.637581 9 O s
Vector 57 Occ=0.000000D+00 E= 9.855719D-02
MO Center= -3.9D-01, 6.9D-01, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.267690 8 C s 43 8.421970 2 C s
101 -8.027455 4 C s 130 -5.543415 5 C s
161 5.262154 6 C py 46 -3.639338 2 C pz
200 2.629437 8 C py 314 -2.264977 13 H s
131 -2.169245 5 C px 227 -1.852427 9 O s
Vector 58 Occ=0.000000D+00 E= 1.026273D-01
MO Center= 1.1D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.187324 4 C s 131 5.544400 5 C px
159 -5.026615 6 C s 198 4.562315 8 C s
334 -4.576790 15 H s 344 -3.755782 16 H s
43 3.491388 2 C s 314 -2.727641 13 H s
103 2.443292 4 C py 178 1.886542 7 H s
Vector 59 Occ=0.000000D+00 E= 1.056816D-01
MO Center= 1.7D-01, -4.4D-01, -6.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.243720 4 C s 159 -14.783696 6 C s
198 12.229971 8 C s 130 -10.328513 5 C s
162 7.561685 6 C pz 160 -6.152195 6 C px
285 5.266253 11 N s 131 4.950720 5 C px
43 -4.704849 2 C s 178 -4.694267 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102379D-01
MO Center= 8.2D-01, 5.4D-02, 9.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.184264 6 C s 101 -11.967206 4 C s
130 9.249454 5 C s 43 9.181999 2 C s
178 -7.664789 7 H s 198 -4.983259 8 C s
162 3.950867 6 C pz 131 -3.285233 5 C px
102 -2.530820 4 C px 200 -2.344232 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178044D-01
MO Center= 6.6D-01, -4.8D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.637865 8 C s 43 -11.076046 2 C s
161 7.478782 6 C py 159 -6.503942 6 C s
101 6.078417 4 C s 104 5.737876 4 C pz
131 -5.355788 5 C px 130 -5.081999 5 C s
133 -4.766037 5 C pz 178 4.272912 7 H s
Vector 62 Occ=0.000000D+00 E= 1.288050D-01
MO Center= -2.3D-01, 1.2D+00, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.208833 4 C s 178 -7.386973 7 H s
334 6.600553 15 H s 162 6.485213 6 C pz
132 -6.260639 5 C py 198 -5.465315 8 C s
344 -5.180479 16 H s 133 -4.951207 5 C pz
131 4.111806 5 C px 44 2.965791 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302943D-01
MO Center= 5.9D-02, 5.3D-01, -6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.229543 8 C s 159 -16.587408 6 C s
130 -14.508014 5 C s 101 9.478240 4 C s
161 7.742550 6 C py 103 -6.185190 4 C py
314 5.997049 13 H s 200 5.741567 8 C py
334 -5.117617 15 H s 132 4.621789 5 C py
Vector 64 Occ=0.000000D+00 E= 1.336335D-01
MO Center= 3.3D-01, 3.4D-01, 3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.246471 6 C s 131 -7.821092 5 C px
43 -7.517891 2 C s 102 -6.483182 4 C px
130 6.276199 5 C s 101 -6.119136 4 C s
285 -5.852413 11 N s 160 5.704198 6 C px
46 5.199610 2 C pz 103 4.622935 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376095D-01
MO Center= 5.6D-01, 2.7D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.011388 4 C s 162 5.136034 6 C pz
344 -4.053866 16 H s 324 -4.029025 14 H s
160 3.958129 6 C px 178 -3.507498 7 H s
133 -3.354442 5 C pz 354 3.101215 17 H s
103 -3.029815 4 C py 199 -3.034451 8 C px
Vector 66 Occ=0.000000D+00 E= 1.414578D-01
MO Center= -7.1D-01, 4.9D-02, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.624978 8 C s 324 10.609551 14 H s
161 9.539903 6 C py 133 -6.856901 5 C pz
130 -6.414084 5 C s 199 5.169044 8 C px
43 -5.027736 2 C s 103 4.960105 4 C py
178 -4.903842 7 H s 344 -4.845835 16 H s
Vector 67 Occ=0.000000D+00 E= 1.442361D-01
MO Center= 2.5D-01, 6.6D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.562467 4 C s 159 -15.601978 6 C s
130 -9.974570 5 C s 198 9.157895 8 C s
160 4.705978 6 C px 344 4.441678 16 H s
314 -4.008641 13 H s 102 2.398143 4 C px
199 2.198234 8 C px 162 2.077904 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486674D-01
MO Center= 3.0D-01, -1.2D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.380583 4 C s 43 -22.400513 2 C s
46 6.842188 2 C pz 104 6.491088 4 C pz
159 -5.854319 6 C s 130 5.318042 5 C s
314 3.676979 13 H s 198 -3.433034 8 C s
324 -3.065657 14 H s 44 -3.049273 2 C px
Vector 69 Occ=0.000000D+00 E= 1.519329D-01
MO Center= 9.8D-01, -7.5D-02, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.753911 5 C s 198 -10.197586 8 C s
43 -8.327442 2 C s 159 8.341216 6 C s
285 -5.043956 11 N s 160 4.147821 6 C px
101 3.649073 4 C s 131 -3.289929 5 C px
200 -2.894905 8 C py 161 -2.811093 6 C py
Vector 70 Occ=0.000000D+00 E= 1.580423D-01
MO Center= -3.0D-01, 6.5D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.702849 2 C s 130 -8.307441 5 C s
132 -7.820551 5 C py 102 7.729127 4 C px
334 7.513343 15 H s 304 -5.761788 12 H s
159 -5.631283 6 C s 45 -5.495030 2 C py
324 5.035579 14 H s 101 -4.840112 4 C s
Vector 71 Occ=0.000000D+00 E= 1.595166D-01
MO Center= 8.1D-02, 6.6D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.301491 2 C s 198 -14.976956 8 C s
161 -9.621203 6 C py 102 8.067292 4 C px
103 -6.848776 4 C py 314 6.242424 13 H s
133 5.950265 5 C pz 46 -5.120239 2 C pz
104 -4.626296 4 C pz 160 4.336242 6 C px
Vector 72 Occ=0.000000D+00 E= 1.759036D-01
MO Center= 1.8D+00, 7.5D-03, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -5.965339 7 H s 43 5.690416 2 C s
101 -5.376985 4 C s 159 4.264166 6 C s
364 4.095125 18 H s 288 -3.809594 11 N pz
162 3.500689 6 C pz 104 -3.036817 4 C pz
314 -3.010877 13 H s 131 -2.578401 5 C px
Vector 73 Occ=0.000000D+00 E= 1.813014D-01
MO Center= 8.7D-01, 6.5D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.814111 6 C s 130 17.490285 5 C s
198 -15.017178 8 C s 43 -14.357901 2 C s
101 -12.510232 4 C s 131 -10.426960 5 C px
102 -8.667426 4 C px 178 -4.871874 7 H s
104 4.658558 4 C pz 46 3.734495 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.915409D-01
MO Center= 7.5D-02, 3.9D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.425171 4 C s 159 -28.970406 6 C s
131 17.868418 5 C px 43 -14.241869 2 C s
132 -11.275867 5 C py 102 11.134637 4 C px
285 10.366782 11 N s 130 -9.515525 5 C s
162 9.286839 6 C pz 198 -6.309788 8 C s
Vector 75 Occ=0.000000D+00 E= 1.982086D-01
MO Center= -3.3D-01, 2.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.398144 4 C s 159 -20.334239 6 C s
198 18.607570 8 C s 130 -11.326125 5 C s
131 8.279336 5 C px 43 -7.183651 2 C s
162 6.369451 6 C pz 104 5.696411 4 C pz
178 -5.151228 7 H s 200 4.821866 8 C py
Vector 76 Occ=0.000000D+00 E= 2.052793D-01
MO Center= 1.8D-01, -1.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.011359 4 C s 43 -17.993986 2 C s
198 -16.378425 8 C s 161 -12.196183 6 C py
131 9.089045 5 C px 130 8.994492 5 C s
162 6.756706 6 C pz 133 5.792466 5 C pz
159 -5.035604 6 C s 132 -4.772893 5 C py
Vector 77 Occ=0.000000D+00 E= 2.095424D-01
MO Center= 1.1D+00, -8.3D-02, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.571151 8 C s 101 11.240714 4 C s
43 -7.777575 2 C s 162 7.731135 6 C pz
159 -6.992174 6 C s 161 6.774554 6 C py
285 -6.245573 11 N s 178 -6.169454 7 H s
199 5.376019 8 C px 160 4.725540 6 C px
Vector 78 Occ=0.000000D+00 E= 2.157737D-01
MO Center= -9.0D-02, 4.4D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.879145 4 C s 43 18.153893 2 C s
198 10.660002 8 C s 104 -10.062050 4 C pz
132 8.698464 5 C py 133 8.013642 5 C pz
130 -6.151265 5 C s 334 -5.592773 15 H s
344 4.807920 16 H s 200 4.135369 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242709D-01
MO Center= 1.2D-01, 3.7D-01, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.943409 8 C s 159 -15.829821 6 C s
130 -12.892709 5 C s 101 12.751300 4 C s
161 12.234638 6 C py 285 -6.256473 11 N s
200 5.912509 8 C py 103 5.452810 4 C py
43 -4.304300 2 C s 160 4.208161 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289902D-01
MO Center= -3.4D-01, -5.9D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.275282 4 C s 198 -9.555273 8 C s
161 -8.038008 6 C py 159 -7.468352 6 C s
131 6.564982 5 C px 133 6.239196 5 C pz
102 4.747993 4 C px 178 4.625892 7 H s
162 -4.242726 6 C pz 43 -3.812754 2 C s
Vector 81 Occ=0.000000D+00 E= 2.377477D-01
MO Center= 7.7D-01, -2.0D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.690552 6 C s 198 -13.223112 8 C s
130 12.365192 5 C s 101 -8.997151 4 C s
161 -6.435921 6 C py 126 -4.871425 5 C s
43 4.470111 2 C s 102 -4.472332 4 C px
285 -4.109260 11 N s 103 4.061397 4 C py
Vector 82 Occ=0.000000D+00 E= 2.411607D-01
MO Center= -4.1D-01, 1.0D+00, 6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.471811 2 C s 130 -17.903254 5 C s
159 -13.849110 6 C s 131 13.246747 5 C px
102 10.905261 4 C px 104 -10.376626 4 C pz
46 -9.223394 2 C pz 101 -6.941978 4 C s
198 6.558993 8 C s 44 6.102501 2 C px
Vector 83 Occ=0.000000D+00 E= 2.505713D-01
MO Center= 4.0D-01, -2.3D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.987163 6 C s 101 -14.931956 4 C s
130 11.241604 5 C s 285 -10.772545 11 N s
103 6.629254 4 C py 132 -6.606140 5 C py
198 -6.169212 8 C s 178 -6.095272 7 H s
160 5.754327 6 C px 334 5.515133 15 H s
Vector 84 Occ=0.000000D+00 E= 2.618183D-01
MO Center= 1.4D-01, -4.8D-02, -6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.967688 8 C s 43 -9.973754 2 C s
101 8.556369 4 C s 162 6.943338 6 C pz
178 -6.629455 7 H s 104 5.912041 4 C pz
161 5.087793 6 C py 155 4.453222 6 C s
159 -4.399235 6 C s 126 -3.734224 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710690D-01
MO Center= -7.8D-04, -1.0D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -28.682314 8 C s 159 26.305075 6 C s
101 -23.112928 4 C s 130 19.943891 5 C s
200 -8.255684 8 C py 285 -7.293953 11 N s
43 5.848182 2 C s 126 5.483214 5 C s
161 -4.882834 6 C py 227 4.358007 9 O s
Vector 86 Occ=0.000000D+00 E= 2.732301D-01
MO Center= -6.6D-01, -9.8D-02, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.837404 4 C s 159 -19.924066 6 C s
43 -15.217666 2 C s 131 7.785450 5 C px
130 -7.417087 5 C s 132 -7.357883 5 C py
103 7.016444 4 C py 285 6.451135 11 N s
104 6.231266 4 C pz 324 5.442750 14 H s
Vector 87 Occ=0.000000D+00 E= 2.778267D-01
MO Center= 4.6D-01, -4.8D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.570956 4 C s 159 -18.973241 6 C s
43 -17.407509 2 C s 285 16.214784 11 N s
198 15.932458 8 C s 160 -14.412738 6 C px
130 -12.492997 5 C s 162 12.243359 6 C pz
199 8.790552 8 C px 161 6.813487 6 C py
Vector 88 Occ=0.000000D+00 E= 2.830216D-01
MO Center= 4.6D-01, -1.4D+00, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.195803 4 C s 159 -19.934388 6 C s
198 14.071031 8 C s 130 -11.078467 5 C s
43 -8.033708 2 C s 162 7.049043 6 C pz
200 6.475852 8 C py 161 5.836738 6 C py
131 5.631590 5 C px 132 -4.080913 5 C py
Vector 89 Occ=0.000000D+00 E= 2.861325D-01
MO Center= -5.0D-02, 1.9D-01, 6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.149967 8 C s 130 -8.183723 5 C s
159 -7.713462 6 C s 161 6.120117 6 C py
103 -5.826074 4 C py 43 4.870594 2 C s
131 -4.434088 5 C px 126 -4.212829 5 C s
133 -3.748513 5 C pz 285 3.558901 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912357D-01
MO Center= -1.2D+00, 1.5D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.988038 4 C s 159 -16.927171 6 C s
198 15.620140 8 C s 43 -11.410171 2 C s
130 -11.422259 5 C s 160 6.584180 6 C px
161 5.727924 6 C py 200 4.415748 8 C py
285 3.502814 11 N s 303 3.457252 12 H s
Vector 91 Occ=0.000000D+00 E= 2.983261D-01
MO Center= -1.4D-01, -1.2D+00, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.349568 4 C s 159 -8.213202 6 C s
285 7.194342 11 N s 162 7.010279 6 C pz
130 -5.437928 5 C s 303 -3.871126 12 H s
14 3.331560 1 O s 201 -3.283167 8 C pz
199 -3.239204 8 C px 178 -3.103078 7 H s
Vector 92 Occ=0.000000D+00 E= 3.040324D-01
MO Center= -9.7D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.177538 4 C s 43 -29.508808 2 C s
159 -20.715528 6 C s 198 9.570319 8 C s
104 8.373438 4 C pz 46 6.964311 2 C pz
103 -6.140456 4 C py 162 6.122548 6 C pz
324 -5.092275 14 H s 45 4.854793 2 C py
Vector 93 Occ=0.000000D+00 E= 3.142104D-01
MO Center= -5.0D-01, 2.4D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.956848 8 C s 101 15.062438 4 C s
43 -12.241552 2 C s 159 -11.666898 6 C s
160 -9.227094 6 C px 161 8.348597 6 C py
162 7.958422 6 C pz 130 -7.375362 5 C s
103 5.207998 4 C py 39 4.768005 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165681D-01
MO Center= -7.8D-01, -5.0D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.319567 4 C s 159 -8.438496 6 C s
162 7.332503 6 C pz 102 6.833106 4 C px
131 5.721767 5 C px 103 -5.060014 4 C py
201 -4.661344 8 C pz 314 4.368617 13 H s
161 -3.683804 6 C py 285 -3.497970 11 N s
Vector 95 Occ=0.000000D+00 E= 3.216010D-01
MO Center= -8.0D-01, -2.1D-01, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.891590 8 C s 101 14.169344 4 C s
159 -12.339562 6 C s 160 10.236090 6 C px
130 -8.441139 5 C s 285 -6.816990 11 N s
161 6.034759 6 C py 256 -5.571642 10 O s
103 3.996679 4 C py 353 3.339842 17 H s
Vector 96 Occ=0.000000D+00 E= 3.327724D-01
MO Center= -1.3D+00, 8.7D-01, 9.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.654218 4 C s 159 -10.276915 6 C s
178 7.075439 7 H s 162 -5.455706 6 C pz
198 4.471719 8 C s 102 4.414215 4 C px
46 -4.155063 2 C pz 160 4.086690 6 C px
285 -3.491411 11 N s 334 -3.389875 15 H s
Vector 97 Occ=0.000000D+00 E= 3.408272D-01
MO Center= -4.4D-01, 5.5D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.792432 11 N s 43 16.153220 2 C s
130 -10.316740 5 C s 160 -9.211759 6 C px
131 7.144475 5 C px 159 -6.777965 6 C s
303 5.608038 12 H s 104 -5.148448 4 C pz
102 4.923324 4 C px 72 -4.615861 3 O s
Vector 98 Occ=0.000000D+00 E= 3.550571D-01
MO Center= -3.5D-01, 6.6D-01, 7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.266348 2 C s 130 -7.570697 5 C s
72 -6.246609 3 O s 159 -5.386872 6 C s
131 4.466633 5 C px 102 4.319331 4 C px
101 -4.230622 4 C s 324 3.969139 14 H s
162 3.945782 6 C pz 103 3.541287 4 C py
Vector 99 Occ=0.000000D+00 E= 3.620258D-01
MO Center= -2.9D-02, 3.0D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.393762 5 C s 43 -23.143324 2 C s
198 -22.081229 8 C s 159 21.550265 6 C s
101 19.065099 4 C s 178 -7.439577 7 H s
132 -7.162026 5 C py 46 7.087644 2 C pz
161 -6.834046 6 C py 177 -6.367177 7 H s
Vector 100 Occ=0.000000D+00 E= 3.667262D-01
MO Center= 1.1D-01, -2.5D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.085146 4 C s 159 -13.028229 6 C s
198 -9.558604 8 C s 285 7.972813 11 N s
256 7.321127 10 O s 43 -6.949965 2 C s
131 6.883169 5 C px 102 6.159875 4 C px
132 -4.892531 5 C py 103 -4.455415 4 C py
Vector 101 Occ=0.000000D+00 E= 3.810750D-01
MO Center= -7.3D-01, 6.9D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.622387 8 C s 130 10.891179 5 C s
159 10.622790 6 C s 43 8.759995 2 C s
161 -8.207514 6 C py 162 -7.455523 6 C pz
103 -6.916844 4 C py 14 -6.796630 1 O s
132 5.967229 5 C py 133 5.217137 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.861102D-01
MO Center= 2.5D-01, -7.0D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.414459 4 C s 159 -21.785952 6 C s
198 -15.934330 8 C s 256 15.249725 10 O s
285 12.293196 11 N s 131 10.907728 5 C px
102 8.848461 4 C px 130 -8.599394 5 C s
162 7.909723 6 C pz 353 -7.589742 17 H s
Vector 103 Occ=0.000000D+00 E= 3.920291D-01
MO Center= -8.8D-02, -2.9D-01, 5.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.710718 4 C s 43 -16.669566 2 C s
159 -14.162231 6 C s 198 -10.731129 8 C s
14 7.746901 1 O s 131 7.121268 5 C px
285 6.918593 11 N s 303 -6.186390 12 H s
39 -6.024996 2 C s 133 6.012020 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.955151D-01
MO Center= -5.9D-01, -4.1D-02, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.146426 4 C s 159 -23.217596 6 C s
285 13.675243 11 N s 131 13.333131 5 C px
102 11.938154 4 C px 14 -11.141166 1 O s
43 10.375203 2 C s 130 -10.146662 5 C s
198 -9.734257 8 C s 132 -6.702950 5 C py
Vector 105 Occ=0.000000D+00 E= 4.146919D-01
MO Center= -4.4D-02, -3.9D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.307571 2 C s 285 -13.418204 11 N s
101 -12.416719 4 C s 14 -10.334767 1 O s
160 8.447585 6 C px 256 5.778673 10 O s
303 5.746975 12 H s 199 -5.550583 8 C px
46 -4.448463 2 C pz 104 -4.016196 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.288150D-01
MO Center= -2.9D-01, 3.1D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.424865 2 C s 130 -9.741831 5 C s
159 -9.453098 6 C s 103 7.809123 4 C py
131 6.236326 5 C px 39 6.117609 2 C s
314 -5.518068 13 H s 227 5.177845 9 O s
162 5.018243 6 C pz 14 -4.983753 1 O s
Vector 107 Occ=0.000000D+00 E= 4.404154D-01
MO Center= -7.0D-02, 3.5D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -26.126299 8 C s 159 24.071383 6 C s
101 -19.693129 4 C s 130 17.743721 5 C s
97 -9.957342 4 C s 131 -7.499900 5 C px
200 -6.352224 8 C py 161 -5.496167 6 C py
227 5.148329 9 O s 39 4.190978 2 C s
Vector 108 Occ=0.000000D+00 E= 4.485711D-01
MO Center= 5.3D-01, 2.7D-01, -5.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.478520 8 C s 132 6.988785 5 C py
126 6.190934 5 C s 101 -6.099512 4 C s
194 6.032464 8 C s 200 5.931206 8 C py
227 -5.772080 9 O s 285 -5.719046 11 N s
161 5.680255 6 C py 256 -5.479318 10 O s
Vector 109 Occ=0.000000D+00 E= 4.553559D-01
MO Center= -5.1D-01, 6.6D-01, 2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.175617 3 O s 159 6.642927 6 C s
43 -6.312911 2 C s 155 5.969500 6 C s
101 -5.917564 4 C s 39 -4.712148 2 C s
162 4.714253 6 C pz 103 4.681733 4 C py
130 3.986164 5 C s 133 -3.752882 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.697861D-01
MO Center= -7.4D-02, 8.6D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.495562 6 C s 43 7.456118 2 C s
194 -6.448210 8 C s 133 -4.917803 5 C pz
39 4.593638 2 C s 227 4.198943 9 O s
14 -4.091797 1 O s 162 4.019076 6 C pz
72 -3.923448 3 O s 103 -3.818658 4 C py
Vector 111 Occ=0.000000D+00 E= 4.785425D-01
MO Center= -7.3D-01, 2.2D-01, -2.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.726588 2 C s 198 10.997350 8 C s
227 -7.997979 9 O s 14 -7.733748 1 O s
39 7.623268 2 C s 159 -6.564041 6 C s
155 6.255816 6 C s 97 6.106555 4 C s
130 -5.459609 5 C s 72 -4.624325 3 O s
Vector 112 Occ=0.000000D+00 E= 4.820086D-01
MO Center= 2.5D-01, 1.8D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.161824 4 C s 43 -13.581869 2 C s
159 -8.965057 6 C s 133 7.748001 5 C pz
161 -5.301486 6 C py 344 5.111708 16 H s
126 -4.938651 5 C s 198 -4.757330 8 C s
103 -4.695817 4 C py 39 -4.480771 2 C s
Vector 113 Occ=0.000000D+00 E= 4.994794D-01
MO Center= 6.0D-06, -9.6D-02, -5.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.297552 8 C s 130 -13.761190 5 C s
159 -11.628646 6 C s 227 -8.454476 9 O s
194 8.275912 8 C s 161 8.137815 6 C py
43 5.813458 2 C s 200 5.569378 8 C py
285 5.202100 11 N s 256 -4.962077 10 O s
Vector 114 Occ=0.000000D+00 E= 5.208870D-01
MO Center= 1.8D+00, 9.7D-02, -2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.589578 5 C s 43 8.483162 2 C s
194 7.529766 8 C s 155 -6.088122 6 C s
198 5.517365 8 C s 256 -5.103812 10 O s
373 -5.025775 19 H s 130 -4.111132 5 C s
39 3.517428 2 C s 14 -3.491028 1 O s
center of mass
--------------
x = -0.13019977 y = -0.01722872 z = 0.08138634
moments of inertia (a.u.)
------------------
1492.913263905861 547.896834259111 440.400890101142
547.896834259111 1569.796860195231 -311.746891833217
440.400890101142 -311.746891833217 2266.602460766957
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.243105 3.043718 3.043718 -3.844331
1 0 1 0 0.147566 -0.856349 -0.856349 1.860263
1 0 0 1 -1.053131 -1.797535 -1.797535 2.541938
2 2 0 0 -41.123889 -342.065979 -342.065979 643.008069
2 1 1 0 4.266660 140.967322 140.967322 -277.667985
2 1 0 1 5.929382 114.384650 114.384650 -222.839918
2 0 2 0 -54.479371 -312.408596 -312.408596 570.337820
2 0 1 1 -6.589443 -77.312252 -77.312252 148.035060
2 0 0 2 -46.936710 -132.382557 -132.382557 217.828404
Line search:
step= 1.00 grad=-2.2D-05 hess= 1.0D-05 energy= -551.835175 mode=accept
new step= 1.00 predicted energy= -551.835175
--------
Step 20
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.78892854 0.12790881 1.46363974
2 C 6.0000 -1.60650628 1.26492194 0.76989927
3 O 8.0000 -1.81131351 2.33966975 1.27153959
4 C 6.0000 -1.10534020 1.10649878 -0.66284492
5 C 6.0000 0.42821128 1.03457090 -0.75524513
6 C 6.0000 1.11914909 -0.10017519 0.02952961
7 H 1.0000 0.90237526 0.02417453 1.09164393
8 C 6.0000 0.54835765 -1.47148616 -0.36880714
9 O 8.0000 -0.56398840 -1.83906052 -0.05423867
10 O 8.0000 1.35923698 -2.21935160 -1.10447598
11 N 7.0000 2.56701740 -0.09119900 -0.23731942
12 H 1.0000 -1.50860550 -0.65147668 0.93808918
13 H 1.0000 -1.43330227 1.99044430 -1.20495239
14 H 1.0000 -1.55833173 0.23292991 -1.12892474
15 H 1.0000 0.84504918 1.97435013 -0.38794118
16 H 1.0000 0.70866876 0.94933792 -1.80788418
17 H 1.0000 2.19780038 -1.70458587 -1.16343046
18 H 1.0000 3.10626471 -0.26610165 0.60049686
19 H 1.0000 2.87334547 0.79441608 -0.61763269
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.6937033620
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.8443308656 1.8602631533 2.5419384261
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.18834E-06
Largest S eigenvalue : 6.18834E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.19D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1502.8
Time prior to 1st pass: 1502.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351753942 -1.12D+03 1.65D-06 8.45D-08 1508.4
d= 0,ls=0.0,diis 2 -551.8351753788 1.54D-08 2.65D-06 2.61D-07 1514.0
Total DFT energy = -551.835175378823
One electron energy = -1881.031806133250
Coulomb energy = 832.376333802159
Exchange-Corr. energy = -71.873406409688
Nuclear repulsion energy = 568.693703361955
Numeric. integr. density = 78.000036461051
Total iterative time = 11.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020427D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452874 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138510D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408974 10 O s 252 0.252473 10 O s
219 0.248363 9 O s 190 0.226933 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099637D+00
MO Center= -1.7D+00, 8.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.401210 1 O s 64 0.260987 3 O s
10 0.244788 1 O s 35 0.230060 2 C s
68 0.156889 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056492D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.414275 9 O s 248 -0.304964 10 O s
223 0.300401 9 O s 252 -0.194326 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018906D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402535 3 O s 6 -0.331179 1 O s
68 0.278260 3 O s 10 -0.211054 1 O s
Vector 15 Occ=2.000000D+00 E=-9.483827D-01
MO Center= 2.2D+00, -1.5D-02, -1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433019 11 N s 151 0.224710 6 C s
281 0.222781 11 N s 273 -0.150498 11 N s
Vector 16 Occ=2.000000D+00 E=-8.254965D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313928 5 C s 93 0.264009 4 C s
277 -0.175483 11 N s
Vector 17 Occ=2.000000D+00 E=-7.433917D-01
MO Center= 3.7D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294448 6 C s 93 -0.264483 4 C s
277 -0.163075 11 N s 190 0.155505 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735316D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297685 5 C s 190 -0.189470 8 C s
93 -0.174566 4 C s 35 -0.157017 2 C s
Vector 19 Occ=2.000000D+00 E=-6.367474D-01
MO Center= 9.6D-01, -1.6D+00, -6.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.267756 10 O px 190 -0.197641 8 C s
245 0.183140 10 O px 253 0.175437 10 O px
Vector 20 Occ=2.000000D+00 E=-6.114439D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288628 1 O py 35 0.241427 2 C s
4 0.197274 1 O py 12 0.184304 1 O py
Vector 21 Occ=2.000000D+00 E=-5.650758D-01
MO Center= 7.9D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.158442 8 C s
Vector 22 Occ=2.000000D+00 E=-5.517101D-01
MO Center= 1.5D+00, 1.5D-01, -7.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.171205 11 N pz 362 0.169179 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287205D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205245 11 N px 152 0.188668 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128566D-01
MO Center= -3.7D-01, 4.2D-01, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.174114 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998743D-01
MO Center= 1.2D-01, -4.3D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.187477 9 O px
Vector 26 Occ=2.000000D+00 E=-4.780424D-01
MO Center= 2.8D-01, -1.0D+00, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192382 8 C px 223 0.182198 9 O s
220 -0.169286 9 O px 251 0.156413 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.630443D-01
MO Center= -4.7D-01, -9.3D-02, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.241925 4 C s 159 -0.184998 6 C s
9 -0.154060 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572034D-01
MO Center= -7.9D-01, 1.0D+00, 5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.160604 2 C px 68 0.161122 3 O s
Vector 29 Occ=2.000000D+00 E=-4.465305D-01
MO Center= -5.9D-01, 9.1D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.182199 3 O s 66 0.169711 3 O py
250 0.150715 10 O py
Vector 30 Occ=2.000000D+00 E=-4.234306D-01
MO Center= -4.8D-02, -1.1D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.146931 5 C pz
Vector 31 Occ=2.000000D+00 E=-4.087873D-01
MO Center= -2.3D-01, 5.7D-02, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.220399 6 C s 198 -0.202372 8 C s
130 0.198680 5 C s 250 0.175830 10 O py
Vector 32 Occ=2.000000D+00 E=-3.976887D-01
MO Center= -9.1D-02, 4.5D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.171927 8 C s
Vector 33 Occ=2.000000D+00 E=-3.876627D-01
MO Center= -1.1D-01, 4.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.189075 5 C px 94 0.175732 4 C px
Vector 34 Occ=2.000000D+00 E=-3.642823D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243720 1 O pz 13 0.194853 1 O pz
5 0.168994 1 O pz 10 0.164733 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513899D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.336187 4 C s 159 -0.315855 6 C s
222 -0.261581 9 O pz 251 0.246416 10 O pz
226 -0.231356 9 O pz 255 0.225948 10 O pz
130 -0.194360 5 C s 218 -0.178699 9 O pz
247 0.168002 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.350037D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.199675 11 N pz 279 0.192379 11 N py
221 0.189700 9 O py 283 0.190432 11 N py
284 0.188565 11 N pz 225 0.177155 9 O py
281 -0.161391 11 N s
Vector 37 Occ=2.000000D+00 E=-3.201472D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.281003 3 O px 7 0.264467 1 O px
11 0.254076 1 O px 69 -0.242925 3 O px
61 -0.192124 3 O px 3 0.181404 1 O px
Vector 38 Occ=2.000000D+00 E=-2.990163D-01
MO Center= 6.1D-01, -8.4D-01, -9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253614 9 O py 225 0.240916 9 O py
217 0.176100 9 O py 279 -0.161450 11 N py
283 -0.154624 11 N py
Vector 39 Occ=2.000000D+00 E=-2.762736D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.436803 4 C s 67 -0.346847 3 O pz
71 -0.315791 3 O pz 159 -0.258685 6 C s
63 -0.240198 3 O pz 43 -0.190515 2 C s
Vector 40 Occ=0.000000D+00 E=-3.785266D-02
MO Center= 2.3D+00, 2.4D-01, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.395164 6 C s 130 1.166825 5 C s
43 1.115136 2 C s 364 -0.762835 18 H s
160 0.704093 6 C px 334 -0.636009 15 H s
178 -0.598205 7 H s 374 -0.596500 19 H s
155 0.488271 6 C s 281 0.463744 11 N s
Vector 41 Occ=0.000000D+00 E=-3.275464D-02
MO Center= 1.2D+00, -1.0D+00, -2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.591260 6 C s 374 -0.524401 19 H s
364 -0.498190 18 H s 130 0.456284 5 C s
160 0.383504 6 C px 197 -0.373666 8 C pz
281 0.365815 11 N s 162 -0.363112 6 C pz
178 0.361882 7 H s 344 -0.334185 16 H s
Vector 42 Occ=0.000000D+00 E=-1.459081D-02
MO Center= 1.0D-01, 9.8D-01, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.846212 4 C s 344 -1.628002 16 H s
198 1.311359 8 C s 314 -1.105803 13 H s
159 -1.034390 6 C s 178 0.838258 7 H s
364 0.797154 18 H s 133 -0.775119 5 C pz
161 0.562039 6 C py 162 -0.432361 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.304103D-04
MO Center= 1.4D+00, 5.0D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.153843 8 C s 374 1.664001 19 H s
178 -1.551736 7 H s 130 -1.185835 5 C s
334 1.136209 15 H s 324 -1.078842 14 H s
162 0.929400 6 C pz 161 0.863630 6 C py
133 -0.845232 5 C pz 200 0.748635 8 C py
Vector 44 Occ=0.000000D+00 E= 5.996895D-03
MO Center= -1.3D+00, 1.3D+00, -5.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.853116 4 C s 198 2.500198 8 C s
178 -1.388012 7 H s 314 -1.368194 13 H s
159 -1.321901 6 C s 131 1.185918 5 C px
43 1.141232 2 C s 334 -0.903337 15 H s
162 0.845497 6 C pz 200 0.813636 8 C py
Vector 45 Occ=0.000000D+00 E= 6.696437D-03
MO Center= 1.7D+00, -2.9D-01, -8.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.093169 8 C s 354 -1.965402 17 H s
130 -1.680301 5 C s 159 -1.611588 6 C s
178 1.346777 7 H s 344 -1.224962 16 H s
334 1.131456 15 H s 161 1.091060 6 C py
314 1.087949 13 H s 199 0.938942 8 C px
Vector 46 Occ=0.000000D+00 E= 2.717821D-02
MO Center= 1.1D+00, 4.8D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.358102 4 C s 159 -3.487515 6 C s
160 2.582864 6 C px 364 -2.229680 18 H s
178 2.110426 7 H s 314 -1.851334 13 H s
334 1.806956 15 H s 132 -1.670822 5 C py
43 -1.579446 2 C s 131 1.241521 5 C px
Vector 47 Occ=0.000000D+00 E= 3.198740D-02
MO Center= -3.4D-01, 3.7D-01, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.800990 6 C s 101 6.448862 4 C s
130 -4.168901 5 C s 324 -3.680824 14 H s
344 2.922425 16 H s 103 -2.868999 4 C py
314 2.840377 13 H s 198 2.782031 8 C s
374 -2.203255 19 H s 131 1.842620 5 C px
Vector 48 Occ=0.000000D+00 E= 3.402510D-02
MO Center= 8.6D-01, 4.0D-01, -1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.094708 16 H s 198 3.847529 8 C s
314 -3.130836 13 H s 334 -2.673410 15 H s
130 -2.658316 5 C s 43 2.372799 2 C s
178 2.347246 7 H s 133 2.303388 5 C pz
354 -2.197932 17 H s 101 -2.184991 4 C s
Vector 49 Occ=0.000000D+00 E= 4.410874D-02
MO Center= 2.4D-01, -7.4D-02, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.067602 2 C s 101 -5.895489 4 C s
198 5.914042 8 C s 130 -4.537884 5 C s
334 3.841729 15 H s 324 3.264223 14 H s
161 3.211095 6 C py 103 2.696940 4 C py
304 -2.366763 12 H s 314 -2.302937 13 H s
Vector 50 Occ=0.000000D+00 E= 5.234411D-02
MO Center= 2.3D-01, -7.3D-02, -1.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.888846 2 C s 131 3.797898 5 C px
334 3.645383 15 H s 178 -3.521672 7 H s
132 -3.201366 5 C py 324 3.089515 14 H s
162 2.720464 6 C pz 103 2.672560 4 C py
102 2.446027 4 C px 160 -2.273353 6 C px
Vector 51 Occ=0.000000D+00 E= 6.108870D-02
MO Center= 4.3D-01, 6.0D-01, 2.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.129879 2 C s 285 -4.440116 11 N s
160 3.531960 6 C px 101 -3.210410 4 C s
159 3.221444 6 C s 314 2.965093 13 H s
364 -2.749379 18 H s 344 -2.597382 16 H s
130 2.493415 5 C s 131 2.478264 5 C px
Vector 52 Occ=0.000000D+00 E= 7.351545D-02
MO Center= 9.7D-01, 1.9D-01, 1.3D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.703378 11 N s 178 4.798958 7 H s
101 -4.586580 4 C s 160 -4.250447 6 C px
374 3.057002 19 H s 130 -3.006286 5 C s
131 -2.905605 5 C px 198 -2.444628 8 C s
162 -2.429534 6 C pz 200 -1.796782 8 C py
Vector 53 Occ=0.000000D+00 E= 8.252437D-02
MO Center= -9.1D-01, 6.4D-01, 3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.367485 4 C s 43 -10.118466 2 C s
45 3.195512 2 C py 159 -3.006778 6 C s
104 2.920400 4 C pz 46 2.874542 2 C pz
103 -2.659669 4 C py 160 -2.663494 6 C px
200 -2.645254 8 C py 324 -2.508181 14 H s
Vector 54 Occ=0.000000D+00 E= 8.512296D-02
MO Center= 1.7D-01, -3.1D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.534067 4 C s 159 -8.265881 6 C s
160 -5.646748 6 C px 43 -4.222398 2 C s
131 3.646791 5 C px 130 -3.535118 5 C s
285 3.500761 11 N s 324 3.445670 14 H s
314 -3.074634 13 H s 178 2.180894 7 H s
Vector 55 Occ=0.000000D+00 E= 8.764394D-02
MO Center= 7.0D-02, 4.1D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.159826 8 C s 43 6.365304 2 C s
161 5.281732 6 C py 104 -4.883459 4 C pz
130 -3.966749 5 C s 101 -2.804444 4 C s
324 -2.626989 14 H s 199 2.331058 8 C px
159 -2.217532 6 C s 200 2.185599 8 C py
Vector 56 Occ=0.000000D+00 E= 9.258835D-02
MO Center= 3.6D-01, -7.5D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.318307 8 C s 159 -7.536836 6 C s
130 -6.651997 5 C s 200 4.472179 8 C py
43 4.179278 2 C s 101 3.964769 4 C s
102 2.062305 4 C px 201 1.810604 8 C pz
160 1.684364 6 C px 227 -1.637737 9 O s
Vector 57 Occ=0.000000D+00 E= 9.855976D-02
MO Center= -3.9D-01, 6.9D-01, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.266227 8 C s 43 8.420874 2 C s
101 -8.031395 4 C s 130 -5.543102 5 C s
161 5.262674 6 C py 46 -3.639768 2 C pz
200 2.628803 8 C py 314 -2.263952 13 H s
131 -2.171345 5 C px 227 -1.852313 9 O s
Vector 58 Occ=0.000000D+00 E= 1.026295D-01
MO Center= 1.1D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.184605 4 C s 131 5.543960 5 C px
159 -5.027624 6 C s 198 4.569134 8 C s
334 -4.576561 15 H s 344 -3.755770 16 H s
43 3.495655 2 C s 314 -2.728575 13 H s
103 2.444165 4 C py 178 1.884511 7 H s
Vector 59 Occ=0.000000D+00 E= 1.056824D-01
MO Center= 1.7D-01, -4.4D-01, -6.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.243695 4 C s 159 -14.784197 6 C s
198 12.229738 8 C s 130 -10.329079 5 C s
162 7.561911 6 C pz 160 -6.152023 6 C px
285 5.266580 11 N s 131 4.950076 5 C px
43 -4.705800 2 C s 178 -4.694177 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102409D-01
MO Center= 8.2D-01, 5.4D-02, 9.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.185807 6 C s 101 -11.969598 4 C s
130 9.249928 5 C s 43 9.181614 2 C s
178 -7.664915 7 H s 198 -4.984375 8 C s
162 3.950492 6 C pz 131 -3.286573 5 C px
102 -2.531338 4 C px 200 -2.344414 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178074D-01
MO Center= 6.6D-01, -4.8D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.638524 8 C s 43 -11.076998 2 C s
161 7.479279 6 C py 159 -6.503902 6 C s
101 6.078124 4 C s 104 5.738464 4 C pz
131 -5.356918 5 C px 130 -5.082090 5 C s
133 -4.765546 5 C pz 178 4.273591 7 H s
Vector 62 Occ=0.000000D+00 E= 1.288073D-01
MO Center= -2.3D-01, 1.2D+00, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.213002 4 C s 178 -7.388218 7 H s
334 6.597960 15 H s 162 6.485652 6 C pz
132 -6.258083 5 C py 198 -5.452501 8 C s
344 -5.177342 16 H s 133 -4.950929 5 C pz
131 4.111712 5 C px 44 2.966340 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302945D-01
MO Center= 5.9D-02, 5.3D-01, -6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.231183 8 C s 159 -16.585739 6 C s
130 -14.508060 5 C s 101 9.473530 4 C s
161 7.742789 6 C py 103 -6.184438 4 C py
314 5.995293 13 H s 200 5.742326 8 C py
334 -5.120033 15 H s 132 4.624294 5 C py
Vector 64 Occ=0.000000D+00 E= 1.336364D-01
MO Center= 3.2D-01, 3.4D-01, 3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.249349 6 C s 131 -7.822065 5 C px
43 -7.520466 2 C s 102 -6.484047 4 C px
130 6.278994 5 C s 101 -6.120751 4 C s
285 -5.853246 11 N s 160 5.704005 6 C px
46 5.200063 2 C pz 103 4.624774 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376118D-01
MO Center= 5.6D-01, 2.7D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.012268 4 C s 162 5.136272 6 C pz
344 -4.054204 16 H s 324 -4.029095 14 H s
160 3.958083 6 C px 178 -3.508375 7 H s
133 -3.354876 5 C pz 354 3.101149 17 H s
103 -3.028946 4 C py 199 -3.034567 8 C px
Vector 66 Occ=0.000000D+00 E= 1.414597D-01
MO Center= -7.1D-01, 4.9D-02, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.627873 8 C s 324 10.609278 14 H s
161 9.540525 6 C py 133 -6.856949 5 C pz
130 -6.416001 5 C s 199 5.169567 8 C px
43 -5.028324 2 C s 103 4.960231 4 C py
178 -4.904379 7 H s 344 -4.844979 16 H s
Vector 67 Occ=0.000000D+00 E= 1.442395D-01
MO Center= 2.5D-01, 6.6D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.561800 4 C s 159 -15.599482 6 C s
130 -9.971681 5 C s 198 9.152374 8 C s
160 4.706716 6 C px 344 4.443439 16 H s
314 -4.008864 13 H s 102 2.397554 4 C px
199 2.196920 8 C px 43 -2.066065 2 C s
Vector 68 Occ=0.000000D+00 E= 1.486698D-01
MO Center= 3.0D-01, -1.2D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.381962 4 C s 43 -22.399393 2 C s
46 6.841574 2 C pz 104 6.491113 4 C pz
159 -5.855648 6 C s 130 5.317369 5 C s
314 3.676657 13 H s 198 -3.434339 8 C s
324 -3.064790 14 H s 44 -3.049192 2 C px
Vector 69 Occ=0.000000D+00 E= 1.519342D-01
MO Center= 9.8D-01, -7.5D-02, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.753033 5 C s 198 -10.197291 8 C s
43 -8.324838 2 C s 159 8.339931 6 C s
285 -5.043992 11 N s 160 4.147660 6 C px
101 3.649032 4 C s 131 -3.289108 5 C px
200 -2.894891 8 C py 161 -2.811813 6 C py
Vector 70 Occ=0.000000D+00 E= 1.580435D-01
MO Center= -3.0D-01, 6.5D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.721173 2 C s 130 -8.306029 5 C s
132 -7.820611 5 C py 102 7.738304 4 C px
334 7.509816 15 H s 304 -5.760339 12 H s
159 -5.631977 6 C s 45 -5.495142 2 C py
324 5.032881 14 H s 160 4.867523 6 C px
Vector 71 Occ=0.000000D+00 E= 1.595225D-01
MO Center= 8.2D-02, 6.6D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.284923 2 C s 198 -14.973664 8 C s
161 -9.621267 6 C py 102 8.059184 4 C px
103 -6.853853 4 C py 314 6.242174 13 H s
133 5.953099 5 C pz 46 -5.117046 2 C pz
104 -4.625942 4 C pz 160 4.330898 6 C px
Vector 72 Occ=0.000000D+00 E= 1.759082D-01
MO Center= 1.8D+00, 7.6D-03, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -5.966505 7 H s 43 5.686319 2 C s
101 -5.379139 4 C s 159 4.268176 6 C s
364 4.095215 18 H s 288 -3.809697 11 N pz
162 3.501193 6 C pz 104 -3.035599 4 C pz
314 -3.011211 13 H s 131 -2.580488 5 C px
Vector 73 Occ=0.000000D+00 E= 1.813080D-01
MO Center= 8.7D-01, 6.5D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.809513 6 C s 130 17.487490 5 C s
198 -15.017259 8 C s 43 -14.355476 2 C s
101 -12.505970 4 C s 131 -10.424761 5 C px
102 -8.665160 4 C px 178 -4.871596 7 H s
104 4.658412 4 C pz 46 3.733716 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.915440D-01
MO Center= 7.5D-02, 3.9D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.430518 4 C s 159 -28.977433 6 C s
131 17.870714 5 C px 43 -14.239480 2 C s
132 -11.276203 5 C py 102 11.136568 4 C px
285 10.366578 11 N s 130 -9.521479 5 C s
162 9.288158 6 C pz 198 -6.301531 8 C s
Vector 75 Occ=0.000000D+00 E= 1.982102D-01
MO Center= -3.4D-01, 2.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.368451 4 C s 159 -20.328270 6 C s
198 18.620298 8 C s 130 -11.332782 5 C s
131 8.271798 5 C px 43 -7.162738 2 C s
162 6.362499 6 C pz 104 5.691114 4 C pz
178 -5.147878 7 H s 200 4.825156 8 C py
Vector 76 Occ=0.000000D+00 E= 2.052807D-01
MO Center= 1.8D-01, -1.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.035638 4 C s 43 -18.010954 2 C s
198 -16.370049 8 C s 161 -12.192458 6 C py
131 9.092715 5 C px 130 8.993526 5 C s
162 6.763651 6 C pz 133 5.787852 5 C pz
159 -5.044955 6 C s 132 -4.777813 5 C py
Vector 77 Occ=0.000000D+00 E= 2.095456D-01
MO Center= 1.1D+00, -8.3D-02, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.573422 8 C s 101 11.237417 4 C s
43 -7.775914 2 C s 162 7.729853 6 C pz
159 -6.992355 6 C s 161 6.776330 6 C py
285 -6.245818 11 N s 178 -6.168720 7 H s
199 5.376078 8 C px 160 4.725664 6 C px
Vector 78 Occ=0.000000D+00 E= 2.157783D-01
MO Center= -9.0D-02, 4.4D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.871601 4 C s 43 18.151702 2 C s
198 10.657122 8 C s 104 -10.061521 4 C pz
132 8.697040 5 C py 133 8.014818 5 C pz
130 -6.150227 5 C s 334 -5.592910 15 H s
344 4.807988 16 H s 200 4.134745 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242754D-01
MO Center= 1.2D-01, 3.7D-01, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.943326 8 C s 159 -15.828711 6 C s
130 -12.891102 5 C s 101 12.752602 4 C s
161 12.235320 6 C py 285 -6.257051 11 N s
200 5.912236 8 C py 103 5.452507 4 C py
43 -4.308829 2 C s 160 4.208374 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289903D-01
MO Center= -3.4D-01, -5.9D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.279023 4 C s 198 -9.554100 8 C s
161 -8.039294 6 C py 159 -7.471632 6 C s
131 6.567879 5 C px 133 6.239567 5 C pz
102 4.749345 4 C px 178 4.624582 7 H s
162 -4.240958 6 C pz 43 -3.810335 2 C s
Vector 81 Occ=0.000000D+00 E= 2.377544D-01
MO Center= 7.7D-01, -2.0D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.684521 6 C s 198 -13.218335 8 C s
130 12.356709 5 C s 101 -9.001681 4 C s
161 -6.435139 6 C py 126 -4.870121 5 C s
43 4.489062 2 C s 102 -4.467750 4 C px
285 -4.108162 11 N s 103 4.062633 4 C py
Vector 82 Occ=0.000000D+00 E= 2.411624D-01
MO Center= -4.1D-01, 1.0D+00, 6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.468324 2 C s 130 -17.906888 5 C s
159 -13.852850 6 C s 131 13.246299 5 C px
102 10.905656 4 C px 104 -10.374939 4 C pz
46 -9.222843 2 C pz 101 -6.939661 4 C s
198 6.565669 8 C s 44 6.101986 2 C px
Vector 83 Occ=0.000000D+00 E= 2.505754D-01
MO Center= 3.9D-01, -2.3D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.988940 6 C s 101 -14.932734 4 C s
130 11.243304 5 C s 285 -10.772362 11 N s
103 6.628227 4 C py 132 -6.605368 5 C py
198 -6.171040 8 C s 178 -6.095062 7 H s
160 5.753785 6 C px 334 5.514873 15 H s
Vector 84 Occ=0.000000D+00 E= 2.618228D-01
MO Center= 1.4D-01, -4.8D-02, -6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.961141 8 C s 43 -9.974972 2 C s
101 8.553520 4 C s 162 6.942615 6 C pz
178 -6.629355 7 H s 104 5.912613 4 C pz
161 5.087513 6 C py 155 4.453643 6 C s
159 -4.393863 6 C s 126 -3.734016 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710704D-01
MO Center= -1.2D-03, -1.0D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -28.681562 8 C s 159 26.304773 6 C s
101 -23.114880 4 C s 130 19.942287 5 C s
200 -8.255477 8 C py 285 -7.290808 11 N s
43 5.849383 2 C s 126 5.484844 5 C s
161 -4.884218 6 C py 227 4.357134 9 O s
Vector 86 Occ=0.000000D+00 E= 2.732284D-01
MO Center= -6.6D-01, -9.9D-02, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.831008 4 C s 159 -19.915045 6 C s
43 -15.215271 2 C s 131 7.785466 5 C px
130 -7.409574 5 C s 132 -7.358439 5 C py
103 7.016410 4 C py 285 6.448732 11 N s
104 6.230113 4 C pz 324 5.442929 14 H s
Vector 87 Occ=0.000000D+00 E= 2.778282D-01
MO Center= 4.6D-01, -4.8D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.577249 4 C s 159 -18.980015 6 C s
43 -17.408321 2 C s 285 16.217044 11 N s
198 15.938057 8 C s 160 -14.412552 6 C px
130 -12.497931 5 C s 162 12.244162 6 C pz
199 8.790770 8 C px 161 6.814407 6 C py
Vector 88 Occ=0.000000D+00 E= 2.830222D-01
MO Center= 4.6D-01, -1.4D+00, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.195746 4 C s 159 -19.925973 6 C s
198 14.058816 8 C s 130 -11.068681 5 C s
43 -8.039374 2 C s 162 7.047050 6 C pz
200 6.474424 8 C py 161 5.830970 6 C py
131 5.635997 5 C px 132 -4.080940 5 C py
Vector 89 Occ=0.000000D+00 E= 2.861362D-01
MO Center= -4.9D-02, 1.9D-01, 6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.161039 8 C s 130 -8.192471 5 C s
159 -7.731147 6 C s 161 6.125169 6 C py
103 -5.825471 4 C py 43 4.861438 2 C s
131 -4.428678 5 C px 126 -4.213480 5 C s
133 -3.750871 5 C pz 285 3.556074 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912335D-01
MO Center= -1.2D+00, 1.5D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.988262 4 C s 159 -16.929298 6 C s
198 15.622843 8 C s 43 -11.408759 2 C s
130 -11.424765 5 C s 160 6.584402 6 C px
161 5.727544 6 C py 200 4.416673 8 C py
285 3.504039 11 N s 303 3.456666 12 H s
Vector 91 Occ=0.000000D+00 E= 2.983271D-01
MO Center= -1.4D-01, -1.2D+00, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.356198 4 C s 159 -8.215810 6 C s
285 7.192479 11 N s 162 7.010561 6 C pz
130 -5.437432 5 C s 303 -3.871002 12 H s
14 3.331267 1 O s 201 -3.282837 8 C pz
199 -3.239660 8 C px 178 -3.103304 7 H s
Vector 92 Occ=0.000000D+00 E= 3.040337D-01
MO Center= -9.7D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.167607 4 C s 43 -29.505676 2 C s
159 -20.710768 6 C s 198 9.570316 8 C s
104 8.371916 4 C pz 46 6.963697 2 C pz
103 -6.140503 4 C py 162 6.119860 6 C pz
324 -5.091872 14 H s 45 4.854867 2 C py
Vector 93 Occ=0.000000D+00 E= 3.142092D-01
MO Center= -5.0D-01, 2.4D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.961532 8 C s 101 15.059682 4 C s
43 -12.244210 2 C s 159 -11.666833 6 C s
160 -9.227232 6 C px 161 8.351460 6 C py
162 7.955493 6 C pz 130 -7.376946 5 C s
103 5.210515 4 C py 39 4.767648 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165659D-01
MO Center= -7.8D-01, -5.0D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.331639 4 C s 159 -8.447661 6 C s
162 7.336811 6 C pz 102 6.833922 4 C px
131 5.724562 5 C px 103 -5.059236 4 C py
201 -4.661657 8 C pz 314 4.367702 13 H s
161 -3.680857 6 C py 285 -3.493818 11 N s
Vector 95 Occ=0.000000D+00 E= 3.215987D-01
MO Center= -8.0D-01, -2.1D-01, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.889641 8 C s 101 14.173896 4 C s
159 -12.341594 6 C s 160 10.236031 6 C px
130 -8.441725 5 C s 285 -6.814050 11 N s
161 6.033838 6 C py 256 -5.570411 10 O s
103 3.996712 4 C py 353 3.338916 17 H s
Vector 96 Occ=0.000000D+00 E= 3.327703D-01
MO Center= -1.3D+00, 8.7D-01, 9.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.662348 4 C s 159 -10.282062 6 C s
178 7.076263 7 H s 162 -5.456174 6 C pz
198 4.474190 8 C s 102 4.415490 4 C px
46 -4.153916 2 C pz 160 4.089688 6 C px
285 -3.492666 11 N s 334 -3.390146 15 H s
Vector 97 Occ=0.000000D+00 E= 3.408281D-01
MO Center= -4.4D-01, 5.5D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.792231 11 N s 43 16.156853 2 C s
130 -10.316844 5 C s 160 -9.212518 6 C px
131 7.143226 5 C px 159 -6.774447 6 C s
303 5.608097 12 H s 104 -5.149602 4 C pz
102 4.922245 4 C px 72 -4.615826 3 O s
Vector 98 Occ=0.000000D+00 E= 3.550596D-01
MO Center= -3.5D-01, 6.6D-01, 7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.264637 2 C s 130 -7.566402 5 C s
72 -6.247428 3 O s 159 -5.381948 6 C s
131 4.465790 5 C px 102 4.317862 4 C px
101 -4.232417 4 C s 324 3.969433 14 H s
162 3.944921 6 C pz 103 3.542359 4 C py
Vector 99 Occ=0.000000D+00 E= 3.620287D-01
MO Center= -2.9D-02, 3.0D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.395272 5 C s 43 -23.143146 2 C s
198 -22.077548 8 C s 159 21.554741 6 C s
101 19.057485 4 C s 178 -7.439195 7 H s
132 -7.159971 5 C py 46 7.087474 2 C pz
161 -6.832664 6 C py 177 -6.367073 7 H s
Vector 100 Occ=0.000000D+00 E= 3.667288D-01
MO Center= 1.1D-01, -2.5D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.086116 4 C s 159 -13.020997 6 C s
198 -9.564001 8 C s 285 7.970522 11 N s
256 7.322511 10 O s 43 -6.954144 2 C s
131 6.882765 5 C px 102 6.158096 4 C px
132 -4.894283 5 C py 103 -4.453012 4 C py
Vector 101 Occ=0.000000D+00 E= 3.810742D-01
MO Center= -7.3D-01, 6.9D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.625879 8 C s 130 10.888913 5 C s
159 10.619903 6 C s 43 8.761566 2 C s
161 -8.207930 6 C py 162 -7.453377 6 C pz
103 -6.917246 4 C py 14 -6.798159 1 O s
132 5.965439 5 C py 133 5.215639 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.861127D-01
MO Center= 2.5D-01, -7.0D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.410157 4 C s 159 -21.786859 6 C s
198 -15.928293 8 C s 256 15.251657 10 O s
285 12.294120 11 N s 131 10.906738 5 C px
102 8.848037 4 C px 130 -8.603354 5 C s
162 7.913381 6 C pz 353 -7.590654 17 H s
Vector 103 Occ=0.000000D+00 E= 3.920308D-01
MO Center= -8.8D-02, -2.9D-01, 5.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.711263 4 C s 43 -16.674888 2 C s
159 -14.158344 6 C s 198 -10.736902 8 C s
14 7.751745 1 O s 131 7.120015 5 C px
285 6.919920 11 N s 303 -6.188948 12 H s
39 -6.025647 2 C s 133 6.011409 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.955140D-01
MO Center= -5.9D-01, -4.1D-02, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.155739 4 C s 159 -23.221029 6 C s
285 13.677240 11 N s 131 13.335365 5 C px
102 11.939312 4 C px 14 -11.140178 1 O s
43 10.371633 2 C s 130 -10.145554 5 C s
198 -9.736897 8 C s 132 -6.703212 5 C py
Vector 105 Occ=0.000000D+00 E= 4.146950D-01
MO Center= -4.4D-02, -3.9D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.309722 2 C s 285 -13.417649 11 N s
101 -12.412184 4 C s 14 -10.334444 1 O s
160 8.447728 6 C px 256 5.779886 10 O s
303 5.746216 12 H s 199 -5.550342 8 C px
46 -4.449091 2 C pz 104 -4.016930 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.288176D-01
MO Center= -2.9D-01, 3.1D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.421377 2 C s 130 -9.737798 5 C s
159 -9.450221 6 C s 103 7.808654 4 C py
131 6.235703 5 C px 39 6.118349 2 C s
314 -5.517613 13 H s 227 5.180295 9 O s
162 5.019246 6 C pz 14 -4.982652 1 O s
Vector 107 Occ=0.000000D+00 E= 4.404205D-01
MO Center= -7.1D-02, 3.5D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -26.131150 8 C s 159 24.071660 6 C s
101 -19.691047 4 C s 130 17.745492 5 C s
97 -9.957486 4 C s 131 -7.499823 5 C px
200 -6.353374 8 C py 161 -5.497944 6 C py
227 5.148528 9 O s 39 4.190973 2 C s
Vector 108 Occ=0.000000D+00 E= 4.485758D-01
MO Center= 5.3D-01, 2.7D-01, -5.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.475889 8 C s 132 6.988625 5 C py
126 6.191575 5 C s 101 -6.098815 4 C s
194 6.033337 8 C s 200 5.930568 8 C py
227 -5.771482 9 O s 285 -5.718107 11 N s
161 5.678879 6 C py 256 -5.478704 10 O s
Vector 109 Occ=0.000000D+00 E= 4.553591D-01
MO Center= -5.1D-01, 6.6D-01, 2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.175769 3 O s 159 6.648825 6 C s
43 -6.313695 2 C s 155 5.968574 6 C s
101 -5.925848 4 C s 39 -4.712433 2 C s
162 4.712899 6 C pz 103 4.682296 4 C py
130 3.988239 5 C s 133 -3.752869 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.697928D-01
MO Center= -7.4D-02, 8.6D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.495947 6 C s 43 7.452952 2 C s
194 -6.448789 8 C s 133 -4.917486 5 C pz
39 4.592250 2 C s 227 4.199338 9 O s
14 -4.090935 1 O s 162 4.020076 6 C pz
72 -3.922352 3 O s 103 -3.818511 4 C py
Vector 111 Occ=0.000000D+00 E= 4.785457D-01
MO Center= -7.3D-01, 2.2D-01, -2.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.734963 2 C s 198 11.003039 8 C s
227 -8.001125 9 O s 14 -7.736081 1 O s
39 7.626640 2 C s 159 -6.558960 6 C s
155 6.254901 6 C s 97 6.104444 4 C s
130 -5.463008 5 C s 72 -4.622762 3 O s
Vector 112 Occ=0.000000D+00 E= 4.820134D-01
MO Center= 2.5D-01, 1.8D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.163499 4 C s 43 -13.574745 2 C s
159 -8.968714 6 C s 133 7.749269 5 C pz
161 -5.300893 6 C py 344 5.111923 16 H s
126 -4.940203 5 C s 198 -4.750802 8 C s
103 -4.694115 4 C py 39 -4.476525 2 C s
Vector 113 Occ=0.000000D+00 E= 4.994844D-01
MO Center= 6.2D-05, -9.6D-02, -5.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.297055 8 C s 130 -13.760720 5 C s
159 -11.628747 6 C s 227 -8.453069 9 O s
194 8.276214 8 C s 161 8.137808 6 C py
43 5.811861 2 C s 200 5.569074 8 C py
285 5.202217 11 N s 256 -4.962469 10 O s
Vector 114 Occ=0.000000D+00 E= 5.208927D-01
MO Center= 1.8D+00, 9.7D-02, -2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.588978 5 C s 43 8.482046 2 C s
194 7.530169 8 C s 155 -6.087343 6 C s
198 5.518667 8 C s 256 -5.103456 10 O s
373 -5.025640 19 H s 130 -4.111192 5 C s
39 3.517956 2 C s 14 -3.490423 1 O s
center of mass
--------------
x = -0.13019977 y = -0.01722872 z = 0.08138634
moments of inertia (a.u.)
------------------
1492.913263905861 547.896834259111 440.400890101142
547.896834259111 1569.796860195231 -311.746891833217
440.400890101142 -311.746891833217 2266.602460766957
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.243577 3.043954 3.043954 -3.844331
1 0 1 0 0.147697 -0.856283 -0.856283 1.860263
1 0 0 1 -1.053498 -1.797718 -1.797718 2.541938
2 2 0 0 -41.124848 -342.066459 -342.066459 643.008069
2 1 1 0 4.265291 140.966638 140.966638 -277.667985
2 1 0 1 5.929881 114.384900 114.384900 -222.839918
2 0 2 0 -54.480573 -312.409196 -312.409196 570.337820
2 0 1 1 -6.589291 -77.312175 -77.312175 148.035060
2 0 0 2 -46.937374 -132.382889 -132.382889 217.828404
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.380585 0.241713 2.765878 0.000006 -0.000069 -0.000003
2 C -3.035857 2.390356 1.454899 0.000051 -0.000093 0.000066
3 O -3.422886 4.421335 2.402861 -0.000095 0.000139 0.000083
4 C -2.088790 2.090980 -1.252595 0.000163 -0.000400 -0.000338
5 C 0.809202 1.955056 -1.427206 -0.000113 -0.000088 -0.000110
6 C 2.114885 -0.189304 0.055803 0.000148 0.000383 -0.000134
7 H 1.705242 0.045683 2.062908 -0.000206 -0.000005 -0.000034
8 C 1.036246 -2.780706 -0.696944 0.000225 -0.000262 0.000094
9 O -1.065784 -3.475320 -0.102496 -0.000487 -0.000160 0.000144
10 O 2.568585 -4.193966 -2.087157 0.000007 0.000081 -0.000109
11 N 4.850959 -0.172341 -0.448469 -0.000025 -0.000443 -0.000101
12 H -2.850851 -1.231112 1.772731 -0.000013 0.000215 0.000050
13 H -2.708549 3.761394 -2.277030 0.000069 0.000133 0.000241
14 H -2.944820 0.440174 -2.133358 -0.000061 0.000053 0.000005
15 H 1.596911 3.730981 -0.733103 0.000073 -0.000066 -0.000086
16 H 1.339190 1.793989 -3.416406 0.000020 0.000119 0.000055
17 H 4.153240 -3.221200 -2.198565 0.000077 0.000063 -0.000035
18 H 5.869989 -0.502859 1.134775 0.000049 0.000274 -0.000006
19 H 5.429836 1.501229 -1.167157 0.000111 0.000125 0.000216
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.05 |
----------------------------------------
| WALL | 0.01 | 11.08 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -551.83517538 -1.2D-05 0.00053 0.00009 0.01348 0.04404 1541.2
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 1.34438 -0.00009
2 Stretch 1 12 0.98093 -0.00020
3 Stretch 2 3 1.20361 0.00017
4 Stretch 2 4 1.52611 0.00023
5 Stretch 4 5 1.53802 -0.00011
6 Stretch 4 13 1.08757 -0.00004
7 Stretch 4 14 1.08883 -0.00002
8 Stretch 5 6 1.54302 -0.00009
9 Stretch 5 15 1.09172 -0.00006
10 Stretch 5 16 1.09269 -0.00006
11 Stretch 6 7 1.09112 0.00001
12 Stretch 6 8 1.53785 0.00028
13 Stretch 6 11 1.47228 0.00012
14 Stretch 8 9 1.21300 0.00053
15 Stretch 8 10 1.32591 0.00005
16 Stretch 10 17 0.98572 0.00010
17 Stretch 11 18 1.01159 -0.00003
18 Stretch 11 19 1.01133 0.00007
19 Bend 1 2 3 121.13425 -0.00004
20 Bend 1 2 4 116.18200 0.00003
21 Bend 2 1 12 110.89968 -0.00008
22 Bend 2 4 5 112.87347 -0.00002
23 Bend 2 4 13 106.53264 -0.00007
24 Bend 2 4 14 110.39733 0.00002
25 Bend 3 2 4 122.67382 0.00001
26 Bend 4 5 6 116.76421 -0.00007
27 Bend 4 5 15 108.67737 0.00002
28 Bend 4 5 16 108.50852 0.00005
29 Bend 5 4 13 107.98364 0.00000
30 Bend 5 4 14 110.58457 0.00004
31 Bend 5 6 7 108.80233 -0.00004
32 Bend 5 6 8 110.96696 0.00006
33 Bend 5 6 11 110.10194 0.00000
34 Bend 6 5 15 106.91598 -0.00001
35 Bend 6 5 16 108.52146 0.00005
36 Bend 6 8 9 122.91565 0.00007
37 Bend 6 8 10 114.81472 -0.00014
38 Bend 6 11 18 111.90461 0.00002
39 Bend 6 11 19 111.80023 -0.00000
40 Bend 7 6 8 106.26150 -0.00002
41 Bend 7 6 11 111.78426 0.00001
42 Bend 8 6 11 108.87458 -0.00001
43 Bend 8 10 17 105.00446 0.00001
44 Bend 9 8 10 122.26139 0.00007
45 Bend 13 4 14 108.25595 0.00003
46 Bend 15 5 16 107.05326 -0.00004
47 Bend 18 11 19 107.54139 -0.00010
48 Torsion 1 2 4 5 -86.89716 -0.00002
49 Torsion 1 2 4 13 154.75835 0.00003
50 Torsion 1 2 4 14 37.43528 0.00003
51 Torsion 2 4 5 6 58.55792 0.00001
52 Torsion 2 4 5 15 -62.40543 0.00005
53 Torsion 2 4 5 16 -178.48450 0.00007
54 Torsion 3 2 1 12 -175.29732 0.00001
55 Torsion 3 2 4 5 91.96738 -0.00001
56 Torsion 3 2 4 13 -26.37711 0.00004
57 Torsion 3 2 4 14 -143.70018 0.00004
58 Torsion 4 2 1 12 3.58605 0.00002
59 Torsion 4 5 6 7 -61.21107 0.00006
60 Torsion 4 5 6 8 55.35646 0.00004
61 Torsion 4 5 6 11 175.96410 0.00007
62 Torsion 5 6 8 9 -71.37692 0.00001
63 Torsion 5 6 8 10 107.60000 -0.00003
64 Torsion 5 6 11 18 139.12954 -0.00010
65 Torsion 5 6 11 19 18.41945 0.00002
66 Torsion 6 5 4 13 176.05170 -0.00009
67 Torsion 6 5 4 14 -65.67187 -0.00003
68 Torsion 6 8 10 17 4.00285 0.00000
69 Torsion 7 6 5 15 60.67767 0.00003
70 Torsion 7 6 5 16 175.83802 0.00001
71 Torsion 7 6 8 9 46.74303 -0.00003
72 Torsion 7 6 8 10 -134.28005 -0.00007
73 Torsion 7 6 11 18 18.07367 -0.00006
74 Torsion 7 6 11 19 -102.63642 0.00006
75 Torsion 8 6 5 15 177.24521 0.00001
76 Torsion 8 6 5 16 -67.59444 -0.00001
77 Torsion 8 6 11 18 -99.01227 -0.00003
78 Torsion 8 6 11 19 140.27763 0.00009
79 Torsion 9 8 6 11 167.29168 -0.00003
80 Torsion 9 8 10 17 -177.01279 -0.00004
81 Torsion 10 8 6 11 -13.73139 -0.00007
82 Torsion 11 6 5 15 -62.14716 0.00004
83 Torsion 11 6 5 16 53.01319 0.00002
84 Torsion 13 4 5 15 55.08835 -0.00005
85 Torsion 13 4 5 16 -60.99071 -0.00003
86 Torsion 14 4 5 15 173.36478 0.00002
87 Torsion 14 4 5 16 57.28571 0.00003
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15682E-06
Largest S eigenvalue : 6.15682E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.16D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1526.1
Time prior to 1st pass: 1526.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8350776191 -1.12D+03 1.60D-04 6.14D-04 1531.7
d= 0,ls=0.0,diis 2 -551.8351781879 -1.01D-04 1.47D-05 1.03D-05 1537.3
d= 0,ls=0.0,diis 3 -551.8351782572 -6.94D-08 7.46D-06 1.69D-05 1542.9
Total DFT energy = -551.835178257248
One electron energy = -1881.021827271089
Coulomb energy = 832.377625169477
Exchange-Corr. energy = -71.875403072955
Nuclear repulsion energy = 568.684426917319
Numeric. integr. density = 78.000037981670
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020425D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452874 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138549D+00
MO Center= 8.2D-01, -1.9D+00, -6.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408043 10 O s 252 0.252051 10 O s
219 0.249523 9 O s 190 0.227055 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099366D+00
MO Center= -1.7D+00, 8.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400347 1 O s 64 0.261885 3 O s
10 0.244379 1 O s 35 0.230268 2 C s
68 0.157493 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056584D+00
MO Center= 2.4D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413422 9 O s 248 -0.306143 10 O s
223 0.299850 9 O s 252 -0.195022 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018712D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.401909 3 O s 6 -0.332132 1 O s
68 0.277862 3 O s 10 -0.211629 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484024D-01
MO Center= 2.2D+00, -1.6D-02, -1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.432945 11 N s 151 0.224757 6 C s
281 0.222954 11 N s 273 -0.150490 11 N s
Vector 16 Occ=2.000000D+00 E=-8.254140D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313999 5 C s 93 0.263872 4 C s
277 -0.175543 11 N s
Vector 17 Occ=2.000000D+00 E=-7.435288D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294644 6 C s 93 -0.264203 4 C s
277 -0.163250 11 N s 190 0.155682 8 C s
Vector 18 Occ=2.000000D+00 E=-6.736053D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297692 5 C s 190 -0.189137 8 C s
93 -0.175111 4 C s 35 -0.157101 2 C s
Vector 19 Occ=2.000000D+00 E=-6.367947D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.268001 10 O px 190 -0.197614 8 C s
245 0.183312 10 O px 253 0.175585 10 O px
Vector 20 Occ=2.000000D+00 E=-6.112337D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288399 1 O py 35 0.241644 2 C s
4 0.197114 1 O py 12 0.184171 1 O py
Vector 21 Occ=2.000000D+00 E=-5.652859D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157180 8 C s
Vector 22 Occ=2.000000D+00 E=-5.517711D-01
MO Center= 1.4D+00, 1.5D-01, -8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.169211 11 N pz 362 0.167176 18 H s
Vector 23 Occ=2.000000D+00 E=-5.286303D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205214 11 N px 152 0.188577 6 C px
Vector 24 Occ=2.000000D+00 E=-5.127154D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172464 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998498D-01
MO Center= 1.2D-01, -4.3D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.187131 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781381D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.191958 8 C px 223 0.182268 9 O s
220 -0.169413 9 O px 251 0.156329 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629471D-01
MO Center= -4.6D-01, -9.5D-02, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.242036 4 C s 159 -0.183868 6 C s
9 -0.153922 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572169D-01
MO Center= -8.0D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163589 3 O s 36 0.159620 2 C px
Vector 29 Occ=2.000000D+00 E=-4.464770D-01
MO Center= -5.9D-01, 9.1D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.181623 3 O s 66 0.168694 3 O py
250 0.150685 10 O py
Vector 30 Occ=2.000000D+00 E=-4.232058D-01
MO Center= -4.7D-02, -1.2D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145992 5 C pz 251 0.132355 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.085567D-01
MO Center= -2.3D-01, 6.3D-02, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.218940 6 C s 198 -0.203954 8 C s
130 0.200613 5 C s 250 0.174776 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977134D-01
MO Center= -9.5D-02, 4.5D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.169859 8 C s
Vector 33 Occ=2.000000D+00 E=-3.877006D-01
MO Center= -1.0D-01, 4.8D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.187842 5 C px 94 0.174465 4 C px
Vector 34 Occ=2.000000D+00 E=-3.640889D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244340 1 O pz 13 0.195455 1 O pz
5 0.169424 1 O pz 10 0.165105 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513715D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.330113 4 C s 159 -0.306769 6 C s
222 -0.262763 9 O pz 251 0.247783 10 O pz
226 -0.232349 9 O pz 255 0.227141 10 O pz
130 -0.191359 5 C s 218 -0.179492 9 O pz
247 0.168933 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351225D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.196371 11 N pz 279 0.195266 11 N py
283 0.193100 11 N py 221 0.190622 9 O py
284 0.185440 11 N pz 225 0.178007 9 O py
281 -0.160300 11 N s
Vector 37 Occ=2.000000D+00 E=-3.199382D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280609 3 O px 7 0.264926 1 O px
11 0.254498 1 O px 69 -0.242610 3 O px
61 -0.191856 3 O px 3 0.181708 1 O px
Vector 38 Occ=2.000000D+00 E=-2.987941D-01
MO Center= 6.2D-01, -8.4D-01, -9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253846 9 O py 225 0.241082 9 O py
217 0.176252 9 O py 279 -0.163667 11 N py
283 -0.157030 11 N py
Vector 39 Occ=2.000000D+00 E=-2.761674D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.439046 4 C s 67 -0.346574 3 O pz
71 -0.315505 3 O pz 159 -0.256850 6 C s
63 -0.240010 3 O pz 43 -0.191544 2 C s
Vector 40 Occ=0.000000D+00 E=-3.799950D-02
MO Center= 2.3D+00, 2.3D-01, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.385187 6 C s 130 1.168716 5 C s
43 1.111006 2 C s 364 -0.759394 18 H s
160 0.696938 6 C px 334 -0.633225 15 H s
178 -0.601780 7 H s 374 -0.588488 19 H s
155 0.487841 6 C s 281 0.460715 11 N s
Vector 41 Occ=0.000000D+00 E=-3.250423D-02
MO Center= 1.2D+00, -9.9D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.614118 6 C s 374 -0.535533 19 H s
364 -0.504937 18 H s 130 0.477791 5 C s
160 0.400943 6 C px 197 -0.374009 8 C pz
162 -0.369689 6 C pz 281 0.368023 11 N s
178 0.364677 7 H s 344 -0.337382 16 H s
Vector 42 Occ=0.000000D+00 E=-1.458410D-02
MO Center= 1.3D-01, 9.8D-01, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.861427 4 C s 344 -1.635756 16 H s
198 1.289122 8 C s 314 -1.102349 13 H s
159 -1.028458 6 C s 178 0.839227 7 H s
364 0.803028 18 H s 133 -0.775529 5 C pz
161 0.554539 6 C py 162 -0.430566 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.354274D-04
MO Center= 1.4D+00, 4.9D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.225064 8 C s 374 1.666945 19 H s
178 -1.565475 7 H s 130 -1.210744 5 C s
334 1.126632 15 H s 324 -1.087488 14 H s
162 0.943916 6 C pz 161 0.899041 6 C py
133 -0.859592 5 C pz 200 0.763463 8 C py
Vector 44 Occ=0.000000D+00 E= 6.072803D-03
MO Center= -1.2D+00, 1.4D+00, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.810753 4 C s 198 2.164979 8 C s
178 -1.484999 7 H s 314 -1.465621 13 H s
131 1.210013 5 C px 43 1.193873 2 C s
159 -1.115176 6 C s 334 -1.018110 15 H s
162 0.883453 6 C pz 200 0.753388 8 C py
Vector 45 Occ=0.000000D+00 E= 6.671789D-03
MO Center= 1.6D+00, -3.4D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.355282 8 C s 354 -1.944605 17 H s
159 -1.799195 6 C s 130 -1.779781 5 C s
344 -1.279494 16 H s 161 1.174147 6 C py
178 1.171312 7 H s 334 1.057557 15 H s
314 0.967715 13 H s 199 0.953208 8 C px
Vector 46 Occ=0.000000D+00 E= 2.720504D-02
MO Center= 1.1D+00, 4.8D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.432023 4 C s 159 -3.519307 6 C s
160 2.576837 6 C px 364 -2.228862 18 H s
178 2.117547 7 H s 314 -1.830000 13 H s
334 1.794967 15 H s 132 -1.653963 5 C py
43 -1.591690 2 C s 131 1.256447 5 C px
Vector 47 Occ=0.000000D+00 E= 3.209357D-02
MO Center= -3.4D-01, 3.7D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.741934 6 C s 101 6.385921 4 C s
130 -4.214975 5 C s 324 -3.646231 14 H s
344 2.981469 16 H s 103 -2.841790 4 C py
314 2.812682 13 H s 198 2.796453 8 C s
374 -2.206892 19 H s 131 1.841527 5 C px
Vector 48 Occ=0.000000D+00 E= 3.389942D-02
MO Center= 8.8D-01, 4.1D-01, -1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.053519 16 H s 198 3.823501 8 C s
314 -3.150717 13 H s 334 -2.684462 15 H s
130 -2.597261 5 C s 43 2.343372 2 C s
178 2.318988 7 H s 133 2.301832 5 C pz
354 -2.202244 17 H s 101 -2.178521 4 C s
Vector 49 Occ=0.000000D+00 E= 4.393216D-02
MO Center= 2.4D-01, -5.6D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.039070 2 C s 101 -5.891558 4 C s
198 5.884823 8 C s 130 -4.531428 5 C s
334 3.884267 15 H s 324 3.310551 14 H s
161 3.198096 6 C py 103 2.770098 4 C py
314 -2.396104 13 H s 304 -2.337089 12 H s
Vector 50 Occ=0.000000D+00 E= 5.241395D-02
MO Center= 2.3D-01, -7.9D-02, -8.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.856396 5 C px 43 3.771969 2 C s
334 3.589998 15 H s 178 -3.485061 7 H s
132 -3.182054 5 C py 324 3.042315 14 H s
162 2.710998 6 C pz 103 2.636727 4 C py
102 2.465608 4 C px 160 -2.304445 6 C px
Vector 51 Occ=0.000000D+00 E= 6.104079D-02
MO Center= 4.2D-01, 5.8D-01, 2.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.220397 2 C s 285 -4.457929 11 N s
160 3.540244 6 C px 101 -3.369593 4 C s
159 3.260085 6 C s 314 2.911533 13 H s
364 -2.737195 18 H s 344 -2.690880 16 H s
130 2.516384 5 C s 131 2.460262 5 C px
Vector 52 Occ=0.000000D+00 E= 7.360821D-02
MO Center= 9.6D-01, 2.1D-01, 5.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.683740 11 N s 178 4.809748 7 H s
101 -4.661173 4 C s 160 -4.253936 6 C px
130 -3.109439 5 C s 374 3.068435 19 H s
131 -2.894120 5 C px 162 -2.425924 6 C pz
198 -2.282032 8 C s 200 -1.737592 8 C py
Vector 53 Occ=0.000000D+00 E= 8.254782D-02
MO Center= -9.0D-01, 6.3D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.256355 4 C s 43 -10.077044 2 C s
45 3.192763 2 C py 104 2.954486 4 C pz
46 2.840649 2 C pz 159 -2.852282 6 C s
103 -2.709944 4 C py 200 -2.686301 8 C py
160 -2.598598 6 C px 324 -2.566477 14 H s
Vector 54 Occ=0.000000D+00 E= 8.505310D-02
MO Center= 1.6D-01, -3.0D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.760174 4 C s 159 -8.186509 6 C s
160 -5.650505 6 C px 43 -4.330977 2 C s
131 3.700154 5 C px 285 3.482191 11 N s
130 -3.446923 5 C s 324 3.408830 14 H s
314 -3.050832 13 H s 178 2.163425 7 H s
Vector 55 Occ=0.000000D+00 E= 8.773935D-02
MO Center= 7.8D-02, 4.3D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.844748 8 C s 43 6.267977 2 C s
161 5.188285 6 C py 104 -4.858428 4 C pz
130 -3.827403 5 C s 101 -2.711588 4 C s
324 -2.629274 14 H s 199 2.327718 8 C px
159 -2.130505 6 C s 200 2.052229 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247853D-02
MO Center= 3.6D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.422640 8 C s 159 -7.381831 6 C s
130 -6.671835 5 C s 200 4.482940 8 C py
43 4.321785 2 C s 101 3.763583 4 C s
102 2.054767 4 C px 201 1.817163 8 C pz
160 1.734749 6 C px 227 -1.623573 9 O s
Vector 57 Occ=0.000000D+00 E= 9.853691D-02
MO Center= -3.9D-01, 6.9D-01, 5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.165970 8 C s 43 8.625524 2 C s
101 -8.145284 4 C s 130 -5.413786 5 C s
161 5.205355 6 C py 46 -3.656028 2 C pz
200 2.599176 8 C py 314 -2.298623 13 H s
131 -2.145402 5 C px 227 -1.854737 9 O s
Vector 58 Occ=0.000000D+00 E= 1.025554D-01
MO Center= 1.2D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.850217 4 C s 131 5.485404 5 C px
159 -4.590625 6 C s 334 -4.566137 15 H s
198 4.076669 8 C s 344 -3.826032 16 H s
43 3.690535 2 C s 314 -2.703673 13 H s
103 2.413172 4 C py 178 1.945903 7 H s
Vector 59 Occ=0.000000D+00 E= 1.056909D-01
MO Center= 1.6D-01, -4.7D-01, -5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.663139 4 C s 159 -14.871256 6 C s
198 12.423293 8 C s 130 -10.486234 5 C s
162 7.493325 6 C pz 160 -6.176340 6 C px
285 5.279372 11 N s 131 5.105106 5 C px
43 -4.744637 2 C s 178 -4.587503 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102583D-01
MO Center= 8.3D-01, 5.4D-02, 9.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.243289 6 C s 101 -12.073226 4 C s
130 9.469997 5 C s 43 8.999787 2 C s
178 -7.663284 7 H s 198 -5.073373 8 C s
162 3.967447 6 C pz 131 -3.350978 5 C px
102 -2.580952 4 C px 200 -2.375766 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178550D-01
MO Center= 6.6D-01, -6.9D-02, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.900644 8 C s 43 -10.952411 2 C s
161 7.630358 6 C py 159 -6.509527 6 C s
101 6.057356 4 C s 104 5.686982 4 C pz
131 -5.373198 5 C px 130 -5.285273 5 C s
133 -4.774909 5 C pz 178 4.277673 7 H s
Vector 62 Occ=0.000000D+00 E= 1.286564D-01
MO Center= -2.4D-01, 1.2D+00, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.477851 4 C s 178 -7.474767 7 H s
162 6.601569 6 C pz 334 6.527720 15 H s
132 -6.124480 5 C py 133 -5.054345 5 C pz
344 -5.064057 16 H s 198 -4.701654 8 C s
131 4.101336 5 C px 44 2.964804 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302956D-01
MO Center= 7.3D-02, 5.2D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.355417 8 C s 159 -16.482839 6 C s
130 -14.700187 5 C s 101 9.249208 4 C s
161 7.755372 6 C py 103 -6.209115 4 C py
314 5.910059 13 H s 200 5.815605 8 C py
334 -5.336526 15 H s 132 4.809782 5 C py
Vector 64 Occ=0.000000D+00 E= 1.336977D-01
MO Center= 3.1D-01, 3.3D-01, 3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.991944 6 C s 43 -7.782222 2 C s
131 -7.760334 5 C px 102 -6.480572 4 C px
130 6.217158 5 C s 101 -5.803659 4 C s
285 -5.825147 11 N s 160 5.686837 6 C px
46 5.254815 2 C pz 103 4.574174 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376288D-01
MO Center= 5.8D-01, 2.8D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.116459 4 C s 162 5.143832 6 C pz
344 -4.097482 16 H s 160 3.932369 6 C px
324 -3.912461 14 H s 178 -3.507145 7 H s
133 -3.382142 5 C pz 354 3.093852 17 H s
45 3.024322 2 C py 199 -2.994279 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415250D-01
MO Center= -7.2D-01, 3.8D-02, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.754049 8 C s 324 10.621369 14 H s
161 9.626784 6 C py 133 -6.857765 5 C pz
130 -6.483772 5 C s 199 5.213425 8 C px
43 -5.115366 2 C s 103 4.885066 4 C py
344 -4.872948 16 H s 178 -4.831862 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442768D-01
MO Center= 2.5D-01, 6.8D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.327856 4 C s 159 -15.647700 6 C s
130 -10.395783 5 C s 198 9.724048 8 C s
160 4.690374 6 C px 344 4.366943 16 H s
314 -4.096300 13 H s 102 2.494479 4 C px
199 2.303706 8 C px 162 2.137836 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486467D-01
MO Center= 3.2D-01, -3.4D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.553694 4 C s 43 -22.288779 2 C s
46 6.790098 2 C pz 104 6.433096 4 C pz
159 -6.064249 6 C s 130 4.936642 5 C s
314 3.639340 13 H s 198 -3.143988 8 C s
324 -3.151116 14 H s 44 -3.023042 2 C px
Vector 69 Occ=0.000000D+00 E= 1.516720D-01
MO Center= 9.6D-01, -3.8D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.858489 5 C s 198 -10.514704 8 C s
159 8.423821 6 C s 43 -8.082144 2 C s
285 -5.098203 11 N s 160 4.195304 6 C px
101 3.385757 4 C s 131 -3.321996 5 C px
200 -2.981827 8 C py 161 -2.916169 6 C py
Vector 70 Occ=0.000000D+00 E= 1.578364D-01
MO Center= -3.0D-01, 6.3D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.251211 2 C s 130 -8.299413 5 C s
132 -7.779650 5 C py 102 7.521464 4 C px
334 7.550066 15 H s 304 -5.847420 12 H s
159 -5.593975 6 C s 45 -5.488271 2 C py
324 5.111576 14 H s 101 -4.880471 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594920D-01
MO Center= 6.1D-02, 6.6D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.659971 2 C s 198 -14.508505 8 C s
161 -9.492611 6 C py 102 8.311556 4 C px
103 -6.702661 4 C py 314 6.184647 13 H s
133 5.862042 5 C pz 46 -5.186215 2 C pz
104 -4.666797 4 C pz 160 4.298480 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758858D-01
MO Center= 1.8D+00, 1.7D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.397982 2 C s 178 -5.716436 7 H s
101 -5.609976 4 C s 364 4.090934 18 H s
159 3.862329 6 C s 288 -3.816455 11 N pz
104 -3.298026 4 C pz 162 3.297173 6 C pz
314 -2.986055 13 H s 131 -2.409759 5 C px
Vector 73 Occ=0.000000D+00 E= 1.816337D-01
MO Center= 9.0D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.168902 6 C s 130 17.195620 5 C s
43 -14.553422 2 C s 198 -14.557883 8 C s
101 -11.841343 4 C s 131 -10.293145 5 C px
102 -8.559600 4 C px 178 -5.037602 7 H s
104 4.641010 4 C pz 46 3.765034 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913728D-01
MO Center= 7.4D-02, 3.9D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.621256 4 C s 159 -28.670673 6 C s
131 17.932451 5 C px 43 -14.146757 2 C s
132 -11.320727 5 C py 102 11.185393 4 C px
285 10.250422 11 N s 130 -9.545545 5 C s
162 9.170405 6 C pz 198 -6.788193 8 C s
Vector 75 Occ=0.000000D+00 E= 1.985133D-01
MO Center= -3.2D-01, 2.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.823619 4 C s 159 -20.171461 6 C s
198 18.426054 8 C s 130 -11.368729 5 C s
131 8.422362 5 C px 43 -7.312691 2 C s
162 6.517393 6 C pz 104 5.700541 4 C pz
178 -5.277434 7 H s 102 4.786308 4 C px
Vector 76 Occ=0.000000D+00 E= 2.053721D-01
MO Center= 1.7D-01, -1.5D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.337763 4 C s 43 -18.283790 2 C s
198 -16.748973 8 C s 161 -12.346558 6 C py
130 9.109151 5 C s 131 9.074259 5 C px
162 6.685804 6 C pz 133 5.731796 5 C pz
132 -4.888155 5 C py 159 -4.887397 6 C s
Vector 77 Occ=0.000000D+00 E= 2.096487D-01
MO Center= 1.1D+00, -7.2D-02, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.282601 8 C s 101 11.249798 4 C s
43 -7.619214 2 C s 162 7.597469 6 C pz
159 -6.907295 6 C s 161 6.622355 6 C py
285 -6.319072 11 N s 178 -6.056320 7 H s
199 5.367739 8 C px 160 4.651611 6 C px
Vector 78 Occ=0.000000D+00 E= 2.158448D-01
MO Center= -8.2D-02, 4.5D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.392869 4 C s 43 -17.552175 2 C s
198 -10.389665 8 C s 104 9.910205 4 C pz
132 -8.575484 5 C py 133 -8.147611 5 C pz
130 5.877104 5 C s 334 5.597658 15 H s
344 -4.864398 16 H s 200 -4.080057 8 C py
Vector 79 Occ=0.000000D+00 E= 2.243345D-01
MO Center= 1.2D-01, 4.0D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.391032 8 C s 159 -15.663892 6 C s
130 -13.204365 5 C s 161 12.710472 6 C py
101 12.469460 4 C s 285 -6.139116 11 N s
200 5.964720 8 C py 103 5.467183 4 C py
43 -4.496005 2 C s 160 4.100959 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289931D-01
MO Center= -3.5D-01, -6.1D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.220566 4 C s 159 -8.350048 6 C s
198 -8.248567 8 C s 161 -7.681566 6 C py
131 7.022904 5 C px 133 6.110187 5 C pz
102 5.140725 4 C px 178 4.648286 7 H s
162 -4.291018 6 C pz 194 3.424952 8 C s
Vector 81 Occ=0.000000D+00 E= 2.375018D-01
MO Center= 7.3D-01, -1.8D-01, -4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.404587 6 C s 198 -12.128627 8 C s
130 10.506691 5 C s 101 -10.370847 4 C s
43 9.351415 2 C s 161 -6.432663 6 C py
126 -4.551573 5 C s 103 4.273022 4 C py
285 -3.776209 11 N s 104 -3.598235 4 C pz
Vector 82 Occ=0.000000D+00 E= 2.412996D-01
MO Center= -3.9D-01, 1.0D+00, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.955195 2 C s 130 -19.114617 5 C s
159 -15.036808 6 C s 131 13.091198 5 C px
102 11.194708 4 C px 104 -10.086117 4 C pz
46 -9.182096 2 C pz 198 8.329075 8 C s
101 -6.599080 4 C s 44 5.955723 2 C px
Vector 83 Occ=0.000000D+00 E= 2.505875D-01
MO Center= 4.2D-01, -2.6D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.611969 6 C s 101 -14.958223 4 C s
130 11.076556 5 C s 285 -10.680685 11 N s
132 -6.555293 5 C py 103 6.519136 4 C py
198 -6.113125 8 C s 178 -5.979857 7 H s
160 5.769746 6 C px 43 5.636015 2 C s
Vector 84 Occ=0.000000D+00 E= 2.620223D-01
MO Center= 1.4D-01, -3.9D-02, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.076555 8 C s 43 -9.565363 2 C s
101 8.223792 4 C s 162 6.878545 6 C pz
178 -6.626338 7 H s 104 5.783879 4 C pz
161 5.011141 6 C py 155 4.518269 6 C s
159 -4.231927 6 C s 126 -3.774571 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710285D-01
MO Center= -1.8D-02, -1.0D+00, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -28.954403 8 C s 159 26.663490 6 C s
101 -23.615398 4 C s 130 20.545732 5 C s
200 -8.314528 8 C py 285 -7.405354 11 N s
43 5.796472 2 C s 126 5.487044 5 C s
161 -5.109790 6 C py 227 4.334860 9 O s
Vector 86 Occ=0.000000D+00 E= 2.732165D-01
MO Center= -6.4D-01, -1.4D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.319331 4 C s 159 -19.155972 6 C s
43 -15.173097 2 C s 131 7.746545 5 C px
132 -7.332583 5 C py 130 -7.149769 5 C s
103 7.004403 4 C py 104 6.230910 4 C pz
285 6.207102 11 N s 324 5.524026 14 H s
Vector 87 Occ=0.000000D+00 E= 2.782169D-01
MO Center= 4.6D-01, -4.7D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.503817 4 C s 159 -18.819622 6 C s
43 -17.239239 2 C s 285 16.336546 11 N s
198 15.971541 8 C s 160 -14.371573 6 C px
130 -12.791926 5 C s 162 12.243567 6 C pz
199 8.795694 8 C px 161 6.821341 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831097D-01
MO Center= 4.5D-01, -1.4D+00, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.438904 4 C s 159 -19.590653 6 C s
198 13.516695 8 C s 130 -10.893596 5 C s
43 -8.340344 2 C s 162 7.169598 6 C pz
200 6.349857 8 C py 131 5.889780 5 C px
161 5.573046 6 C py 132 -4.125977 5 C py
Vector 89 Occ=0.000000D+00 E= 2.865420D-01
MO Center= -4.5D-02, 2.0D-01, 6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.137210 8 C s 130 -8.368559 5 C s
159 -8.069130 6 C s 161 6.126255 6 C py
103 -5.795508 4 C py 43 4.820211 2 C s
126 -4.216553 5 C s 131 -4.214453 5 C px
133 -3.736165 5 C pz 285 3.448146 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912867D-01
MO Center= -1.2D+00, 1.4D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.973897 4 C s 159 -16.734915 6 C s
198 15.606848 8 C s 130 -11.497614 5 C s
43 -11.351780 2 C s 160 6.615906 6 C px
161 5.773894 6 C py 200 4.458366 8 C py
303 3.531539 12 H s 285 3.283611 11 N s
Vector 91 Occ=0.000000D+00 E= 2.982643D-01
MO Center= -1.3D-01, -1.2D+00, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.777769 4 C s 159 -8.454707 6 C s
285 7.365409 11 N s 162 7.041464 6 C pz
130 -5.643931 5 C s 303 -3.791504 12 H s
14 3.278396 1 O s 43 -3.273718 2 C s
201 -3.271468 8 C pz 199 -3.231168 8 C px
Vector 92 Occ=0.000000D+00 E= 3.040673D-01
MO Center= -9.7D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.107198 4 C s 43 -29.529633 2 C s
159 -20.377252 6 C s 198 9.680068 8 C s
104 8.394524 4 C pz 46 6.981265 2 C pz
103 -6.198537 4 C py 162 6.018600 6 C pz
324 -5.090953 14 H s 45 4.851268 2 C py
Vector 93 Occ=0.000000D+00 E= 3.141063D-01
MO Center= -5.1D-01, 1.9D-01, 4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.580260 8 C s 101 13.870623 4 C s
43 -12.086183 2 C s 159 -10.738376 6 C s
160 -9.377377 6 C px 161 8.359421 6 C py
162 7.378665 6 C pz 130 -7.130545 5 C s
103 5.428002 4 C py 39 4.720604 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165746D-01
MO Center= -8.0D-01, -4.3D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.504205 4 C s 159 -9.199147 6 C s
162 7.732692 6 C pz 102 6.796925 4 C px
131 5.854558 5 C px 103 -4.646051 4 C py
201 -4.589972 8 C pz 314 4.072372 13 H s
285 -3.359617 11 N s 324 -3.173918 14 H s
Vector 95 Occ=0.000000D+00 E= 3.217523D-01
MO Center= -8.4D-01, -2.2D-01, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.091835 8 C s 101 14.081339 4 C s
159 -12.354946 6 C s 160 9.919154 6 C px
130 -8.775551 5 C s 285 -6.339992 11 N s
161 6.188281 6 C py 256 -5.495320 10 O s
103 4.143152 4 C py 303 -3.235221 12 H s
Vector 96 Occ=0.000000D+00 E= 3.327433D-01
MO Center= -1.3D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.671852 4 C s 159 -10.176211 6 C s
178 6.964895 7 H s 162 -5.450552 6 C pz
198 4.812811 8 C s 102 4.309166 4 C px
160 4.165459 6 C px 46 -4.076331 2 C pz
285 -3.730581 11 N s 334 -3.373885 15 H s
Vector 97 Occ=0.000000D+00 E= 3.410739D-01
MO Center= -4.4D-01, 5.5D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.741636 11 N s 43 15.730205 2 C s
130 -10.147072 5 C s 160 -9.268274 6 C px
131 7.111138 5 C px 159 -6.677027 6 C s
303 5.705636 12 H s 104 -5.008762 4 C pz
102 4.859630 4 C px 14 -4.561541 1 O s
Vector 98 Occ=0.000000D+00 E= 3.549836D-01
MO Center= -3.7D-01, 7.1D-01, 8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.277852 2 C s 130 -7.257614 5 C s
72 -6.315391 3 O s 159 -4.909919 6 C s
101 -4.737900 4 C s 131 4.327210 5 C px
102 4.162246 4 C px 324 4.047381 14 H s
162 3.867486 6 C pz 103 3.726468 4 C py
Vector 99 Occ=0.000000D+00 E= 3.618700D-01
MO Center= -3.6D-02, 2.9D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.624801 5 C s 43 -23.284729 2 C s
159 22.131913 6 C s 198 -21.856227 8 C s
101 18.190931 4 C s 178 -7.450891 7 H s
46 7.127584 2 C pz 132 -7.030469 5 C py
161 -6.746311 6 C py 177 -6.388596 7 H s
Vector 100 Occ=0.000000D+00 E= 3.670710D-01
MO Center= 1.3D-01, -2.9D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.575042 4 C s 159 -12.670485 6 C s
198 -10.153626 8 C s 285 7.780192 11 N s
256 7.544983 10 O s 43 -7.226855 2 C s
131 6.990444 5 C px 102 6.206449 4 C px
132 -5.002285 5 C py 162 4.561614 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.813221D-01
MO Center= -7.3D-01, 6.9D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.318635 8 C s 130 10.888732 5 C s
159 10.685538 6 C s 43 9.061745 2 C s
161 -8.123151 6 C py 162 -7.391745 6 C pz
14 -6.978723 1 O s 103 -6.824162 4 C py
132 5.975108 5 C py 133 5.181589 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.859408D-01
MO Center= 2.5D-01, -7.0D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.802461 4 C s 159 -21.358975 6 C s
198 -16.590380 8 C s 256 15.165733 10 O s
285 12.309902 11 N s 131 10.965354 5 C px
102 8.820827 4 C px 130 -8.199762 5 C s
162 7.720529 6 C pz 353 -7.588759 17 H s
Vector 103 Occ=0.000000D+00 E= 3.924541D-01
MO Center= -1.1D-01, -3.1D-01, 9.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.398730 4 C s 43 -16.786815 2 C s
159 -12.806437 6 C s 198 -10.324822 8 C s
14 7.977387 1 O s 131 6.624588 5 C px
285 6.341444 11 N s 303 -6.284409 12 H s
39 -6.064946 2 C s 133 6.033001 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.957172D-01
MO Center= -6.0D-01, 1.4D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.939787 4 C s 159 -23.163379 6 C s
131 13.580821 5 C px 285 13.546778 11 N s
102 12.090793 4 C px 14 -11.023765 1 O s
198 -10.357359 8 C s 43 10.062189 2 C s
130 -9.942021 5 C s 132 -6.842005 5 C py
Vector 105 Occ=0.000000D+00 E= 4.147559D-01
MO Center= -1.8D-02, -4.2D-01, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.139839 2 C s 285 -13.648939 11 N s
101 -12.522943 4 C s 14 -10.138829 1 O s
160 8.511023 6 C px 256 5.825463 10 O s
199 -5.654232 8 C px 303 5.641788 12 H s
46 -4.361993 2 C pz 104 -4.077217 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.292801D-01
MO Center= -2.8D-01, 3.0D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.164948 2 C s 130 -9.385165 5 C s
159 -8.787168 6 C s 103 7.816928 4 C py
39 6.140842 2 C s 131 5.987068 5 C px
314 -5.544282 13 H s 227 5.234588 9 O s
162 4.966762 6 C pz 14 -4.758534 1 O s
Vector 107 Occ=0.000000D+00 E= 4.401133D-01
MO Center= -8.8D-02, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.593136 8 C s 159 24.299765 6 C s
101 -20.669270 4 C s 130 17.944199 5 C s
97 -9.852995 4 C s 131 -8.016618 5 C px
200 -6.245603 8 C py 161 -5.251425 6 C py
227 5.038857 9 O s 39 4.057239 2 C s
Vector 108 Occ=0.000000D+00 E= 4.487205D-01
MO Center= 4.9D-01, 2.6D-01, -5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.058011 8 C s 132 7.199501 5 C py
101 -7.031397 4 C s 126 6.220227 5 C s
194 6.086026 8 C s 285 -5.980046 11 N s
227 -5.901461 9 O s 200 5.862691 8 C py
161 5.539504 6 C py 256 -5.445901 10 O s
Vector 109 Occ=0.000000D+00 E= 4.556591D-01
MO Center= -4.8D-01, 6.5D-01, 2.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.132822 3 O s 159 7.058061 6 C s
101 -6.858666 4 C s 43 -6.211272 2 C s
155 6.081224 6 C s 39 -4.779541 2 C s
103 4.639166 4 C py 162 4.605018 6 C pz
130 4.028895 5 C s 133 -3.751049 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.696557D-01
MO Center= -7.0D-02, 8.7D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.516096 6 C s 43 7.365998 2 C s
194 -6.398983 8 C s 133 -4.916846 5 C pz
39 4.636618 2 C s 227 4.151818 9 O s
14 -4.064989 1 O s 72 -3.916458 3 O s
162 3.901868 6 C pz 126 -3.854924 5 C s
Vector 111 Occ=0.000000D+00 E= 4.787340D-01
MO Center= -7.4D-01, 2.4D-01, -2.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.681079 2 C s 198 10.760046 8 C s
227 -7.913802 9 O s 14 -7.688024 1 O s
39 7.631097 2 C s 159 -6.418435 6 C s
155 6.236813 6 C s 97 6.130021 4 C s
130 -5.333428 5 C s 72 -4.647751 3 O s
Vector 112 Occ=0.000000D+00 E= 4.822340D-01
MO Center= 2.5D-01, 1.7D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.704573 4 C s 43 -13.745148 2 C s
159 -9.165685 6 C s 133 7.719539 5 C pz
161 -5.354957 6 C py 344 5.090151 16 H s
126 -4.966229 5 C s 198 -4.855682 8 C s
103 -4.669785 4 C py 39 -4.550737 2 C s
Vector 113 Occ=0.000000D+00 E= 4.995397D-01
MO Center= 4.6D-03, -9.8D-02, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.429959 8 C s 130 -14.091117 5 C s
159 -11.943083 6 C s 227 -8.505382 9 O s
194 8.340849 8 C s 161 8.088513 6 C py
43 6.139209 2 C s 200 5.599642 8 C py
285 5.207139 11 N s 256 -4.993297 10 O s
Vector 114 Occ=0.000000D+00 E= 5.207620D-01
MO Center= 1.8D+00, 1.6D-01, -2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.056805 2 C s 126 8.857428 5 C s
194 6.819374 8 C s 155 -6.572753 6 C s
256 -5.050147 10 O s 373 -5.066558 19 H s
14 -3.894723 1 O s 130 -3.872414 5 C s
198 3.786203 8 C s 39 3.405035 2 C s
center of mass
--------------
x = -0.13249062 y = -0.01751002 z = 0.08156546
moments of inertia (a.u.)
------------------
1491.388610762436 549.315354239163 440.759380853213
549.315354239163 1571.286369032423 -311.296271209124
440.759380853213 -311.296271209124 2269.615287977209
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.251279 3.126195 3.126195 -4.001111
1 0 1 0 0.145849 -0.847158 -0.847158 1.840165
1 0 0 1 -1.056460 -1.805076 -1.805076 2.553691
2 2 0 0 -41.150230 -342.880134 -342.880134 644.610037
2 1 1 0 4.295489 141.344157 141.344157 -278.392825
2 1 0 1 5.911793 114.496886 114.496886 -223.081979
2 0 2 0 -54.478166 -312.440554 -312.440554 570.402941
2 0 1 1 -6.591643 -77.197294 -77.197294 147.802945
2 0 0 2 -46.907769 -131.971916 -131.971916 217.036063
Line search:
step= 1.00 grad=-1.0D-05 hess= 7.6D-06 energy= -551.835178 mode=accept
new step= 1.00 predicted energy= -551.835178
--------
Step 21
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.79109989 0.12637228 1.46182173
2 C 6.0000 -1.61017042 1.26427766 0.76918483
3 O 8.0000 -1.81821729 2.33809420 1.27120565
4 C 6.0000 -1.10561956 1.10829013 -0.66218045
5 C 6.0000 0.42840716 1.03680223 -0.75098884
6 C 6.0000 1.12054424 -0.10051835 0.02900146
7 H 1.0000 0.90879277 0.02111983 1.09252872
8 C 6.0000 0.54791518 -1.47045651 -0.36870839
9 O 8.0000 -0.56607263 -1.83432859 -0.05788515
10 O 8.0000 1.35960554 -2.22374986 -1.09783877
11 N 7.0000 2.56810838 -0.09311746 -0.24040888
12 H 1.0000 -1.51033486 -0.65310105 0.93603966
13 H 1.0000 -1.43205831 1.99271013 -1.20455436
14 H 1.0000 -1.55660235 0.23473059 -1.13030331
15 H 1.0000 0.84441859 1.97513878 -0.37879532
16 H 1.0000 0.71043663 0.95578766 -1.80371909
17 H 1.0000 2.20013697 -1.71230062 -1.15679084
18 H 1.0000 3.10878257 -0.25670978 0.59836278
19 H 1.0000 2.87218702 0.78674514 -0.63483013
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.6844269173
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.0011109405 1.8401653582 2.5536910677
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15682E-06
Largest S eigenvalue : 6.15682E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.16D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1543.1
Time prior to 1st pass: 1543.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351796172 -1.12D+03 5.34D-06 1.49D-06 1548.7
d= 0,ls=0.0,diis 2 -551.8351791491 4.68D-07 1.15D-05 6.91D-06 1554.4
d= 0,ls=0.0,diis 3 -551.8351767312 2.42D-06 7.95D-06 3.44D-05 1560.0
d= 0,ls=0.0,diis 4 -551.8351797461 -3.01D-06 5.43D-07 8.37D-08 1565.6
d= 0,ls=0.0,diis 5 -551.8351797532 -7.11D-09 4.79D-08 2.20D-09 1571.2
Total DFT energy = -551.835179753183
One electron energy = -1881.017766862250
Coulomb energy = 832.372821032957
Exchange-Corr. energy = -71.874660841209
Nuclear repulsion energy = 568.684426917319
Numeric. integr. density = 78.000037971670
Total iterative time = 28.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020423D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452874 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138568D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408100 10 O s 252 0.252085 10 O s
219 0.249468 9 O s 190 0.227032 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099391D+00
MO Center= -1.7D+00, 8.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400633 1 O s 64 0.261546 3 O s
10 0.244556 1 O s 35 0.230197 2 C s
68 0.157263 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056596D+00
MO Center= 2.4D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413465 9 O s 248 -0.306095 10 O s
223 0.299873 9 O s 252 -0.194988 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018697D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402095 3 O s 6 -0.331842 1 O s
68 0.277975 3 O s 10 -0.211449 1 O s
Vector 15 Occ=2.000000D+00 E=-9.483982D-01
MO Center= 2.2D+00, -1.6D-02, -1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.432945 11 N s 151 0.224752 6 C s
281 0.222956 11 N s 273 -0.150490 11 N s
Vector 16 Occ=2.000000D+00 E=-8.254061D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.314004 5 C s 93 0.263865 4 C s
277 -0.175536 11 N s
Vector 17 Occ=2.000000D+00 E=-7.435214D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294644 6 C s 93 -0.264195 4 C s
277 -0.163239 11 N s 190 0.155699 8 C s
Vector 18 Occ=2.000000D+00 E=-6.736033D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297672 5 C s 190 -0.189166 8 C s
93 -0.175111 4 C s 35 -0.157122 2 C s
Vector 19 Occ=2.000000D+00 E=-6.368160D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.267998 10 O px 190 -0.197539 8 C s
245 0.183310 10 O px 253 0.175580 10 O px
Vector 20 Occ=2.000000D+00 E=-6.112734D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288451 1 O py 35 0.241544 2 C s
4 0.197151 1 O py 12 0.184198 1 O py
Vector 21 Occ=2.000000D+00 E=-5.652851D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157220 8 C s
Vector 22 Occ=2.000000D+00 E=-5.517719D-01
MO Center= 1.4D+00, 1.5D-01, -8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.169229 11 N pz 362 0.167179 18 H s
Vector 23 Occ=2.000000D+00 E=-5.286275D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205211 11 N px 152 0.188569 6 C px
Vector 24 Occ=2.000000D+00 E=-5.127107D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172490 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998563D-01
MO Center= 1.2D-01, -4.3D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.187137 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781436D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.191941 8 C px 223 0.182271 9 O s
220 -0.169422 9 O px 251 0.156332 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629565D-01
MO Center= -4.6D-01, -9.7D-02, -7.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.242391 4 C s 159 -0.184090 6 C s
9 -0.153998 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.571976D-01
MO Center= -8.0D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163400 3 O s 36 0.159687 2 C px
Vector 29 Occ=2.000000D+00 E=-4.464619D-01
MO Center= -5.9D-01, 9.1D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.181942 3 O s 66 0.168908 3 O py
250 0.150725 10 O py
Vector 30 Occ=2.000000D+00 E=-4.232168D-01
MO Center= -4.7D-02, -1.2D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145908 5 C pz 251 0.132378 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.085583D-01
MO Center= -2.3D-01, 6.2D-02, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.218965 6 C s 198 -0.204022 8 C s
130 0.200576 5 C s 250 0.174908 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977099D-01
MO Center= -9.6D-02, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.169660 8 C s
Vector 33 Occ=2.000000D+00 E=-3.877024D-01
MO Center= -1.0D-01, 4.8D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.187848 5 C px 94 0.174476 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641131D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244271 1 O pz 13 0.195387 1 O pz
5 0.169376 1 O pz 10 0.164995 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513883D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.330051 4 C s 159 -0.306698 6 C s
222 -0.262783 9 O pz 251 0.247758 10 O pz
226 -0.232363 9 O pz 255 0.227114 10 O pz
130 -0.191310 5 C s 218 -0.179505 9 O pz
247 0.168917 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351236D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.196340 11 N pz 279 0.195234 11 N py
283 0.193085 11 N py 221 0.190678 9 O py
284 0.185404 11 N pz 225 0.178060 9 O py
281 -0.160261 11 N s
Vector 37 Occ=2.000000D+00 E=-3.199404D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280696 3 O px 7 0.264828 1 O px
11 0.254395 1 O px 69 -0.242691 3 O px
61 -0.191914 3 O px 3 0.181644 1 O px
Vector 38 Occ=2.000000D+00 E=-2.987981D-01
MO Center= 6.2D-01, -8.4D-01, -9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253821 9 O py 225 0.241057 9 O py
217 0.176235 9 O py 279 -0.163714 11 N py
283 -0.157089 11 N py
Vector 39 Occ=2.000000D+00 E=-2.761139D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.439046 4 C s 67 -0.346589 3 O pz
71 -0.315534 3 O pz 159 -0.256858 6 C s
63 -0.240017 3 O pz 43 -0.191520 2 C s
Vector 40 Occ=0.000000D+00 E=-3.800072D-02
MO Center= 2.3D+00, 2.3D-01, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.385425 6 C s 130 1.168858 5 C s
43 1.110975 2 C s 364 -0.759466 18 H s
160 0.697076 6 C px 334 -0.633191 15 H s
178 -0.601823 7 H s 374 -0.588489 19 H s
155 0.487828 6 C s 281 0.460729 11 N s
Vector 41 Occ=0.000000D+00 E=-3.250743D-02
MO Center= 1.2D+00, -9.9D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.614361 6 C s 374 -0.535504 19 H s
364 -0.505010 18 H s 130 0.477935 5 C s
160 0.401033 6 C px 197 -0.373995 8 C pz
162 -0.369636 6 C pz 281 0.368036 11 N s
178 0.364587 7 H s 344 -0.337209 16 H s
Vector 42 Occ=0.000000D+00 E=-1.457913D-02
MO Center= 1.3D-01, 9.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.861995 4 C s 344 -1.636222 16 H s
198 1.289424 8 C s 314 -1.102494 13 H s
159 -1.028548 6 C s 178 0.839367 7 H s
364 0.803139 18 H s 133 -0.775592 5 C pz
161 0.554628 6 C py 162 -0.430714 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.351233D-04
MO Center= 1.4D+00, 4.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.227767 8 C s 374 1.666984 19 H s
178 -1.565497 7 H s 130 -1.211575 5 C s
334 1.126600 15 H s 324 -1.087756 14 H s
162 0.943939 6 C pz 161 0.900048 6 C py
133 -0.860219 5 C pz 200 0.764130 8 C py
Vector 44 Occ=0.000000D+00 E= 6.079296D-03
MO Center= -1.2D+00, 1.4D+00, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.808705 4 C s 198 2.149603 8 C s
178 -1.489632 7 H s 314 -1.469426 13 H s
131 1.211401 5 C px 43 1.196291 2 C s
159 -1.107233 6 C s 334 -1.023358 15 H s
162 0.885561 6 C pz 200 0.750645 8 C py
Vector 45 Occ=0.000000D+00 E= 6.673364D-03
MO Center= 1.6D+00, -3.4D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.363826 8 C s 354 -1.943533 17 H s
159 -1.803620 6 C s 130 -1.780147 5 C s
344 -1.281490 16 H s 161 1.176433 6 C py
178 1.165660 7 H s 334 1.052138 15 H s
314 0.961307 13 H s 199 0.952977 8 C px
Vector 46 Occ=0.000000D+00 E= 2.720486D-02
MO Center= 1.1D+00, 4.8D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.433739 4 C s 159 -3.520216 6 C s
160 2.576902 6 C px 364 -2.228839 18 H s
178 2.117634 7 H s 314 -1.829179 13 H s
334 1.794849 15 H s 132 -1.653928 5 C py
43 -1.592219 2 C s 131 1.256956 5 C px
Vector 47 Occ=0.000000D+00 E= 3.209272D-02
MO Center= -3.4D-01, 3.7D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.741131 6 C s 101 6.384322 4 C s
130 -4.214851 5 C s 324 -3.645897 14 H s
344 2.980874 16 H s 103 -2.841888 4 C py
314 2.813054 13 H s 198 2.796289 8 C s
374 -2.206912 19 H s 131 1.841187 5 C px
Vector 48 Occ=0.000000D+00 E= 3.390009D-02
MO Center= 8.8D-01, 4.1D-01, -1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.054213 16 H s 198 3.822829 8 C s
314 -3.150677 13 H s 334 -2.684706 15 H s
130 -2.597246 5 C s 43 2.342910 2 C s
178 2.319378 7 H s 133 2.302288 5 C pz
354 -2.201840 17 H s 101 -2.176761 4 C s
Vector 49 Occ=0.000000D+00 E= 4.393178D-02
MO Center= 2.4D-01, -5.6D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.038691 2 C s 101 -5.892521 4 C s
198 5.884554 8 C s 130 -4.530745 5 C s
334 3.884309 15 H s 324 3.311168 14 H s
161 3.198284 6 C py 103 2.770422 4 C py
314 -2.396218 13 H s 304 -2.337075 12 H s
Vector 50 Occ=0.000000D+00 E= 5.241481D-02
MO Center= 2.3D-01, -8.0D-02, -8.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.856683 5 C px 43 3.772556 2 C s
334 3.589581 15 H s 178 -3.485110 7 H s
132 -3.182062 5 C py 324 3.042297 14 H s
162 2.711010 6 C pz 103 2.636499 4 C py
102 2.465772 4 C px 160 -2.304077 6 C px
Vector 51 Occ=0.000000D+00 E= 6.104027D-02
MO Center= 4.2D-01, 5.8D-01, 2.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.218835 2 C s 285 -4.458171 11 N s
160 3.540202 6 C px 101 -3.369805 4 C s
159 3.261304 6 C s 314 2.911980 13 H s
364 -2.737422 18 H s 344 -2.690381 16 H s
130 2.517872 5 C s 131 2.459512 5 C px
Vector 52 Occ=0.000000D+00 E= 7.360683D-02
MO Center= 9.6D-01, 2.1D-01, 5.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.684745 11 N s 178 4.809667 7 H s
101 -4.658374 4 C s 160 -4.255144 6 C px
130 -3.108588 5 C s 374 3.068610 19 H s
131 -2.893691 5 C px 162 -2.425406 6 C pz
198 -2.283632 8 C s 200 -1.738423 8 C py
Vector 53 Occ=0.000000D+00 E= 8.254998D-02
MO Center= -9.0D-01, 6.3D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.259666 4 C s 43 -10.080649 2 C s
45 3.192714 2 C py 104 2.955228 4 C pz
46 2.841862 2 C pz 159 -2.852601 6 C s
103 -2.709182 4 C py 200 -2.686512 8 C py
160 -2.599681 6 C px 324 -2.565602 14 H s
Vector 54 Occ=0.000000D+00 E= 8.505213D-02
MO Center= 1.6D-01, -3.0D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.757870 4 C s 159 -8.185628 6 C s
160 -5.649979 6 C px 43 -4.329862 2 C s
131 3.699933 5 C px 285 3.481824 11 N s
130 -3.446964 5 C s 324 3.410689 14 H s
314 -3.051488 13 H s 178 2.163810 7 H s
Vector 55 Occ=0.000000D+00 E= 8.773916D-02
MO Center= 7.8D-02, 4.3D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.847054 8 C s 43 6.268627 2 C s
161 5.188736 6 C py 104 -4.858759 4 C pz
130 -3.830843 5 C s 101 -2.709536 4 C s
324 -2.628168 14 H s 199 2.328354 8 C px
159 -2.134788 6 C s 200 2.053226 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247951D-02
MO Center= 3.6D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.422201 8 C s 159 -7.382874 6 C s
130 -6.672012 5 C s 200 4.482617 8 C py
43 4.319150 2 C s 101 3.766132 4 C s
102 2.054784 4 C px 201 1.816570 8 C pz
160 1.733776 6 C px 227 -1.623903 9 O s
Vector 57 Occ=0.000000D+00 E= 9.853872D-02
MO Center= -3.9D-01, 6.9D-01, 5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.167047 8 C s 43 8.624883 2 C s
101 -8.147528 4 C s 130 -5.414149 5 C s
161 5.206326 6 C py 46 -3.656131 2 C pz
200 2.599320 8 C py 314 -2.297851 13 H s
131 -2.146738 5 C px 227 -1.854739 9 O s
Vector 58 Occ=0.000000D+00 E= 1.025569D-01
MO Center= 1.2D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.850245 4 C s 131 5.486050 5 C px
159 -4.592396 6 C s 334 -4.566070 15 H s
198 4.080140 8 C s 344 -3.825872 16 H s
43 3.692861 2 C s 314 -2.703817 13 H s
103 2.413220 4 C py 178 1.944850 7 H s
Vector 59 Occ=0.000000D+00 E= 1.056916D-01
MO Center= 1.6D-01, -4.7D-01, -5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.659560 4 C s 159 -14.869052 6 C s
198 12.421258 8 C s 130 -10.485522 5 C s
162 7.493985 6 C pz 160 -6.176263 6 C px
285 5.279158 11 N s 131 5.104703 5 C px
43 -4.742224 2 C s 178 -4.588668 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102589D-01
MO Center= 8.3D-01, 5.4D-02, 9.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.244698 6 C s 101 -12.074909 4 C s
130 9.470777 5 C s 43 8.999686 2 C s
178 -7.662837 7 H s 198 -5.074569 8 C s
162 3.966796 6 C pz 131 -3.351936 5 C px
102 -2.581434 4 C px 200 -2.376048 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178542D-01
MO Center= 6.6D-01, -7.0D-02, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.902301 8 C s 43 -10.952357 2 C s
161 7.630481 6 C py 159 -6.511205 6 C s
101 6.057307 4 C s 104 5.686885 4 C pz
131 -5.373120 5 C px 130 -5.287053 5 C s
133 -4.774027 5 C pz 178 4.278226 7 H s
Vector 62 Occ=0.000000D+00 E= 1.286579D-01
MO Center= -2.4D-01, 1.2D+00, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.478708 4 C s 178 -7.473386 7 H s
162 6.600862 6 C pz 334 6.527711 15 H s
132 -6.124629 5 C py 133 -5.054744 5 C pz
344 -5.064668 16 H s 198 -4.702330 8 C s
131 4.101162 5 C px 44 2.964719 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302946D-01
MO Center= 7.3D-02, 5.2D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.352012 8 C s 159 -16.479488 6 C s
130 -14.697723 5 C s 101 9.248021 4 C s
161 7.754282 6 C py 103 -6.207234 4 C py
314 5.908417 13 H s 200 5.814623 8 C py
334 -5.334458 15 H s 132 4.807953 5 C py
Vector 64 Occ=0.000000D+00 E= 1.336985D-01
MO Center= 3.1D-01, 3.3D-01, 3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.997353 6 C s 43 -7.780120 2 C s
131 -7.759848 5 C px 102 -6.481088 4 C px
130 6.222041 5 C s 101 -5.807079 4 C s
285 -5.825411 11 N s 160 5.685428 6 C px
46 5.254012 2 C pz 103 4.576027 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376301D-01
MO Center= 5.8D-01, 2.8D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.120800 4 C s 162 5.144305 6 C pz
344 -4.097372 16 H s 160 3.932844 6 C px
324 -3.913490 14 H s 178 -3.507043 7 H s
133 -3.381985 5 C pz 354 3.093637 17 H s
45 3.024411 2 C py 199 -2.994001 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415264D-01
MO Center= -7.2D-01, 3.8D-02, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.753794 8 C s 324 10.620406 14 H s
161 9.626179 6 C py 133 -6.856817 5 C pz
130 -6.482265 5 C s 199 5.212955 8 C px
43 -5.119308 2 C s 103 4.884612 4 C py
344 -4.871981 16 H s 178 -4.832178 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442777D-01
MO Center= 2.5D-01, 6.8D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.330373 4 C s 159 -15.646494 6 C s
130 -10.392916 5 C s 198 9.719090 8 C s
160 4.691980 6 C px 344 4.368078 16 H s
314 -4.095648 13 H s 102 2.494250 4 C px
199 2.302000 8 C px 162 2.135377 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486456D-01
MO Center= 3.2D-01, -3.4D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.544504 4 C s 43 -22.282295 2 C s
46 6.789318 2 C pz 104 6.431122 4 C pz
159 -6.061774 6 C s 130 4.934980 5 C s
314 3.639356 13 H s 198 -3.140564 8 C s
324 -3.151010 14 H s 44 -3.022790 2 C px
Vector 69 Occ=0.000000D+00 E= 1.516704D-01
MO Center= 9.6D-01, -3.8D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.857763 5 C s 198 -10.512100 8 C s
159 8.421103 6 C s 43 -8.086346 2 C s
285 -5.097772 11 N s 160 4.195691 6 C px
101 3.391393 4 C s 131 -3.321859 5 C px
200 -2.981141 8 C py 161 -2.915831 6 C py
Vector 70 Occ=0.000000D+00 E= 1.578357D-01
MO Center= -3.0D-01, 6.3D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.264309 2 C s 130 -8.298599 5 C s
132 -7.779114 5 C py 102 7.526058 4 C px
334 7.548246 15 H s 304 -5.846922 12 H s
159 -5.591834 6 C s 45 -5.488452 2 C py
324 5.110984 14 H s 101 -4.888808 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594945D-01
MO Center= 6.1D-02, 6.6D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.647916 2 C s 198 -14.509179 8 C s
161 -9.493483 6 C py 102 8.307368 4 C px
103 -6.706555 4 C py 314 6.185763 13 H s
133 5.863958 5 C pz 46 -5.183951 2 C pz
104 -4.665452 4 C pz 160 4.295537 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758860D-01
MO Center= 1.8D+00, 1.7D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.395393 2 C s 178 -5.717258 7 H s
101 -5.610003 4 C s 364 4.090864 18 H s
159 3.865171 6 C s 288 -3.816484 11 N pz
104 -3.297265 4 C pz 162 3.297716 6 C pz
314 -2.986465 13 H s 131 -2.410464 5 C px
Vector 73 Occ=0.000000D+00 E= 1.816337D-01
MO Center= 9.0D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.162383 6 C s 130 17.192206 5 C s
43 -14.551075 2 C s 198 -14.559716 8 C s
101 -11.833669 4 C s 131 -10.288835 5 C px
102 -8.556216 4 C px 178 -5.038166 7 H s
104 4.640543 4 C pz 46 3.764181 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913735D-01
MO Center= 7.4D-02, 4.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.628912 4 C s 159 -28.680545 6 C s
131 17.936920 5 C px 43 -14.141804 2 C s
132 -11.321867 5 C py 102 11.189241 4 C px
285 10.250660 11 N s 130 -9.552916 5 C s
162 9.171101 6 C pz 198 -6.781923 8 C s
Vector 75 Occ=0.000000D+00 E= 1.985091D-01
MO Center= -3.2D-01, 2.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.795852 4 C s 159 -20.164763 6 C s
198 18.436024 8 C s 130 -11.373552 5 C s
131 8.414648 5 C px 43 -7.296030 2 C s
162 6.511355 6 C pz 104 5.696527 4 C pz
178 -5.274868 7 H s 102 4.783301 4 C px
Vector 76 Occ=0.000000D+00 E= 2.053697D-01
MO Center= 1.7D-01, -1.5D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.358618 4 C s 43 -18.297857 2 C s
198 -16.742272 8 C s 161 -12.344203 6 C py
130 9.108484 5 C s 131 9.077569 5 C px
162 6.691392 6 C pz 133 5.728069 5 C pz
132 -4.892398 5 C py 159 -4.894930 6 C s
Vector 77 Occ=0.000000D+00 E= 2.096477D-01
MO Center= 1.1D+00, -7.2D-02, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.288396 8 C s 101 11.248797 4 C s
43 -7.618119 2 C s 162 7.597590 6 C pz
159 -6.909082 6 C s 161 6.625120 6 C py
285 -6.319630 11 N s 178 -6.056849 7 H s
199 5.368061 8 C px 160 4.651939 6 C px
Vector 78 Occ=0.000000D+00 E= 2.158460D-01
MO Center= -8.2D-02, 4.5D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.387271 4 C s 43 -17.554778 2 C s
198 -10.387521 8 C s 104 9.910803 4 C pz
132 -8.574037 5 C py 133 -8.149078 5 C pz
130 5.878287 5 C s 334 5.597844 15 H s
344 -4.864430 16 H s 200 -4.079729 8 C py
Vector 79 Occ=0.000000D+00 E= 2.243369D-01
MO Center= 1.2D-01, 4.0D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.390376 8 C s 159 -15.664134 6 C s
130 -13.204510 5 C s 161 12.710744 6 C py
101 12.470280 4 C s 285 -6.138465 11 N s
200 5.964385 8 C py 103 5.467947 4 C py
43 -4.495441 2 C s 160 4.100994 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289901D-01
MO Center= -3.5D-01, -6.1D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.226449 4 C s 159 -8.352334 6 C s
198 -8.247352 8 C s 161 -7.681150 6 C py
131 7.025224 5 C px 133 6.108486 5 C pz
102 5.141467 4 C px 178 4.646319 7 H s
162 -4.288483 6 C pz 194 3.425397 8 C s
Vector 81 Occ=0.000000D+00 E= 2.375019D-01
MO Center= 7.3D-01, -1.8D-01, -4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.396634 6 C s 198 -12.124268 8 C s
130 10.496257 5 C s 101 -10.375230 4 C s
43 9.373853 2 C s 161 -6.432636 6 C py
126 -4.549705 5 C s 103 4.272850 4 C py
285 -3.772648 11 N s 104 -3.603707 4 C pz
Vector 82 Occ=0.000000D+00 E= 2.412983D-01
MO Center= -3.9D-01, 1.0D+00, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.949870 2 C s 130 -19.118306 5 C s
159 -15.041545 6 C s 131 13.090619 5 C px
102 11.195389 4 C px 104 -10.083255 4 C pz
46 -9.181322 2 C pz 198 8.334599 8 C s
101 -6.594488 4 C s 44 5.955073 2 C px
Vector 83 Occ=0.000000D+00 E= 2.505870D-01
MO Center= 4.2D-01, -2.6D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.614374 6 C s 101 -14.959748 4 C s
130 11.078487 5 C s 285 -10.681661 11 N s
132 -6.555051 5 C py 103 6.519068 4 C py
198 -6.113858 8 C s 178 -5.979535 7 H s
160 5.770787 6 C px 43 5.633738 2 C s
Vector 84 Occ=0.000000D+00 E= 2.620238D-01
MO Center= 1.4D-01, -3.9D-02, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.081243 8 C s 43 -9.569409 2 C s
101 8.227559 4 C s 162 6.878030 6 C pz
178 -6.626055 7 H s 104 5.785440 4 C pz
161 5.013290 6 C py 155 4.518247 6 C s
159 -4.234511 6 C s 126 -3.775881 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710255D-01
MO Center= -1.7D-02, -1.0D+00, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -28.944277 8 C s 159 26.650414 6 C s
101 -23.600497 4 C s 130 20.537445 5 C s
200 -8.313038 8 C py 285 -7.402582 11 N s
43 5.791987 2 C s 126 5.486610 5 C s
161 -5.105218 6 C py 227 4.334782 9 O s
Vector 86 Occ=0.000000D+00 E= 2.732162D-01
MO Center= -6.4D-01, -1.4D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.335150 4 C s 159 -19.169873 6 C s
43 -15.182099 2 C s 131 7.747653 5 C px
132 -7.332770 5 C py 130 -7.159437 5 C s
103 7.004221 4 C py 104 6.233998 4 C pz
285 6.216670 11 N s 324 5.523946 14 H s
Vector 87 Occ=0.000000D+00 E= 2.782157D-01
MO Center= 4.6D-01, -4.7D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.497093 4 C s 159 -18.818029 6 C s
43 -17.234632 2 C s 285 16.333199 11 N s
198 15.977204 8 C s 160 -14.370023 6 C px
130 -12.793398 5 C s 162 12.244328 6 C pz
199 8.796231 8 C px 161 6.822850 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831077D-01
MO Center= 4.5D-01, -1.4D+00, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.434579 4 C s 159 -19.584600 6 C s
198 13.511206 8 C s 130 -10.888747 5 C s
43 -8.341125 2 C s 162 7.166172 6 C pz
200 6.350182 8 C py 131 5.890930 5 C px
161 5.569129 6 C py 132 -4.124995 5 C py
Vector 89 Occ=0.000000D+00 E= 2.865439D-01
MO Center= -4.5D-02, 2.0D-01, 5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.148845 8 C s 130 -8.377635 5 C s
159 -8.082621 6 C s 161 6.130554 6 C py
103 -5.795695 4 C py 43 4.817563 2 C s
126 -4.217671 5 C s 131 -4.211786 5 C px
133 -3.736581 5 C pz 285 3.444615 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912862D-01
MO Center= -1.2D+00, 1.4D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.979054 4 C s 159 -16.739199 6 C s
198 15.607982 8 C s 130 -11.500402 5 C s
43 -11.350037 2 C s 160 6.616900 6 C px
161 5.772359 6 C py 200 4.458041 8 C py
303 3.530907 12 H s 285 3.287769 11 N s
Vector 91 Occ=0.000000D+00 E= 2.982623D-01
MO Center= -1.3D-01, -1.2D+00, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.784209 4 C s 159 -8.457562 6 C s
285 7.366135 11 N s 162 7.044743 6 C pz
130 -5.644731 5 C s 303 -3.790786 12 H s
14 3.277462 1 O s 43 -3.279437 2 C s
201 -3.271770 8 C pz 199 -3.230145 8 C px
Vector 92 Occ=0.000000D+00 E= 3.040702D-01
MO Center= -9.7D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.098300 4 C s 43 -29.528578 2 C s
159 -20.373218 6 C s 198 9.682390 8 C s
104 8.393641 4 C pz 46 6.980889 2 C pz
103 -6.197568 4 C py 162 6.019611 6 C pz
324 -5.090296 14 H s 45 4.850957 2 C py
Vector 93 Occ=0.000000D+00 E= 3.141083D-01
MO Center= -5.1D-01, 1.9D-01, 4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.577543 8 C s 101 13.852661 4 C s
43 -12.079363 2 C s 159 -10.730528 6 C s
160 -9.378703 6 C px 161 8.359586 6 C py
162 7.372266 6 C pz 130 -7.129358 5 C s
103 5.431143 4 C py 39 4.722133 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165724D-01
MO Center= -8.0D-01, -4.3D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.525525 4 C s 159 -9.214219 6 C s
162 7.736009 6 C pz 102 6.798470 4 C px
131 5.856721 5 C px 103 -4.641974 4 C py
201 -4.588007 8 C pz 314 4.069403 13 H s
285 -3.362179 11 N s 324 -3.173296 14 H s
Vector 95 Occ=0.000000D+00 E= 3.217487D-01
MO Center= -8.4D-01, -2.2D-01, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.095825 8 C s 101 14.082692 4 C s
159 -12.354965 6 C s 160 9.917088 6 C px
130 -8.775696 5 C s 285 -6.338066 11 N s
161 6.190954 6 C py 256 -5.495694 10 O s
103 4.146154 4 C py 303 -3.235919 12 H s
Vector 96 Occ=0.000000D+00 E= 3.327399D-01
MO Center= -1.3D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.674886 4 C s 159 -10.173316 6 C s
178 6.964777 7 H s 162 -5.451430 6 C pz
198 4.812294 8 C s 102 4.307048 4 C px
160 4.172565 6 C px 46 -4.073275 2 C pz
285 -3.739954 11 N s 334 -3.374870 15 H s
Vector 97 Occ=0.000000D+00 E= 3.410759D-01
MO Center= -4.4D-01, 5.5D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.738929 11 N s 43 15.730452 2 C s
130 -10.146970 5 C s 160 -9.266306 6 C px
131 7.111852 5 C px 159 -6.680277 6 C s
303 5.705274 12 H s 104 -5.007661 4 C pz
102 4.861028 4 C px 14 -4.562570 1 O s
Vector 98 Occ=0.000000D+00 E= 3.549872D-01
MO Center= -3.7D-01, 7.1D-01, 8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.278522 2 C s 130 -7.264616 5 C s
72 -6.313527 3 O s 159 -4.916881 6 C s
101 -4.735910 4 C s 131 4.328552 5 C px
102 4.164088 4 C px 324 4.046589 14 H s
162 3.867393 6 C pz 103 3.723886 4 C py
Vector 99 Occ=0.000000D+00 E= 3.618722D-01
MO Center= -3.6D-02, 2.9D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.622512 5 C s 43 -23.284123 2 C s
159 22.129192 6 C s 198 -21.855215 8 C s
101 18.192806 4 C s 178 -7.451972 7 H s
46 7.127352 2 C pz 132 -7.030925 5 C py
161 -6.745485 6 C py 177 -6.388670 7 H s
Vector 100 Occ=0.000000D+00 E= 3.670707D-01
MO Center= 1.3D-01, -2.9D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.575901 4 C s 159 -12.672561 6 C s
198 -10.149066 8 C s 285 7.781157 11 N s
256 7.542888 10 O s 43 -7.229898 2 C s
131 6.989717 5 C px 102 6.205846 4 C px
132 -5.002505 5 C py 162 4.561016 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.813211D-01
MO Center= -7.3D-01, 6.9D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.333541 8 C s 130 10.883666 5 C s
159 10.670600 6 C s 43 9.060389 2 C s
161 -8.127567 6 C py 162 -7.384540 6 C pz
14 -6.981864 1 O s 103 -6.824001 4 C py
132 5.968323 5 C py 133 5.180365 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.859360D-01
MO Center= 2.5D-01, -7.0D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.798925 4 C s 159 -21.364293 6 C s
198 -16.580975 8 C s 256 15.169864 10 O s
285 12.308541 11 N s 131 10.964324 5 C px
102 8.820826 4 C px 130 -8.208199 5 C s
162 7.725195 6 C pz 353 -7.589442 17 H s
Vector 103 Occ=0.000000D+00 E= 3.924535D-01
MO Center= -1.1D-01, -3.1D-01, 9.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.384972 4 C s 43 -16.794384 2 C s
159 -12.792015 6 C s 198 -10.324387 8 C s
14 7.985095 1 O s 131 6.617178 5 C px
285 6.335221 11 N s 303 -6.287722 12 H s
39 -6.066347 2 C s 133 6.032613 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.957171D-01
MO Center= -6.0D-01, 1.5D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.964561 4 C s 159 -23.174978 6 C s
131 13.586337 5 C px 285 13.551814 11 N s
102 12.093782 4 C px 14 -11.015396 1 O s
198 -10.363206 8 C s 43 10.046613 2 C s
130 -9.942539 5 C s 132 -6.844616 5 C py
Vector 105 Occ=0.000000D+00 E= 4.147524D-01
MO Center= -1.8D-02, -4.2D-01, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.145631 2 C s 285 -13.649312 11 N s
101 -12.520674 4 C s 14 -10.140086 1 O s
160 8.511675 6 C px 256 5.825091 10 O s
199 -5.654083 8 C px 303 5.641549 12 H s
46 -4.363508 2 C pz 104 -4.078353 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.292810D-01
MO Center= -2.8D-01, 3.0D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.163844 2 C s 130 -9.384535 5 C s
159 -8.788141 6 C s 103 7.817224 4 C py
39 6.141108 2 C s 131 5.987790 5 C px
314 -5.544331 13 H s 227 5.236222 9 O s
162 4.967837 6 C pz 14 -4.758165 1 O s
Vector 107 Occ=0.000000D+00 E= 4.401152D-01
MO Center= -8.8D-02, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.595060 8 C s 159 24.300255 6 C s
101 -20.669982 4 C s 130 17.944468 5 C s
97 -9.853476 4 C s 131 -8.016605 5 C px
200 -6.246079 8 C py 161 -5.252034 6 C py
227 5.039214 9 O s 39 4.057130 2 C s
Vector 108 Occ=0.000000D+00 E= 4.487209D-01
MO Center= 4.9D-01, 2.6D-01, -5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.055440 8 C s 132 7.198857 5 C py
101 -7.033439 4 C s 126 6.220877 5 C s
194 6.085692 8 C s 285 -5.979853 11 N s
227 -5.900087 9 O s 200 5.861946 8 C py
161 5.538911 6 C py 256 -5.445285 10 O s
Vector 109 Occ=0.000000D+00 E= 4.556654D-01
MO Center= -4.8D-01, 6.5D-01, 2.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.131477 3 O s 159 7.054627 6 C s
101 -6.852305 4 C s 43 -6.210608 2 C s
155 6.083841 6 C s 39 -4.778607 2 C s
103 4.637308 4 C py 162 4.606265 6 C pz
130 4.028869 5 C s 133 -3.750403 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.696604D-01
MO Center= -7.0D-02, 8.7D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.514462 6 C s 43 7.364967 2 C s
194 -6.398720 8 C s 133 -4.916411 5 C pz
39 4.637032 2 C s 227 4.151768 9 O s
14 -4.063214 1 O s 72 -3.917501 3 O s
162 3.900539 6 C pz 126 -3.853981 5 C s
Vector 111 Occ=0.000000D+00 E= 4.787376D-01
MO Center= -7.4D-01, 2.4D-01, -2.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.692861 2 C s 198 10.765117 8 C s
227 -7.917845 9 O s 14 -7.690577 1 O s
39 7.636957 2 C s 159 -6.410611 6 C s
155 6.234973 6 C s 97 6.127230 4 C s
130 -5.336309 5 C s 72 -4.647880 3 O s
Vector 112 Occ=0.000000D+00 E= 4.822365D-01
MO Center= 2.5D-01, 1.7D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.706705 4 C s 43 -13.733857 2 C s
159 -9.172474 6 C s 133 7.720869 5 C pz
161 -5.353161 6 C py 344 5.090508 16 H s
126 -4.968043 5 C s 198 -4.844007 8 C s
103 -4.669017 4 C py 39 -4.543321 2 C s
Vector 113 Occ=0.000000D+00 E= 4.995413D-01
MO Center= 4.5D-03, -9.8D-02, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.431420 8 C s 130 -14.091182 5 C s
159 -11.941022 6 C s 227 -8.505687 9 O s
194 8.341459 8 C s 161 8.089598 6 C py
43 6.140240 2 C s 200 5.599995 8 C py
285 5.206528 11 N s 256 -4.993404 10 O s
Vector 114 Occ=0.000000D+00 E= 5.207610D-01
MO Center= 1.8D+00, 1.6D-01, -2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.054460 2 C s 126 8.856825 5 C s
194 6.821040 8 C s 155 -6.571450 6 C s
256 -5.050124 10 O s 373 -5.066549 19 H s
14 -3.893442 1 O s 130 -3.872580 5 C s
198 3.788937 8 C s 39 3.405810 2 C s
center of mass
--------------
x = -0.13249062 y = -0.01751002 z = 0.08156546
moments of inertia (a.u.)
------------------
1491.388610762436 549.315354239163 440.759380853213
549.315354239163 1571.286369032423 -311.296271209124
440.759380853213 -311.296271209124 2269.615287977209
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.251242 3.126176 3.126176 -4.001111
1 0 1 0 0.146853 -0.846656 -0.846656 1.840165
1 0 0 1 -1.056473 -1.805082 -1.805082 2.553691
2 2 0 0 -41.151328 -342.880683 -342.880683 644.610037
2 1 1 0 4.293097 141.342961 141.342961 -278.392825
2 1 0 1 5.912167 114.497073 114.497073 -223.081979
2 0 2 0 -54.474459 -312.438700 -312.438700 570.402941
2 0 1 1 -6.589711 -77.196328 -77.196328 147.802945
2 0 0 2 -46.908309 -131.972186 -131.972186 217.036063
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.384688 0.238809 2.762443 0.000058 0.000072 -0.000025
2 C -3.042781 2.389138 1.453549 0.000001 0.000158 -0.000012
3 O -3.435932 4.418357 2.402230 -0.000032 -0.000100 -0.000043
4 C -2.089318 2.094365 -1.251340 -0.000028 -0.000177 -0.000203
5 C 0.809572 1.959272 -1.419163 -0.000227 -0.000217 -0.000043
6 C 2.117522 -0.189952 0.054805 -0.000051 0.000353 -0.000315
7 H 1.717369 0.039911 2.064580 -0.000018 -0.000084 0.000047
8 C 1.035410 -2.778760 -0.696758 -0.000387 -0.000101 0.000322
9 O -1.069722 -3.466378 -0.109387 0.000428 0.000210 -0.000125
10 O 2.569282 -4.202278 -2.074614 -0.000075 0.000183 0.000091
11 N 4.853021 -0.175966 -0.454307 0.000248 -0.000353 0.000108
12 H -2.854119 -1.234182 1.768858 -0.000044 -0.000139 0.000064
13 H -2.706198 3.765676 -2.276278 0.000080 0.000153 0.000174
14 H -2.941552 0.443576 -2.135964 -0.000030 -0.000012 0.000036
15 H 1.595720 3.732471 -0.715819 0.000111 -0.000041 0.000034
16 H 1.342531 1.806177 -3.408535 0.000011 0.000061 -0.000002
17 H 4.157656 -3.235779 -2.186018 0.000163 -0.000075 -0.000155
18 H 5.874747 -0.485111 1.130742 -0.000140 0.000176 -0.000115
19 H 5.427646 1.486733 -1.199655 -0.000067 -0.000068 0.000160
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.09 |
----------------------------------------
| WALL | 0.01 | 11.11 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -551.83517975 -4.4D-06 0.00049 0.00008 0.00796 0.03241 1599.0
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 1.34436 0.00008
2 Stretch 1 12 0.98125 0.00006
3 Stretch 2 3 1.20349 -0.00010
4 Stretch 2 4 1.52568 0.00000
5 Stretch 4 5 1.53826 -0.00000
6 Stretch 4 13 1.08763 0.00001
7 Stretch 4 14 1.08887 0.00001
8 Stretch 5 6 1.54303 -0.00014
9 Stretch 5 15 1.09182 0.00002
10 Stretch 5 16 1.09286 -0.00000
11 Stretch 6 7 1.09120 0.00004
12 Stretch 6 8 1.53714 -0.00028
13 Stretch 6 11 1.47244 0.00001
14 Stretch 8 9 1.21243 -0.00049
15 Stretch 8 10 1.32587 0.00003
16 Stretch 10 17 0.98567 0.00011
17 Stretch 11 18 1.01125 -0.00020
18 Stretch 11 19 1.01103 -0.00014
19 Bend 1 2 3 121.13425 -0.00005
20 Bend 1 2 4 116.18896 0.00008
21 Bend 2 1 12 110.96504 0.00014
22 Bend 2 4 5 112.87431 0.00001
23 Bend 2 4 13 106.58588 -0.00004
24 Bend 2 4 14 110.38913 -0.00002
25 Bend 3 2 4 122.66616 -0.00002
26 Bend 4 5 6 116.89741 -0.00001
27 Bend 4 5 15 108.68451 0.00005
28 Bend 4 5 16 108.44618 -0.00001
29 Bend 5 4 13 107.95763 -0.00002
30 Bend 5 4 14 110.54438 0.00002
31 Bend 5 6 7 108.87266 -0.00001
32 Bend 5 6 8 111.03919 -0.00004
33 Bend 5 6 11 110.16870 0.00014
34 Bend 6 5 15 106.87146 -0.00007
35 Bend 6 5 16 108.45347 0.00004
36 Bend 6 8 9 122.91705 -0.00005
37 Bend 6 8 10 114.87085 0.00003
38 Bend 6 11 18 111.90394 -0.00004
39 Bend 6 11 19 111.80397 -0.00005
40 Bend 7 6 8 106.21406 0.00000
41 Bend 7 6 11 111.62576 -0.00005
42 Bend 8 6 11 108.86710 -0.00004
43 Bend 8 10 17 105.07813 0.00020
44 Bend 9 8 10 122.20559 0.00002
45 Bend 13 4 14 108.28078 0.00004
46 Bend 15 5 16 107.08292 -0.00001
47 Bend 18 11 19 107.67144 -0.00001
48 Torsion 1 2 4 5 -86.74610 -0.00002
49 Torsion 1 2 4 13 154.90670 0.00003
50 Torsion 1 2 4 14 37.52794 0.00001
51 Torsion 2 4 5 6 58.73967 -0.00003
52 Torsion 2 4 5 15 -62.26353 0.00003
53 Torsion 2 4 5 16 -178.34791 0.00002
54 Torsion 3 2 1 12 -175.43193 -0.00001
55 Torsion 3 2 4 5 92.07906 -0.00001
56 Torsion 3 2 4 13 -26.26814 0.00003
57 Torsion 3 2 4 14 -143.64690 0.00001
58 Torsion 4 2 1 12 3.41263 -0.00001
59 Torsion 4 5 6 7 -61.60493 0.00002
60 Torsion 4 5 6 8 54.98860 -0.00001
61 Torsion 4 5 6 11 175.67837 0.00000
62 Torsion 5 6 8 9 -70.89550 0.00005
63 Torsion 5 6 8 10 108.19443 0.00002
64 Torsion 5 6 11 18 138.24611 -0.00003
65 Torsion 5 6 11 19 17.36634 0.00004
66 Torsion 6 5 4 13 176.28284 -0.00008
67 Torsion 6 5 4 14 -65.44920 -0.00003
68 Torsion 6 8 10 17 3.84906 -0.00001
69 Torsion 7 6 5 15 60.34782 0.00003
70 Torsion 7 6 5 16 175.48641 0.00000
71 Torsion 7 6 8 9 47.31934 0.00001
72 Torsion 7 6 8 10 -133.59073 -0.00002
73 Torsion 7 6 11 18 17.16124 -0.00008
74 Torsion 7 6 11 19 -103.71853 0.00000
75 Torsion 8 6 5 15 176.94134 -0.00001
76 Torsion 8 6 5 16 -67.92006 -0.00003
77 Torsion 8 6 11 18 -99.76896 -0.00003
78 Torsion 8 6 11 19 139.35127 0.00005
79 Torsion 9 8 6 11 167.64905 -0.00007
80 Torsion 9 8 10 17 -177.05382 -0.00004
81 Torsion 10 8 6 11 -13.26102 -0.00010
82 Torsion 11 6 5 15 -62.36889 0.00001
83 Torsion 11 6 5 16 52.76971 -0.00002
84 Torsion 13 4 5 15 55.27964 -0.00003
85 Torsion 13 4 5 16 -60.80474 -0.00004
86 Torsion 14 4 5 15 173.54759 0.00003
87 Torsion 14 4 5 16 57.46321 0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15346E-06
Largest S eigenvalue : 6.15346E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1583.3
Time prior to 1st pass: 1583.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351750717 -1.12D+03 2.76D-05 4.56D-05 1588.9
d= 0,ls=0.0,diis 2 -551.8351822758 -7.20D-06 3.71D-06 6.23D-07 1594.5
d= 0,ls=0.0,diis 3 -551.8351823277 -5.19D-08 1.66D-06 5.12D-07 1600.1
Total DFT energy = -551.835182327685
One electron energy = -1880.939629837626
Coulomb energy = 832.333023279135
Exchange-Corr. energy = -71.874466637768
Nuclear repulsion energy = 568.645890868574
Numeric. integr. density = 78.000039242493
Total iterative time = 16.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020423D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452874 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138587D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408470 10 O s 252 0.252306 10 O s
219 0.248959 9 O s 190 0.226958 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099450D+00
MO Center= -1.7D+00, 8.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400865 1 O s 64 0.261236 3 O s
10 0.244637 1 O s 35 0.230196 2 C s
68 0.157034 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056534D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413791 9 O s 248 -0.305569 10 O s
223 0.300072 9 O s 252 -0.194686 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018735D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402304 3 O s 6 -0.331501 1 O s
68 0.278093 3 O s 10 -0.211169 1 O s
Vector 15 Occ=2.000000D+00 E=-9.483883D-01
MO Center= 2.2D+00, -1.6D-02, -1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.432944 11 N s 151 0.224802 6 C s
281 0.223002 11 N s 273 -0.150482 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253904D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313961 5 C s 93 0.263936 4 C s
277 -0.175583 11 N s
Vector 17 Occ=2.000000D+00 E=-7.435468D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294740 6 C s 93 -0.264104 4 C s
277 -0.163379 11 N s 190 0.155709 8 C s
Vector 18 Occ=2.000000D+00 E=-6.736107D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297768 5 C s 190 -0.189022 8 C s
93 -0.175173 4 C s 35 -0.157107 2 C s
Vector 19 Occ=2.000000D+00 E=-6.367621D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.267952 10 O px 190 -0.197831 8 C s
245 0.183279 10 O px 253 0.175574 10 O px
Vector 20 Occ=2.000000D+00 E=-6.112427D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288389 1 O py 35 0.241658 2 C s
4 0.197110 1 O py 12 0.184199 1 O py
Vector 21 Occ=2.000000D+00 E=-5.653274D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157401 8 C s
Vector 22 Occ=2.000000D+00 E=-5.518287D-01
MO Center= 1.4D+00, 1.5D-01, -8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.169004 11 N pz 362 0.167306 18 H s
Vector 23 Occ=2.000000D+00 E=-5.286533D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205282 11 N px 152 0.188597 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128104D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172453 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998557D-01
MO Center= 1.2D-01, -4.3D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.186434 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781352D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192241 8 C px 223 0.182929 9 O s
220 -0.170079 9 O px 251 0.156169 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629669D-01
MO Center= -4.6D-01, -9.8D-02, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.242629 4 C s 159 -0.184070 6 C s
9 -0.154032 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572251D-01
MO Center= -8.0D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163330 3 O s 36 0.159855 2 C px
Vector 29 Occ=2.000000D+00 E=-4.464810D-01
MO Center= -5.9D-01, 9.0D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.181774 3 O s 66 0.168580 3 O py
250 0.151015 10 O py
Vector 30 Occ=2.000000D+00 E=-4.232488D-01
MO Center= -4.8D-02, -1.1D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145786 5 C pz 251 0.132410 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.085872D-01
MO Center= -2.3D-01, 6.1D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.219007 6 C s 198 -0.204652 8 C s
130 0.201155 5 C s 250 0.174886 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977724D-01
MO Center= -9.7D-02, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.169318 8 C s
Vector 33 Occ=2.000000D+00 E=-3.877147D-01
MO Center= -1.1D-01, 4.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188274 5 C px 94 0.174938 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641580D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244146 1 O pz 13 0.195250 1 O pz
5 0.169286 1 O pz 10 0.164929 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513666D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.329831 4 C s 159 -0.306354 6 C s
222 -0.262596 9 O pz 251 0.247466 10 O pz
226 -0.232224 9 O pz 255 0.226849 10 O pz
130 -0.192256 5 C s 218 -0.179381 9 O pz
247 0.168717 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351238D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.196925 11 N pz 279 0.194832 11 N py
283 0.192780 11 N py 221 0.190680 9 O py
284 0.185924 11 N pz 225 0.178079 9 O py
281 -0.160145 11 N s
Vector 37 Occ=2.000000D+00 E=-3.199540D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280725 3 O px 7 0.264789 1 O px
11 0.254366 1 O px 69 -0.242712 3 O px
61 -0.191934 3 O px 3 0.181615 1 O px
Vector 38 Occ=2.000000D+00 E=-2.988254D-01
MO Center= 6.2D-01, -8.4D-01, -9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253794 9 O py 225 0.241028 9 O py
217 0.176213 9 O py 279 -0.163590 11 N py
283 -0.157005 11 N py
Vector 39 Occ=2.000000D+00 E=-2.761031D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.439500 4 C s 67 -0.346624 3 O pz
71 -0.315535 3 O pz 159 -0.256577 6 C s
63 -0.240040 3 O pz 43 -0.191113 2 C s
Vector 40 Occ=0.000000D+00 E=-3.803924D-02
MO Center= 2.2D+00, 2.2D-01, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.378762 6 C s 130 1.167285 5 C s
43 1.108998 2 C s 364 -0.756294 18 H s
160 0.691639 6 C px 334 -0.634096 15 H s
178 -0.603475 7 H s 374 -0.585016 19 H s
155 0.486879 6 C s 281 0.458058 11 N s
Vector 41 Occ=0.000000D+00 E=-3.259809D-02
MO Center= 1.3D+00, -9.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.618745 6 C s 374 -0.538500 19 H s
364 -0.509950 18 H s 130 0.485204 5 C s
160 0.403262 6 C px 197 -0.372301 8 C pz
281 0.370989 11 N s 162 -0.368600 6 C pz
178 0.360577 7 H s 344 -0.339249 16 H s
Vector 42 Occ=0.000000D+00 E=-1.458505D-02
MO Center= 1.3D-01, 9.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.857968 4 C s 344 -1.636298 16 H s
198 1.286072 8 C s 314 -1.103455 13 H s
159 -1.021826 6 C s 178 0.840063 7 H s
364 0.803833 18 H s 133 -0.774104 5 C pz
161 0.552990 6 C py 162 -0.432032 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.588107D-04
MO Center= 1.4D+00, 4.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.238420 8 C s 374 1.667732 19 H s
178 -1.566532 7 H s 130 -1.217810 5 C s
334 1.128552 15 H s 324 -1.087107 14 H s
162 0.948347 6 C pz 161 0.906197 6 C py
133 -0.865480 5 C pz 200 0.766085 8 C py
Vector 44 Occ=0.000000D+00 E= 6.079182D-03
MO Center= -1.1D+00, 1.4D+00, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.787619 4 C s 198 2.064341 8 C s
178 -1.522302 7 H s 314 -1.495150 13 H s
43 1.212404 2 C s 131 1.214960 5 C px
159 -1.053324 6 C s 334 -1.052382 15 H s
162 0.900853 6 C pz 103 0.756698 4 C py
Vector 45 Occ=0.000000D+00 E= 6.686362D-03
MO Center= 1.6D+00, -3.5D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.416123 8 C s 354 -1.935677 17 H s
159 -1.829594 6 C s 130 -1.784140 5 C s
344 -1.296889 16 H s 161 1.191356 6 C py
178 1.130924 7 H s 334 1.024607 15 H s
199 0.950062 8 C px 314 0.919276 13 H s
Vector 46 Occ=0.000000D+00 E= 2.719080D-02
MO Center= 1.1D+00, 4.8D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.405921 4 C s 159 -3.489987 6 C s
160 2.563552 6 C px 364 -2.230848 18 H s
178 2.110083 7 H s 314 -1.845645 13 H s
334 1.793405 15 H s 132 -1.656297 5 C py
43 -1.578527 2 C s 131 1.254693 5 C px
Vector 47 Occ=0.000000D+00 E= 3.209472D-02
MO Center= -3.4D-01, 3.7D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.756433 6 C s 101 6.456759 4 C s
130 -4.220753 5 C s 324 -3.656187 14 H s
344 2.966725 16 H s 103 -2.846193 4 C py
314 2.820117 13 H s 198 2.788757 8 C s
374 -2.208181 19 H s 131 1.855698 5 C px
Vector 48 Occ=0.000000D+00 E= 3.392780D-02
MO Center= 8.8D-01, 4.1D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.071609 16 H s 198 3.825720 8 C s
314 -3.136288 13 H s 334 -2.702163 15 H s
130 -2.598939 5 C s 43 2.359333 2 C s
178 2.332638 7 H s 133 2.316545 5 C pz
354 -2.204055 17 H s 101 -2.190604 4 C s
Vector 49 Occ=0.000000D+00 E= 4.393110D-02
MO Center= 2.4D-01, -5.9D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.040417 2 C s 101 -5.903850 4 C s
198 5.895053 8 C s 130 -4.535684 5 C s
334 3.875077 15 H s 324 3.301808 14 H s
161 3.201780 6 C py 103 2.760669 4 C py
314 -2.389282 13 H s 304 -2.340608 12 H s
Vector 50 Occ=0.000000D+00 E= 5.241020D-02
MO Center= 2.3D-01, -7.9D-02, -1.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.870379 5 C px 43 3.772775 2 C s
334 3.587503 15 H s 178 -3.479704 7 H s
132 -3.187491 5 C py 324 3.055133 14 H s
162 2.712239 6 C pz 103 2.640472 4 C py
102 2.472540 4 C px 160 -2.287630 6 C px
Vector 51 Occ=0.000000D+00 E= 6.100930D-02
MO Center= 4.2D-01, 5.8D-01, 2.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.212835 2 C s 285 -4.447573 11 N s
160 3.534734 6 C px 101 -3.384460 4 C s
159 3.247650 6 C s 314 2.923016 13 H s
364 -2.742513 18 H s 344 -2.689935 16 H s
130 2.527049 5 C s 131 2.449105 5 C px
Vector 52 Occ=0.000000D+00 E= 7.357767D-02
MO Center= 9.6D-01, 2.1D-01, 7.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.679041 11 N s 178 4.794782 7 H s
101 -4.695001 4 C s 160 -4.245105 6 C px
130 -3.108826 5 C s 374 3.061476 19 H s
131 -2.902500 5 C px 162 -2.417697 6 C pz
198 -2.274574 8 C s 200 -1.734881 8 C py
Vector 53 Occ=0.000000D+00 E= 8.255554D-02
MO Center= -9.0D-01, 6.3D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.276781 4 C s 43 -10.108286 2 C s
45 3.198278 2 C py 104 2.965298 4 C pz
46 2.847289 2 C pz 159 -2.849181 6 C s
103 -2.715745 4 C py 200 -2.689095 8 C py
160 -2.606358 6 C px 324 -2.567672 14 H s
Vector 54 Occ=0.000000D+00 E= 8.508959D-02
MO Center= 1.7D-01, -3.1D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.719259 4 C s 159 -8.149037 6 C s
160 -5.646505 6 C px 43 -4.286430 2 C s
131 3.692503 5 C px 130 -3.460513 5 C s
285 3.475639 11 N s 324 3.417201 14 H s
314 -3.048472 13 H s 178 2.178399 7 H s
Vector 55 Occ=0.000000D+00 E= 8.772915D-02
MO Center= 7.7D-02, 4.3D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.807809 8 C s 43 6.267291 2 C s
161 5.176493 6 C py 104 -4.865828 4 C pz
130 -3.830975 5 C s 101 -2.681884 4 C s
324 -2.622941 14 H s 199 2.329008 8 C px
159 -2.156956 6 C s 200 2.037795 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247729D-02
MO Center= 3.6D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.447693 8 C s 159 -7.367470 6 C s
130 -6.697061 5 C s 200 4.488854 8 C py
43 4.352996 2 C s 101 3.725915 4 C s
102 2.051975 4 C px 201 1.819449 8 C pz
160 1.724276 6 C px 227 -1.625209 9 O s
Vector 57 Occ=0.000000D+00 E= 9.850974D-02
MO Center= -3.9D-01, 6.9D-01, 5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.109105 8 C s 43 8.694412 2 C s
101 -8.226728 4 C s 130 -5.331770 5 C s
161 5.182306 6 C py 46 -3.658853 2 C pz
200 2.579104 8 C py 314 -2.304039 13 H s
131 -2.157468 5 C px 104 -1.847496 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.025180D-01
MO Center= 1.1D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.794001 4 C s 131 5.483258 5 C px
334 -4.564839 15 H s 159 -4.504254 6 C s
198 3.972940 8 C s 344 -3.832037 16 H s
43 3.722000 2 C s 314 -2.690509 13 H s
103 2.404179 4 C py 178 1.951051 7 H s
Vector 59 Occ=0.000000D+00 E= 1.056903D-01
MO Center= 1.6D-01, -4.7D-01, -5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.676796 4 C s 159 -14.836464 6 C s
198 12.476065 8 C s 130 -10.529804 5 C s
162 7.503463 6 C pz 160 -6.175390 6 C px
285 5.275249 11 N s 131 5.096796 5 C px
43 -4.725010 2 C s 178 -4.601849 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102694D-01
MO Center= 8.4D-01, 5.2D-02, 9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.225539 6 C s 101 -12.090849 4 C s
130 9.503369 5 C s 43 8.971726 2 C s
178 -7.670658 7 H s 198 -5.109084 8 C s
162 3.982522 6 C pz 131 -3.351822 5 C px
102 -2.585968 4 C px 200 -2.386060 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178392D-01
MO Center= 6.5D-01, -7.0D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.946984 8 C s 43 -10.918352 2 C s
161 7.659283 6 C py 159 -6.492693 6 C s
101 6.063819 4 C s 104 5.689617 4 C pz
131 -5.377514 5 C px 130 -5.321761 5 C s
133 -4.782943 5 C pz 178 4.265953 7 H s
Vector 62 Occ=0.000000D+00 E= 1.285995D-01
MO Center= -2.5D-01, 1.2D+00, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.488241 4 C s 178 -7.476551 7 H s
162 6.586943 6 C pz 334 6.524207 15 H s
132 -6.097573 5 C py 133 -5.060625 5 C pz
344 -5.016338 16 H s 198 -4.504971 8 C s
131 4.036573 5 C px 44 2.954132 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302648D-01
MO Center= 8.1D-02, 5.2D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.385600 8 C s 159 -16.401973 6 C s
130 -14.708743 5 C s 101 9.182133 4 C s
161 7.774534 6 C py 103 -6.160006 4 C py
314 5.869756 13 H s 200 5.825795 8 C py
334 -5.356664 15 H s 132 4.829626 5 C py
Vector 64 Occ=0.000000D+00 E= 1.336692D-01
MO Center= 3.2D-01, 3.3D-01, 3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.057157 6 C s 43 -7.836490 2 C s
131 -7.817517 5 C px 102 -6.483738 4 C px
130 6.292740 5 C s 101 -5.855928 4 C s
285 -5.859326 11 N s 160 5.723369 6 C px
46 5.249294 2 C pz 103 4.607125 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376133D-01
MO Center= 5.9D-01, 2.8D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.168102 4 C s 162 5.189878 6 C pz
344 -4.142021 16 H s 160 3.901483 6 C px
324 -3.860113 14 H s 178 -3.545633 7 H s
133 -3.437539 5 C pz 354 3.112038 17 H s
45 3.035002 2 C py 199 -2.956111 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415215D-01
MO Center= -7.4D-01, 3.2D-02, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.638954 8 C s 324 10.662004 14 H s
161 9.572613 6 C py 133 -6.826137 5 C pz
130 -6.455510 5 C s 199 5.226901 8 C px
43 -5.036656 2 C s 103 4.902207 4 C py
344 -4.862914 16 H s 178 -4.789081 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442728D-01
MO Center= 2.5D-01, 6.8D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.309843 4 C s 159 -15.668294 6 C s
130 -10.488794 5 C s 198 9.792097 8 C s
160 4.653982 6 C px 344 4.380723 16 H s
314 -4.097895 13 H s 102 2.510451 4 C px
199 2.324136 8 C px 162 2.138217 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486478D-01
MO Center= 3.3D-01, -3.8D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.560410 4 C s 43 -22.222991 2 C s
46 6.770658 2 C pz 104 6.417602 4 C pz
159 -6.067166 6 C s 130 4.858602 5 C s
314 3.641790 13 H s 324 -3.144724 14 H s
198 -3.126398 8 C s 44 -3.016511 2 C px
Vector 69 Occ=0.000000D+00 E= 1.516488D-01
MO Center= 9.6D-01, -3.2D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.842512 5 C s 198 -10.442669 8 C s
159 8.349921 6 C s 43 -8.201232 2 C s
285 -5.060355 11 N s 160 4.173820 6 C px
101 3.531476 4 C s 131 -3.310279 5 C px
200 -2.959412 8 C py 161 -2.894138 6 C py
Vector 70 Occ=0.000000D+00 E= 1.578208D-01
MO Center= -3.0D-01, 6.3D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.244291 2 C s 130 -8.284404 5 C s
132 -7.785990 5 C py 102 7.548273 4 C px
334 7.538408 15 H s 304 -5.849280 12 H s
159 -5.636898 6 C s 45 -5.487147 2 C py
324 5.102380 14 H s 101 -4.805844 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594495D-01
MO Center= 6.2D-02, 6.6D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.554619 2 C s 198 -14.560697 8 C s
161 -9.496659 6 C py 102 8.286273 4 C px
103 -6.716940 4 C py 314 6.211908 13 H s
133 5.852513 5 C pz 46 -5.164849 2 C pz
104 -4.617302 4 C pz 160 4.325987 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758805D-01
MO Center= 1.8D+00, 1.1D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.266580 2 C s 101 -5.840897 4 C s
178 -5.777161 7 H s 159 4.221133 6 C s
364 4.084453 18 H s 288 -3.823116 11 N pz
162 3.326315 6 C pz 104 -3.255725 4 C pz
314 -2.933149 13 H s 131 -2.559742 5 C px
Vector 73 Occ=0.000000D+00 E= 1.816200D-01
MO Center= 8.9D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.950313 6 C s 130 17.169910 5 C s
43 -14.816074 2 C s 198 -14.499759 8 C s
101 -11.499203 4 C s 131 -10.210191 5 C px
102 -8.529158 4 C px 178 -4.961174 7 H s
104 4.741061 4 C pz 46 3.811791 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913802D-01
MO Center= 7.2D-02, 4.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.751999 4 C s 159 -28.651856 6 C s
131 17.947559 5 C px 43 -14.209585 2 C s
132 -11.313500 5 C py 102 11.190386 4 C px
285 10.230935 11 N s 130 -9.624677 5 C s
162 9.161793 6 C pz 198 -6.777065 8 C s
Vector 75 Occ=0.000000D+00 E= 1.985173D-01
MO Center= -3.2D-01, 2.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.841674 4 C s 159 -20.145826 6 C s
198 18.357564 8 C s 130 -11.433514 5 C s
131 8.482677 5 C px 43 -7.205733 2 C s
162 6.490127 6 C pz 104 5.667068 4 C pz
178 -5.243077 7 H s 102 4.819987 4 C px
Vector 76 Occ=0.000000D+00 E= 2.053705D-01
MO Center= 1.9D-01, -1.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.578211 4 C s 43 -18.434910 2 C s
198 -16.559946 8 C s 161 -12.280703 6 C py
131 9.141301 5 C px 130 9.040671 5 C s
162 6.769526 6 C pz 133 5.731717 5 C pz
159 -4.976753 6 C s 132 -4.881646 5 C py
Vector 77 Occ=0.000000D+00 E= 2.095967D-01
MO Center= 1.1D+00, -7.9D-02, -4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.508962 8 C s 101 10.533981 4 C s
162 7.440641 6 C pz 43 -7.291317 2 C s
161 6.830591 6 C py 159 -6.660093 6 C s
285 -6.372849 11 N s 178 -6.000121 7 H s
199 5.376980 8 C px 160 4.660023 6 C px
Vector 78 Occ=0.000000D+00 E= 2.158593D-01
MO Center= -7.8D-02, 4.5D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.450336 4 C s 43 -17.458191 2 C s
198 -10.156630 8 C s 104 9.897479 4 C pz
132 -8.583858 5 C py 133 -8.187057 5 C pz
130 5.691728 5 C s 334 5.584160 15 H s
344 -4.898265 16 H s 200 -4.029703 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242670D-01
MO Center= 1.2D-01, 4.0D-01, 4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.489620 8 C s 159 -15.695885 6 C s
130 -13.340897 5 C s 161 12.689051 6 C py
101 12.439962 4 C s 285 -6.136515 11 N s
200 5.999354 8 C py 103 5.451270 4 C py
43 -4.288736 2 C s 160 4.113093 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289588D-01
MO Center= -3.6D-01, -6.1D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.393101 4 C s 159 -8.507199 6 C s
198 -8.079868 8 C s 161 -7.588636 6 C py
131 7.038941 5 C px 133 6.078004 5 C pz
102 5.171579 4 C px 178 4.670030 7 H s
162 -4.288146 6 C pz 194 3.433523 8 C s
Vector 81 Occ=0.000000D+00 E= 2.374592D-01
MO Center= 7.3D-01, -1.8D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.405357 6 C s 198 -12.168425 8 C s
101 -10.663777 4 C s 130 10.462813 5 C s
43 9.891533 2 C s 161 -6.507428 6 C py
126 -4.514713 5 C s 103 4.286161 4 C py
285 -3.854601 11 N s 104 -3.767334 4 C pz
Vector 82 Occ=0.000000D+00 E= 2.412878D-01
MO Center= -3.8D-01, 1.0D+00, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.889241 2 C s 130 -19.170058 5 C s
159 -15.140828 6 C s 131 13.108671 5 C px
102 11.235703 4 C px 104 -10.055792 4 C pz
46 -9.176064 2 C pz 198 8.370856 8 C s
101 -6.557570 4 C s 44 5.942600 2 C px
Vector 83 Occ=0.000000D+00 E= 2.504581D-01
MO Center= 4.3D-01, -2.7D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.592347 6 C s 101 -14.996898 4 C s
130 11.114407 5 C s 285 -10.649483 11 N s
132 -6.548987 5 C py 103 6.505154 4 C py
198 -6.187752 8 C s 178 -5.921297 7 H s
160 5.745150 6 C px 43 5.609420 2 C s
Vector 84 Occ=0.000000D+00 E= 2.619503D-01
MO Center= 1.4D-01, -3.7D-02, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.943801 8 C s 43 -9.555413 2 C s
101 8.112168 4 C s 162 6.880807 6 C pz
178 -6.647065 7 H s 104 5.785999 4 C pz
161 4.974998 6 C py 155 4.519199 6 C s
159 -4.064756 6 C s 126 -3.773810 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710067D-01
MO Center= -3.3D-02, -1.0D+00, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -28.989108 8 C s 159 26.958164 6 C s
101 -24.257134 4 C s 130 20.716283 5 C s
200 -8.305488 8 C py 285 -7.517085 11 N s
43 6.124077 2 C s 126 5.491722 5 C s
161 -5.166556 6 C py 227 4.316315 9 O s
Vector 86 Occ=0.000000D+00 E= 2.731567D-01
MO Center= -6.3D-01, -1.7D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.100204 4 C s 159 -18.756106 6 C s
43 -15.205489 2 C s 131 7.744484 5 C px
132 -7.376509 5 C py 103 7.007351 4 C py
130 -6.915566 5 C s 104 6.228691 4 C pz
285 6.174035 11 N s 324 5.566919 14 H s
Vector 87 Occ=0.000000D+00 E= 2.782217D-01
MO Center= 4.5D-01, -4.6D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.148817 4 C s 159 -18.435097 6 C s
43 -17.098604 2 C s 285 16.230797 11 N s
198 15.786621 8 C s 160 -14.330273 6 C px
130 -12.665553 5 C s 162 12.239203 6 C pz
199 8.782235 8 C px 161 6.758754 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831506D-01
MO Center= 4.6D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.260690 4 C s 159 -19.501108 6 C s
198 13.539071 8 C s 130 -10.983488 5 C s
43 -8.191815 2 C s 162 7.169014 6 C pz
200 6.349465 8 C py 131 5.835849 5 C px
161 5.623941 6 C py 132 -4.117010 5 C py
Vector 89 Occ=0.000000D+00 E= 2.865380D-01
MO Center= -5.2D-02, 1.9D-01, 6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.125660 8 C s 130 -8.348566 5 C s
159 -7.960614 6 C s 161 6.109548 6 C py
103 -5.817620 4 C py 43 4.891829 2 C s
131 -4.258848 5 C px 126 -4.222653 5 C s
133 -3.719607 5 C pz 285 3.485677 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912456D-01
MO Center= -1.2D+00, 1.5D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.972246 4 C s 159 -16.666295 6 C s
198 15.643302 8 C s 130 -11.512281 5 C s
43 -11.356438 2 C s 160 6.569872 6 C px
161 5.774590 6 C py 200 4.472468 8 C py
303 3.564229 12 H s 285 3.282542 11 N s
Vector 91 Occ=0.000000D+00 E= 2.982922D-01
MO Center= -1.4D-01, -1.2D+00, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.581208 4 C s 159 -8.406571 6 C s
285 7.376307 11 N s 162 7.003352 6 C pz
130 -5.731505 5 C s 303 -3.794923 12 H s
14 3.285615 1 O s 199 -3.251788 8 C px
201 -3.237151 8 C pz 43 -3.156689 2 C s
Vector 92 Occ=0.000000D+00 E= 3.040730D-01
MO Center= -9.8D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.172189 4 C s 43 -29.552703 2 C s
159 -20.295800 6 C s 198 9.574923 8 C s
104 8.401716 4 C pz 46 6.985135 2 C pz
103 -6.231090 4 C py 162 6.050545 6 C pz
324 -5.119415 14 H s 45 4.894500 2 C py
Vector 93 Occ=0.000000D+00 E= 3.141331D-01
MO Center= -5.0D-01, 2.0D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.375259 8 C s 101 14.135664 4 C s
43 -12.145217 2 C s 159 -10.710805 6 C s
160 -9.406680 6 C px 161 8.222455 6 C py
162 7.562680 6 C pz 130 -7.056807 5 C s
103 5.312033 4 C py 39 4.716384 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165137D-01
MO Center= -7.9D-01, -4.5D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.269082 4 C s 159 -8.987546 6 C s
162 7.655906 6 C pz 102 6.804452 4 C px
131 5.846137 5 C px 103 -4.694974 4 C py
201 -4.620011 8 C pz 314 4.116686 13 H s
285 -3.362266 11 N s 161 -3.303850 6 C py
Vector 95 Occ=0.000000D+00 E= 3.217244D-01
MO Center= -8.4D-01, -2.2D-01, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.187185 8 C s 101 14.312208 4 C s
159 -12.450626 6 C s 160 9.864552 6 C px
130 -8.844233 5 C s 285 -6.346833 11 N s
161 6.243469 6 C py 256 -5.464561 10 O s
103 4.147469 4 C py 303 -3.211866 12 H s
Vector 96 Occ=0.000000D+00 E= 3.326976D-01
MO Center= -1.3D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.777014 4 C s 159 -10.200824 6 C s
178 6.927094 7 H s 162 -5.412908 6 C pz
198 4.884635 8 C s 102 4.311682 4 C px
160 4.215154 6 C px 46 -4.053293 2 C pz
285 -3.820660 11 N s 334 -3.361506 15 H s
Vector 97 Occ=0.000000D+00 E= 3.410232D-01
MO Center= -4.4D-01, 5.5D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.720551 11 N s 43 15.677497 2 C s
130 -10.216878 5 C s 160 -9.259765 6 C px
131 7.111794 5 C px 159 -6.773716 6 C s
303 5.701144 12 H s 104 -4.999354 4 C pz
102 4.861428 4 C px 14 -4.560441 1 O s
Vector 98 Occ=0.000000D+00 E= 3.549394D-01
MO Center= -3.8D-01, 7.3D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.269199 2 C s 130 -7.030395 5 C s
72 -6.352922 3 O s 101 -4.927806 4 C s
159 -4.635019 6 C s 131 4.273177 5 C px
102 4.080722 4 C px 324 4.055955 14 H s
162 3.814483 6 C pz 103 3.785091 4 C py
Vector 99 Occ=0.000000D+00 E= 3.618078D-01
MO Center= -3.7D-02, 2.8D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.681913 5 C s 43 -23.251953 2 C s
159 22.344163 6 C s 198 -21.831808 8 C s
101 17.839681 4 C s 178 -7.406923 7 H s
46 7.118704 2 C pz 132 -6.992759 5 C py
161 -6.727356 6 C py 177 -6.376505 7 H s
Vector 100 Occ=0.000000D+00 E= 3.669604D-01
MO Center= 1.5D-01, -3.1D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.748922 4 C s 159 -12.532801 6 C s
198 -10.315205 8 C s 285 7.769496 11 N s
256 7.617153 10 O s 43 -7.428831 2 C s
131 7.033341 5 C px 102 6.194667 4 C px
132 -5.081786 5 C py 162 4.648712 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.813199D-01
MO Center= -7.4D-01, 6.9D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.160290 8 C s 130 10.945347 5 C s
159 10.735141 6 C s 43 9.066124 2 C s
161 -8.087886 6 C py 162 -7.416405 6 C pz
14 -7.064076 1 O s 103 -6.826760 4 C py
132 5.980744 5 C py 133 5.158654 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.859623D-01
MO Center= 2.5D-01, -7.0D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.828430 4 C s 159 -21.335961 6 C s
198 -16.653180 8 C s 256 15.136164 10 O s
285 12.344985 11 N s 131 11.014877 5 C px
102 8.852791 4 C px 130 -8.244039 5 C s
162 7.666773 6 C pz 353 -7.591379 17 H s
Vector 103 Occ=0.000000D+00 E= 3.925364D-01
MO Center= -1.1D-01, -3.1D-01, 9.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.213355 4 C s 43 -16.847163 2 C s
159 -12.482646 6 C s 198 -10.449050 8 C s
14 8.023583 1 O s 131 6.526388 5 C px
303 -6.300679 12 H s 285 6.261812 11 N s
39 -6.061147 2 C s 133 6.057441 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.956939D-01
MO Center= -6.0D-01, 2.1D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.237538 4 C s 159 -23.211138 6 C s
131 13.640492 5 C px 285 13.556107 11 N s
102 12.108424 4 C px 14 -10.978229 1 O s
198 -10.417628 8 C s 130 -9.926539 5 C s
43 9.862841 2 C s 132 -6.859317 5 C py
Vector 105 Occ=0.000000D+00 E= 4.146425D-01
MO Center= -1.8D-02, -4.2D-01, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.076891 2 C s 285 -13.613992 11 N s
101 -12.379417 4 C s 14 -10.129079 1 O s
160 8.510775 6 C px 256 5.852453 10 O s
199 -5.663662 8 C px 303 5.631951 12 H s
46 -4.346945 2 C pz 104 -4.052262 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.292887D-01
MO Center= -2.8D-01, 3.0D-01, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.169883 2 C s 130 -9.452775 5 C s
159 -8.879562 6 C s 103 7.806657 4 C py
39 6.117284 2 C s 131 6.036182 5 C px
314 -5.546922 13 H s 227 5.248576 9 O s
162 4.989962 6 C pz 14 -4.741947 1 O s
Vector 107 Occ=0.000000D+00 E= 4.401455D-01
MO Center= -9.2D-02, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.676525 8 C s 159 24.193804 6 C s
101 -20.640598 4 C s 130 17.951740 5 C s
97 -9.855972 4 C s 131 -7.985440 5 C px
200 -6.266479 8 C py 161 -5.281496 6 C py
227 5.077179 9 O s 39 4.065654 2 C s
Vector 108 Occ=0.000000D+00 E= 4.486405D-01
MO Center= 4.9D-01, 2.6D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.020660 8 C s 132 7.224671 5 C py
101 -7.017450 4 C s 126 6.227200 5 C s
194 6.121828 8 C s 285 -5.967559 11 N s
227 -5.931039 9 O s 200 5.858667 8 C py
161 5.515591 6 C py 256 -5.446053 10 O s
Vector 109 Occ=0.000000D+00 E= 4.556512D-01
MO Center= -4.7D-01, 6.5D-01, 2.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.116616 3 O s 159 7.095835 6 C s
101 -6.799908 4 C s 43 -6.314538 2 C s
155 6.074310 6 C s 39 -4.808509 2 C s
162 4.633283 6 C pz 103 4.602274 4 C py
130 4.097403 5 C s 133 -3.729119 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.696139D-01
MO Center= -7.1D-02, 8.7D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.491823 6 C s 43 7.286156 2 C s
194 -6.365824 8 C s 133 -4.905137 5 C pz
39 4.646014 2 C s 227 4.127671 9 O s
14 -4.045051 1 O s 72 -3.929653 3 O s
162 3.907709 6 C pz 103 -3.834478 4 C py
Vector 111 Occ=0.000000D+00 E= 4.786352D-01
MO Center= -7.3D-01, 2.5D-01, -3.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.568994 2 C s 198 10.777813 8 C s
227 -7.889382 9 O s 14 -7.668429 1 O s
39 7.593107 2 C s 159 -6.554780 6 C s
155 6.257620 6 C s 97 6.129430 4 C s
130 -5.358612 5 C s 72 -4.668386 3 O s
Vector 112 Occ=0.000000D+00 E= 4.821006D-01
MO Center= 2.4D-01, 1.6D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.809322 4 C s 43 -13.943541 2 C s
159 -9.122554 6 C s 133 7.726274 5 C pz
161 -5.399976 6 C py 344 5.099798 16 H s
198 -5.015038 8 C s 126 -4.926638 5 C s
103 -4.720012 4 C py 39 -4.639955 2 C s
Vector 113 Occ=0.000000D+00 E= 4.993978D-01
MO Center= 2.8D-03, -9.7D-02, -4.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.363830 8 C s 130 -14.081503 5 C s
159 -11.912523 6 C s 227 -8.448394 9 O s
194 8.291029 8 C s 161 8.079364 6 C py
43 6.034326 2 C s 200 5.576552 8 C py
285 5.221439 11 N s 256 -4.982873 10 O s
Vector 114 Occ=0.000000D+00 E= 5.209238D-01
MO Center= 1.8D+00, 1.3D-01, -2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.744866 2 C s 126 8.750058 5 C s
194 7.090693 8 C s 155 -6.345179 6 C s
373 -5.091041 19 H s 256 -4.989897 10 O s
198 4.441678 8 C s 130 -3.943732 5 C s
14 -3.648357 1 O s 39 3.486006 2 C s
center of mass
--------------
x = -0.13321115 y = -0.01723288 z = 0.08140488
moments of inertia (a.u.)
------------------
1491.659837931622 549.846785535865 440.942046820627
549.846785535865 1571.629126312164 -311.343252563480
440.942046820627 -311.343252563480 2270.753123431408
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.254125 3.152292 3.152292 -4.050458
1 0 1 0 0.146426 -0.856353 -0.856353 1.859133
1 0 0 1 -1.055570 -1.798889 -1.798889 2.542208
2 2 0 0 -41.157812 -343.040881 -343.040881 644.923951
2 1 1 0 4.296351 141.479439 141.479439 -278.662527
2 1 0 1 5.918131 114.547748 114.547748 -223.177366
2 0 2 0 -54.481375 -312.569913 -312.569913 570.658452
2 0 1 1 -6.586689 -77.210420 -77.210420 147.834151
2 0 0 2 -46.909456 -131.901950 -131.901950 216.894444
Line search:
step= 1.00 grad=-4.1D-06 hess= 1.5D-06 energy= -551.835182 mode=accept
new step= 1.00 predicted energy= -551.835182
--------
Step 22
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.79108145 0.12731015 1.46168214
2 C 6.0000 -1.61132146 1.26505951 0.76869780
3 O 8.0000 -1.82103577 2.33902218 1.26969657
4 C 6.0000 -1.10545204 1.10815769 -0.66194741
5 C 6.0000 0.42870736 1.03701298 -0.74938821
6 C 6.0000 1.12079639 -0.10103055 0.02995321
7 H 1.0000 0.91013687 0.02001994 1.09369253
8 C 6.0000 0.54782153 -1.47073058 -0.36868145
9 O 8.0000 -0.56596669 -1.83521775 -0.05690592
10 O 8.0000 1.35900171 -2.22366585 -1.09881531
11 N 7.0000 2.56804109 -0.09274369 -0.24143908
12 H 1.0000 -1.50938664 -0.65155459 0.93550511
13 H 1.0000 -1.43197423 1.99138157 -1.20625092
14 H 1.0000 -1.55542900 0.23384262 -1.12965011
15 H 1.0000 0.84385959 1.97551944 -0.37664071
16 H 1.0000 0.71126285 0.95616244 -1.80204129
17 H 1.0000 2.19903330 -1.71146407 -1.15722917
18 H 1.0000 3.11029427 -0.25892289 0.59602946
19 H 1.0000 2.87185206 0.78762787 -0.63512594
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.6458908686
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.0504579820 1.8591325525 2.5422083667
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15346E-06
Largest S eigenvalue : 6.15346E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1600.3
Time prior to 1st pass: 1600.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351823625 -1.12D+03 1.63D-06 1.38D-07 1605.9
d= 0,ls=0.0,diis 2 -551.8351823250 3.75D-08 3.39D-06 5.72D-07 1611.6
Total DFT energy = -551.835182325045
One electron energy = -1880.939270336161
Coulomb energy = 832.332628735744
Exchange-Corr. energy = -71.874431593202
Nuclear repulsion energy = 568.645890868574
Numeric. integr. density = 78.000039243415
Total iterative time = 11.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020425D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452874 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138589D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408581 10 O s 252 0.252373 10 O s
219 0.248769 9 O s 190 0.226957 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099460D+00
MO Center= -1.7D+00, 8.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400995 1 O s 64 0.261071 3 O s
10 0.244716 1 O s 35 0.230175 2 C s
68 0.156922 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056499D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413847 9 O s 248 -0.305413 10 O s
223 0.300101 9 O s 252 -0.194587 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018722D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402381 3 O s 6 -0.331359 1 O s
68 0.278138 3 O s 10 -0.211079 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484056D-01
MO Center= 2.2D+00, -1.6D-02, -1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.432927 11 N s 151 0.224828 6 C s
281 0.222995 11 N s 273 -0.150476 11 N s
Vector 16 Occ=2.000000D+00 E=-8.254082D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313960 5 C s 93 0.263922 4 C s
277 -0.175609 11 N s
Vector 17 Occ=2.000000D+00 E=-7.435687D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294738 6 C s 93 -0.264106 4 C s
277 -0.163393 11 N s 190 0.155706 8 C s
Vector 18 Occ=2.000000D+00 E=-6.736287D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297779 5 C s 190 -0.188988 8 C s
93 -0.175198 4 C s 35 -0.157107 2 C s
Vector 19 Occ=2.000000D+00 E=-6.367698D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.267972 10 O px 190 -0.197842 8 C s
245 0.183292 10 O px 253 0.175586 10 O px
Vector 20 Occ=2.000000D+00 E=-6.112601D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288409 1 O py 35 0.241638 2 C s
4 0.197124 1 O py 12 0.184208 1 O py
Vector 21 Occ=2.000000D+00 E=-5.653492D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157387 8 C s
Vector 22 Occ=2.000000D+00 E=-5.518400D-01
MO Center= 1.4D+00, 1.5D-01, -8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.169002 11 N pz 362 0.167302 18 H s
Vector 23 Occ=2.000000D+00 E=-5.286588D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205365 11 N px 152 0.188663 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128198D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172450 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998478D-01
MO Center= 1.2D-01, -4.2D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.186225 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781142D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192301 8 C px 223 0.183099 9 O s
220 -0.170223 9 O px 251 0.156201 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629683D-01
MO Center= -4.6D-01, -1.0D-01, -7.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.242987 4 C s 159 -0.184269 6 C s
9 -0.154034 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572181D-01
MO Center= -8.0D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163204 3 O s 36 0.159869 2 C px
Vector 29 Occ=2.000000D+00 E=-4.464742D-01
MO Center= -5.9D-01, 9.0D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.182000 3 O s 66 0.168738 3 O py
250 0.151035 10 O py
Vector 30 Occ=2.000000D+00 E=-4.232581D-01
MO Center= -4.8D-02, -1.1D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145809 5 C pz 251 0.132430 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.085932D-01
MO Center= -2.3D-01, 6.0D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.219029 6 C s 198 -0.204714 8 C s
130 0.201143 5 C s 250 0.174989 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977737D-01
MO Center= -9.8D-02, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.169204 8 C s
Vector 33 Occ=2.000000D+00 E=-3.877266D-01
MO Center= -1.1D-01, 4.8D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188226 5 C px 94 0.174894 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641735D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244167 1 O pz 13 0.195264 1 O pz
5 0.169301 1 O pz 10 0.164923 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513334D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.329810 4 C s 159 -0.306349 6 C s
222 -0.262587 9 O pz 251 0.247435 10 O pz
226 -0.232227 9 O pz 255 0.226827 10 O pz
130 -0.192265 5 C s 218 -0.179373 9 O pz
247 0.168696 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351137D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.197043 11 N pz 279 0.194967 11 N py
283 0.192913 11 N py 221 0.190472 9 O py
284 0.186039 11 N pz 225 0.177898 9 O py
281 -0.160258 11 N s
Vector 37 Occ=2.000000D+00 E=-3.199455D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280769 3 O px 7 0.264751 1 O px
11 0.254330 1 O px 69 -0.242755 3 O px
61 -0.191963 3 O px 3 0.181590 1 O px
Vector 38 Occ=2.000000D+00 E=-2.988052D-01
MO Center= 6.2D-01, -8.4D-01, -9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253981 9 O py 225 0.241220 9 O py
217 0.176341 9 O py 279 -0.163458 11 N py
283 -0.156875 11 N py
Vector 39 Occ=2.000000D+00 E=-2.760719D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.439562 4 C s 67 -0.346629 3 O pz
71 -0.315550 3 O pz 159 -0.256610 6 C s
63 -0.240042 3 O pz 43 -0.191135 2 C s
Vector 40 Occ=0.000000D+00 E=-3.804416D-02
MO Center= 2.2D+00, 2.2D-01, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.378685 6 C s 130 1.167171 5 C s
43 1.108915 2 C s 364 -0.756292 18 H s
160 0.691517 6 C px 334 -0.634021 15 H s
178 -0.603578 7 H s 374 -0.584926 19 H s
155 0.486903 6 C s 281 0.458068 11 N s
Vector 41 Occ=0.000000D+00 E=-3.260282D-02
MO Center= 1.3D+00, -9.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.618680 6 C s 374 -0.538505 19 H s
364 -0.509892 18 H s 130 0.485208 5 C s
160 0.403186 6 C px 197 -0.372260 8 C pz
281 0.370984 11 N s 162 -0.368652 6 C pz
178 0.360649 7 H s 344 -0.339299 16 H s
Vector 42 Occ=0.000000D+00 E=-1.458819D-02
MO Center= 1.4D-01, 9.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.858076 4 C s 344 -1.636455 16 H s
198 1.285928 8 C s 314 -1.103364 13 H s
159 -1.021687 6 C s 178 0.840019 7 H s
364 0.803856 18 H s 133 -0.774082 5 C pz
161 0.552867 6 C py 162 -0.431980 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.620025D-04
MO Center= 1.4D+00, 4.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.238225 8 C s 374 1.667768 19 H s
178 -1.566450 7 H s 130 -1.217612 5 C s
334 1.128563 15 H s 324 -1.086989 14 H s
162 0.948240 6 C pz 161 0.906298 6 C py
133 -0.865623 5 C pz 200 0.765976 8 C py
Vector 44 Occ=0.000000D+00 E= 6.078555D-03
MO Center= -1.1D+00, 1.4D+00, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.786442 4 C s 198 2.058660 8 C s
178 -1.524184 7 H s 314 -1.496308 13 H s
43 1.212887 2 C s 131 1.215140 5 C px
159 -1.050096 6 C s 334 -1.053998 15 H s
162 0.901680 6 C pz 103 0.757710 4 C py
Vector 45 Occ=0.000000D+00 E= 6.682956D-03
MO Center= 1.6D+00, -3.5D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.418912 8 C s 354 -1.935159 17 H s
159 -1.830918 6 C s 130 -1.784159 5 C s
344 -1.297643 16 H s 161 1.192149 6 C py
178 1.128416 7 H s 334 1.022815 15 H s
199 0.949876 8 C px 314 0.916948 13 H s
Vector 46 Occ=0.000000D+00 E= 2.718807D-02
MO Center= 1.1D+00, 4.8D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.405751 4 C s 159 -3.490189 6 C s
160 2.563851 6 C px 364 -2.230944 18 H s
178 2.110140 7 H s 314 -1.845704 13 H s
334 1.793029 15 H s 132 -1.656143 5 C py
43 -1.578028 2 C s 131 1.254787 5 C px
Vector 47 Occ=0.000000D+00 E= 3.209437D-02
MO Center= -3.4D-01, 3.7D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.756439 6 C s 101 6.456529 4 C s
130 -4.220881 5 C s 324 -3.655992 14 H s
344 2.967699 16 H s 103 -2.845819 4 C py
314 2.819327 13 H s 198 2.789181 8 C s
374 -2.208024 19 H s 131 1.855653 5 C px
Vector 48 Occ=0.000000D+00 E= 3.392504D-02
MO Center= 8.8D-01, 4.1D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.070786 16 H s 198 3.824822 8 C s
314 -3.136815 13 H s 334 -2.701994 15 H s
130 -2.597402 5 C s 43 2.358980 2 C s
178 2.331881 7 H s 133 2.316079 5 C pz
354 -2.204022 17 H s 101 -2.192626 4 C s
Vector 49 Occ=0.000000D+00 E= 4.392898D-02
MO Center= 2.5D-01, -5.9D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.039904 2 C s 101 -5.903486 4 C s
198 5.896118 8 C s 130 -4.536159 5 C s
334 3.874978 15 H s 324 3.300866 14 H s
161 3.202365 6 C py 103 2.760158 4 C py
314 -2.388822 13 H s 304 -2.340401 12 H s
Vector 50 Occ=0.000000D+00 E= 5.240946D-02
MO Center= 2.3D-01, -8.0D-02, -1.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.870942 5 C px 43 3.772128 2 C s
334 3.587466 15 H s 178 -3.479772 7 H s
132 -3.187754 5 C py 324 3.055697 14 H s
162 2.712457 6 C pz 103 2.640851 4 C py
102 2.472732 4 C px 160 -2.287824 6 C px
Vector 51 Occ=0.000000D+00 E= 6.100605D-02
MO Center= 4.2D-01, 5.8D-01, 2.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.213482 2 C s 285 -4.447830 11 N s
160 3.534928 6 C px 101 -3.385222 4 C s
159 3.247840 6 C s 314 2.922851 13 H s
364 -2.742239 18 H s 344 -2.689751 16 H s
130 2.526629 5 C s 131 2.448862 5 C px
Vector 52 Occ=0.000000D+00 E= 7.357538D-02
MO Center= 9.6D-01, 2.1D-01, 7.7D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.679378 11 N s 178 4.794691 7 H s
101 -4.692376 4 C s 160 -4.245513 6 C px
130 -3.109702 5 C s 374 3.061460 19 H s
131 -2.901137 5 C px 162 -2.417056 6 C pz
198 -2.274265 8 C s 200 -1.734899 8 C py
Vector 53 Occ=0.000000D+00 E= 8.255603D-02
MO Center= -9.0D-01, 6.3D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.276310 4 C s 43 -10.107509 2 C s
45 3.198240 2 C py 104 2.964588 4 C pz
46 2.847070 2 C pz 159 -2.850686 6 C s
103 -2.716127 4 C py 200 -2.687722 8 C py
160 -2.605817 6 C px 324 -2.569021 14 H s
Vector 54 Occ=0.000000D+00 E= 8.508787D-02
MO Center= 1.7D-01, -3.1D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.719629 4 C s 159 -8.148797 6 C s
160 -5.645850 6 C px 43 -4.286272 2 C s
131 3.692553 5 C px 130 -3.460141 5 C s
285 3.475050 11 N s 324 3.417225 14 H s
314 -3.048476 13 H s 178 2.178297 7 H s
Vector 55 Occ=0.000000D+00 E= 8.772598D-02
MO Center= 7.6D-02, 4.3D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.810104 8 C s 43 6.269444 2 C s
161 5.176987 6 C py 104 -4.866359 4 C pz
130 -3.833707 5 C s 101 -2.681158 4 C s
324 -2.622065 14 H s 199 2.328849 8 C px
159 -2.160021 6 C s 200 2.039436 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247436D-02
MO Center= 3.6D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.444141 8 C s 159 -7.365715 6 C s
130 -6.695430 5 C s 200 4.488389 8 C py
43 4.350477 2 C s 101 3.725357 4 C s
102 2.051461 4 C px 201 1.819044 8 C pz
160 1.723599 6 C px 227 -1.625151 9 O s
Vector 57 Occ=0.000000D+00 E= 9.850628D-02
MO Center= -3.9D-01, 6.9D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.112443 8 C s 43 8.696079 2 C s
101 -8.221364 4 C s 130 -5.332807 5 C s
161 5.182018 6 C py 46 -3.658271 2 C pz
200 2.580284 8 C py 314 -2.304865 13 H s
131 -2.154732 5 C px 104 -1.848252 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.025150D-01
MO Center= 1.1D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.798843 4 C s 131 5.484672 5 C px
334 -4.564927 15 H s 159 -4.504438 6 C s
198 3.965640 8 C s 344 -3.831840 16 H s
43 3.716844 2 C s 314 -2.688640 13 H s
103 2.402796 4 C py 178 1.952726 7 H s
Vector 59 Occ=0.000000D+00 E= 1.056886D-01
MO Center= 1.6D-01, -4.7D-01, -5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.672419 4 C s 159 -14.831000 6 C s
198 12.472335 8 C s 130 -10.526084 5 C s
162 7.504533 6 C pz 160 -6.175948 6 C px
285 5.274652 11 N s 131 5.096718 5 C px
43 -4.721522 2 C s 178 -4.604344 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102637D-01
MO Center= 8.4D-01, 5.1D-02, 9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.226266 6 C s 101 -12.090978 4 C s
130 9.504545 5 C s 43 8.973720 2 C s
178 -7.669942 7 H s 198 -5.110434 8 C s
162 3.981562 6 C pz 131 -3.350702 5 C px
102 -2.585964 4 C px 200 -2.386726 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178350D-01
MO Center= 6.5D-01, -7.0D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.947576 8 C s 43 -10.916996 2 C s
161 7.658829 6 C py 159 -6.494492 6 C s
101 6.065739 4 C s 104 5.688948 4 C pz
131 -5.375562 5 C px 130 -5.322918 5 C s
133 -4.783290 5 C pz 178 4.265124 7 H s
Vector 62 Occ=0.000000D+00 E= 1.285972D-01
MO Center= -2.5D-01, 1.2D+00, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.484229 4 C s 178 -7.474889 7 H s
162 6.586203 6 C pz 334 6.526399 15 H s
132 -6.099612 5 C py 133 -5.061250 5 C pz
344 -5.019336 16 H s 198 -4.515398 8 C s
131 4.036689 5 C px 44 2.953713 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302635D-01
MO Center= 8.1D-02, 5.2D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.384157 8 C s 159 -16.401895 6 C s
130 -14.708223 5 C s 101 9.184336 4 C s
161 7.774342 6 C py 103 -6.159522 4 C py
314 5.870425 13 H s 200 5.824985 8 C py
334 -5.354118 15 H s 132 4.827204 5 C py
Vector 64 Occ=0.000000D+00 E= 1.336648D-01
MO Center= 3.2D-01, 3.3D-01, 3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.057372 6 C s 43 -7.833417 2 C s
131 -7.817639 5 C px 102 -6.482982 4 C px
130 6.292471 5 C s 101 -5.856390 4 C s
285 -5.859419 11 N s 160 5.724291 6 C px
46 5.248437 2 C pz 103 4.605717 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376102D-01
MO Center= 5.8D-01, 2.8D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.170550 4 C s 162 5.190852 6 C pz
344 -4.142255 16 H s 160 3.900870 6 C px
324 -3.860351 14 H s 178 -3.545158 7 H s
133 -3.437711 5 C pz 354 3.112075 17 H s
45 3.035861 2 C py 199 -2.954944 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415200D-01
MO Center= -7.4D-01, 3.2D-02, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.632672 8 C s 324 10.662024 14 H s
161 9.570875 6 C py 133 -6.825610 5 C pz
130 -6.450095 5 C s 199 5.225959 8 C px
43 -5.037233 2 C s 103 4.901482 4 C py
344 -4.864319 16 H s 178 -4.787987 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442692D-01
MO Center= 2.5D-01, 6.8D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.308108 4 C s 159 -15.670785 6 C s
130 -10.492688 5 C s 198 9.798444 8 C s
160 4.652569 6 C px 344 4.377395 16 H s
314 -4.097758 13 H s 102 2.512075 4 C px
199 2.326624 8 C px 162 2.140576 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486441D-01
MO Center= 3.3D-01, -3.8D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.557089 4 C s 43 -22.221019 2 C s
46 6.770588 2 C pz 104 6.416351 4 C pz
159 -6.067040 6 C s 130 4.857080 5 C s
314 3.641919 13 H s 324 -3.146133 14 H s
198 -3.122486 8 C s 44 -3.016129 2 C px
Vector 69 Occ=0.000000D+00 E= 1.516443D-01
MO Center= 9.6D-01, -3.1D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.843956 5 C s 198 -10.439879 8 C s
159 8.350411 6 C s 43 -8.210560 2 C s
285 -5.059446 11 N s 160 4.173283 6 C px
101 3.536782 4 C s 131 -3.311622 5 C px
200 -2.958493 8 C py 161 -2.892318 6 C py
Vector 70 Occ=0.000000D+00 E= 1.578187D-01
MO Center= -3.0D-01, 6.3D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.233642 2 C s 130 -8.283262 5 C s
132 -7.785524 5 C py 102 7.543291 4 C px
334 7.539847 15 H s 304 -5.850221 12 H s
159 -5.634671 6 C s 45 -5.487067 2 C py
324 5.103195 14 H s 101 -4.804488 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594410D-01
MO Center= 6.1D-02, 6.6D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.557200 2 C s 198 -14.564522 8 C s
161 -9.496639 6 C py 102 8.289507 4 C px
103 -6.715576 4 C py 314 6.213836 13 H s
133 5.850825 5 C pz 46 -5.165539 2 C pz
104 -4.615241 4 C pz 160 4.328630 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758735D-01
MO Center= 1.8D+00, 1.1D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.271154 2 C s 101 -5.837194 4 C s
178 -5.775510 7 H s 159 4.215862 6 C s
364 4.084270 18 H s 288 -3.822963 11 N pz
162 3.325662 6 C pz 104 -3.257404 4 C pz
314 -2.932655 13 H s 131 -2.556661 5 C px
Vector 73 Occ=0.000000D+00 E= 1.816098D-01
MO Center= 8.9D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.952741 6 C s 130 17.170406 5 C s
43 -14.816187 2 C s 198 -14.497711 8 C s
101 -11.503264 4 C s 131 -10.211548 5 C px
102 -8.530480 4 C px 178 -4.961844 7 H s
104 4.740381 4 C pz 46 3.811857 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913764D-01
MO Center= 7.2D-02, 4.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.748853 4 C s 159 -28.649740 6 C s
131 17.946748 5 C px 43 -14.209059 2 C s
132 -11.313258 5 C py 102 11.190082 4 C px
285 10.230321 11 N s 130 -9.622958 5 C s
162 9.160316 6 C pz 198 -6.780232 8 C s
Vector 75 Occ=0.000000D+00 E= 1.985107D-01
MO Center= -3.2D-01, 2.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.858201 4 C s 159 -20.146529 6 C s
198 18.346825 8 C s 130 -11.427359 5 C s
131 8.486062 5 C px 43 -7.220038 2 C s
162 6.494622 6 C pz 104 5.670479 4 C pz
178 -5.245842 7 H s 102 4.820329 4 C px
Vector 76 Occ=0.000000D+00 E= 2.053652D-01
MO Center= 1.9D-01, -1.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.557975 4 C s 43 -18.422673 2 C s
198 -16.574068 8 C s 161 -12.286298 6 C py
131 9.137606 5 C px 130 9.044683 5 C s
162 6.763008 6 C pz 133 5.735431 5 C pz
159 -4.966436 6 C s 132 -4.878775 5 C py
Vector 77 Occ=0.000000D+00 E= 2.095920D-01
MO Center= 1.1D+00, -7.9D-02, -4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.504957 8 C s 101 10.545240 4 C s
162 7.443202 6 C pz 43 -7.298229 2 C s
161 6.826934 6 C py 159 -6.661328 6 C s
285 -6.373269 11 N s 178 -6.001423 7 H s
199 5.376718 8 C px 160 4.660420 6 C px
Vector 78 Occ=0.000000D+00 E= 2.158520D-01
MO Center= -7.8D-02, 4.5D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.462499 4 C s 43 -17.465885 2 C s
198 -10.152025 8 C s 104 9.899648 4 C pz
132 -8.585289 5 C py 133 -8.187038 5 C pz
130 5.690717 5 C s 334 5.583693 15 H s
344 -4.898618 16 H s 200 -4.028830 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242595D-01
MO Center= 1.2D-01, 4.0D-01, 4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.492373 8 C s 159 -15.696475 6 C s
130 -13.343563 5 C s 161 12.688024 6 C py
101 12.435720 4 C s 285 -6.136151 11 N s
200 6.000720 8 C py 103 5.452583 4 C py
43 -4.279690 2 C s 160 4.113199 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289555D-01
MO Center= -3.6D-01, -6.1D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.394010 4 C s 159 -8.505283 6 C s
198 -8.079645 8 C s 161 -7.586835 6 C py
131 7.036518 5 C px 133 6.076982 5 C pz
102 5.169964 4 C px 178 4.670803 7 H s
162 -4.289279 6 C pz 194 3.432754 8 C s
Vector 81 Occ=0.000000D+00 E= 2.374503D-01
MO Center= 7.3D-01, -1.8D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.415169 6 C s 198 -12.177345 8 C s
101 -10.663608 4 C s 130 10.473520 5 C s
43 9.873848 2 C s 161 -6.509643 6 C py
126 -4.516441 5 C s 103 4.284750 4 C py
285 -3.854643 11 N s 104 -3.762605 4 C pz
Vector 82 Occ=0.000000D+00 E= 2.412821D-01
MO Center= -3.9D-01, 1.0D+00, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.893851 2 C s 130 -19.166678 5 C s
159 -15.138124 6 C s 131 13.110704 5 C px
102 11.235987 4 C px 104 -10.057235 4 C pz
46 -9.176926 2 C pz 198 8.364461 8 C s
101 -6.557797 4 C s 44 5.943552 2 C px
Vector 83 Occ=0.000000D+00 E= 2.504517D-01
MO Center= 4.3D-01, -2.7D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.592030 6 C s 101 -14.996233 4 C s
130 11.114277 5 C s 285 -10.650351 11 N s
132 -6.549686 5 C py 103 6.506685 4 C py
198 -6.186612 8 C s 178 -5.920665 7 H s
160 5.745711 6 C px 43 5.607765 2 C s
Vector 84 Occ=0.000000D+00 E= 2.619436D-01
MO Center= 1.4D-01, -3.7D-02, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.949050 8 C s 43 -9.554760 2 C s
101 8.112108 4 C s 162 6.881237 6 C pz
178 -6.647773 7 H s 104 5.785344 4 C pz
161 4.974351 6 C py 155 4.518708 6 C s
159 -4.066369 6 C s 126 -3.774668 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710041D-01
MO Center= -3.3D-02, -1.0D+00, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -28.985033 8 C s 159 26.957046 6 C s
101 -24.257459 4 C s 130 20.715210 5 C s
200 -8.303984 8 C py 285 -7.521350 11 N s
43 6.126326 2 C s 126 5.489846 5 C s
161 -5.164140 6 C py 227 4.316809 9 O s
Vector 86 Occ=0.000000D+00 E= 2.731577D-01
MO Center= -6.3D-01, -1.7D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.106646 4 C s 159 -18.761937 6 C s
43 -15.212712 2 C s 131 7.744673 5 C px
132 -7.377221 5 C py 103 7.008259 4 C py
130 -6.919936 5 C s 104 6.231084 4 C pz
285 6.176960 11 N s 324 5.568147 14 H s
Vector 87 Occ=0.000000D+00 E= 2.782183D-01
MO Center= 4.5D-01, -4.6D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.145768 4 C s 159 -18.432123 6 C s
43 -17.099256 2 C s 285 16.226087 11 N s
198 15.786114 8 C s 160 -14.330850 6 C px
130 -12.663135 5 C s 162 12.240825 6 C pz
199 8.782880 8 C px 161 6.759642 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831505D-01
MO Center= 4.6D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.256452 4 C s 159 -19.506783 6 C s
198 13.549623 8 C s 130 -10.992028 5 C s
43 -8.182277 2 C s 162 7.167135 6 C pz
200 6.351262 8 C py 131 5.830173 5 C px
161 5.627747 6 C py 132 -4.115679 5 C py
Vector 89 Occ=0.000000D+00 E= 2.865336D-01
MO Center= -5.2D-02, 1.9D-01, 6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.118151 8 C s 130 -8.342848 5 C s
159 -7.946415 6 C s 161 6.106295 6 C py
103 -5.817984 4 C py 43 4.901707 2 C s
131 -4.263789 5 C px 126 -4.222144 5 C s
133 -3.717505 5 C pz 285 3.488055 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912463D-01
MO Center= -1.2D+00, 1.5D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.981354 4 C s 159 -16.671006 6 C s
198 15.643921 8 C s 130 -11.513484 5 C s
43 -11.359021 2 C s 160 6.570127 6 C px
161 5.774917 6 C py 200 4.471747 8 C py
303 3.564538 12 H s 285 3.284594 11 N s
Vector 91 Occ=0.000000D+00 E= 2.982910D-01
MO Center= -1.4D-01, -1.2D+00, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.564112 4 C s 159 -8.397046 6 C s
285 7.379154 11 N s 162 7.002420 6 C pz
130 -5.729198 5 C s 303 -3.795434 12 H s
14 3.285853 1 O s 199 -3.251715 8 C px
201 -3.237598 8 C pz 43 -3.150150 2 C s
Vector 92 Occ=0.000000D+00 E= 3.040715D-01
MO Center= -9.8D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.174461 4 C s 43 -29.553979 2 C s
159 -20.296788 6 C s 198 9.574740 8 C s
104 8.402267 4 C pz 46 6.985680 2 C pz
103 -6.230177 4 C py 162 6.054300 6 C pz
324 -5.119593 14 H s 45 4.894690 2 C py
Vector 93 Occ=0.000000D+00 E= 3.141354D-01
MO Center= -5.0D-01, 2.0D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.364679 8 C s 101 14.128534 4 C s
43 -12.139399 2 C s 159 -10.705035 6 C s
160 -9.409229 6 C px 161 8.217741 6 C py
162 7.562799 6 C pz 130 -7.052491 5 C s
103 5.309514 4 C py 39 4.717637 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165131D-01
MO Center= -7.9D-01, -4.5D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.279395 4 C s 159 -8.992827 6 C s
162 7.653536 6 C pz 102 6.805358 4 C px
131 5.844797 5 C px 103 -4.692044 4 C py
201 -4.617828 8 C pz 314 4.114823 13 H s
285 -3.370307 11 N s 161 -3.301120 6 C py
Vector 95 Occ=0.000000D+00 E= 3.217235D-01
MO Center= -8.4D-01, -2.2D-01, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.195305 8 C s 101 14.303248 4 C s
159 -12.446389 6 C s 160 9.861016 6 C px
130 -8.844092 5 C s 285 -6.347058 11 N s
161 6.248977 6 C py 256 -5.466104 10 O s
103 4.151709 4 C py 303 -3.212769 12 H s
Vector 96 Occ=0.000000D+00 E= 3.326940D-01
MO Center= -1.3D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.769761 4 C s 159 -10.192664 6 C s
178 6.925839 7 H s 162 -5.412501 6 C pz
198 4.880997 8 C s 102 4.308342 4 C px
160 4.217708 6 C px 46 -4.052134 2 C pz
285 -3.827633 11 N s 334 -3.361702 15 H s
Vector 97 Occ=0.000000D+00 E= 3.410223D-01
MO Center= -4.4D-01, 5.5D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.718615 11 N s 43 15.675279 2 C s
130 -10.218168 5 C s 160 -9.256723 6 C px
131 7.114454 5 C px 159 -6.782017 6 C s
303 5.700735 12 H s 104 -4.997319 4 C pz
102 4.864765 4 C px 14 -4.561102 1 O s
Vector 98 Occ=0.000000D+00 E= 3.549369D-01
MO Center= -3.8D-01, 7.3D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.265798 2 C s 130 -7.029350 5 C s
72 -6.351543 3 O s 101 -4.923615 4 C s
159 -4.635551 6 C s 131 4.273452 5 C px
102 4.080690 4 C px 324 4.055276 14 H s
162 3.815764 6 C pz 103 3.783839 4 C py
Vector 99 Occ=0.000000D+00 E= 3.618036D-01
MO Center= -3.7D-02, 2.8D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.681453 5 C s 43 -23.255868 2 C s
159 22.339889 6 C s 198 -21.836274 8 C s
101 17.849513 4 C s 178 -7.406594 7 H s
46 7.119472 2 C pz 132 -6.994640 5 C py
161 -6.728664 6 C py 177 -6.376375 7 H s
Vector 100 Occ=0.000000D+00 E= 3.669550D-01
MO Center= 1.5D-01, -3.0D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.751593 4 C s 159 -12.542900 6 C s
198 -10.309059 8 C s 285 7.771502 11 N s
256 7.614850 10 O s 43 -7.424406 2 C s
131 7.034736 5 C px 102 6.197463 4 C px
132 -5.080495 5 C py 162 4.648088 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.813169D-01
MO Center= -7.4D-01, 6.9D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.166314 8 C s 130 10.942316 5 C s
159 10.726456 6 C s 43 9.064263 2 C s
161 -8.090156 6 C py 162 -7.413581 6 C pz
14 -7.064586 1 O s 103 -6.826143 4 C py
132 5.978002 5 C py 133 5.158499 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.859566D-01
MO Center= 2.5D-01, -7.0D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.830708 4 C s 159 -21.338313 6 C s
198 -16.651101 8 C s 256 15.136437 10 O s
285 12.343962 11 N s 131 11.014604 5 C px
102 8.852323 4 C px 130 -8.245555 5 C s
162 7.666661 6 C pz 353 -7.590784 17 H s
Vector 103 Occ=0.000000D+00 E= 3.925311D-01
MO Center= -1.1D-01, -3.1D-01, 9.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.204314 4 C s 43 -16.845497 2 C s
159 -12.477471 6 C s 198 -10.442959 8 C s
14 8.022310 1 O s 131 6.523176 5 C px
303 -6.299597 12 H s 285 6.256652 11 N s
39 -6.061203 2 C s 133 6.058505 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.956944D-01
MO Center= -6.0D-01, 2.1D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.241630 4 C s 159 -23.216582 6 C s
131 13.642206 5 C px 285 13.554256 11 N s
102 12.110241 4 C px 14 -10.975616 1 O s
198 -10.417463 8 C s 130 -9.930336 5 C s
43 9.861848 2 C s 132 -6.861105 5 C py
Vector 105 Occ=0.000000D+00 E= 4.146364D-01
MO Center= -1.8D-02, -4.2D-01, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.074325 2 C s 285 -13.615912 11 N s
101 -12.384330 4 C s 14 -10.128099 1 O s
160 8.511348 6 C px 256 5.851672 10 O s
199 -5.664533 8 C px 303 5.631920 12 H s
46 -4.346157 2 C pz 104 -4.051756 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.292842D-01
MO Center= -2.8D-01, 3.0D-01, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.174071 2 C s 130 -9.457185 5 C s
159 -8.882725 6 C s 103 7.807494 4 C py
39 6.116456 2 C s 131 6.036910 5 C px
314 -5.547798 13 H s 227 5.245998 9 O s
162 4.989251 6 C pz 14 -4.742483 1 O s
Vector 107 Occ=0.000000D+00 E= 4.401379D-01
MO Center= -9.2D-02, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.670379 8 C s 159 24.193626 6 C s
101 -20.644251 4 C s 130 17.949243 5 C s
97 -9.856039 4 C s 131 -7.985514 5 C px
200 -6.264910 8 C py 161 -5.279435 6 C py
227 5.076291 9 O s 39 4.065574 2 C s
Vector 108 Occ=0.000000D+00 E= 4.486327D-01
MO Center= 4.9D-01, 2.6D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.023442 8 C s 132 7.224763 5 C py
101 -7.016679 4 C s 126 6.226402 5 C s
194 6.120538 8 C s 285 -5.968791 11 N s
227 -5.931018 9 O s 200 5.859285 8 C py
161 5.516817 6 C py 256 -5.447071 10 O s
Vector 109 Occ=0.000000D+00 E= 4.556465D-01
MO Center= -4.7D-01, 6.4D-01, 2.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.115249 3 O s 159 7.087244 6 C s
101 -6.787911 4 C s 43 -6.311069 2 C s
155 6.077933 6 C s 39 -4.806156 2 C s
162 4.635796 6 C pz 103 4.600925 4 C py
130 4.094548 5 C s 133 -3.729791 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.696060D-01
MO Center= -7.2D-02, 8.7D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.490042 6 C s 43 7.288371 2 C s
194 -6.364991 8 C s 133 -4.904796 5 C pz
39 4.647944 2 C s 227 4.127684 9 O s
14 -4.044634 1 O s 72 -3.931890 3 O s
162 3.905911 6 C pz 103 -3.835767 4 C py
Vector 111 Occ=0.000000D+00 E= 4.786312D-01
MO Center= -7.3D-01, 2.5D-01, -3.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.566975 2 C s 198 10.774912 8 C s
227 -7.888790 9 O s 14 -7.667617 1 O s
39 7.592905 2 C s 159 -6.556920 6 C s
155 6.257663 6 C s 97 6.130383 4 C s
130 -5.357210 5 C s 72 -4.670664 3 O s
Vector 112 Occ=0.000000D+00 E= 4.820951D-01
MO Center= 2.4D-01, 1.6D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.808908 4 C s 43 -13.945466 2 C s
159 -9.122578 6 C s 133 7.725327 5 C pz
161 -5.399528 6 C py 344 5.099543 16 H s
198 -5.015852 8 C s 126 -4.926399 5 C s
103 -4.720928 4 C py 39 -4.640614 2 C s
Vector 113 Occ=0.000000D+00 E= 4.993893D-01
MO Center= 2.7D-03, -9.7D-02, -4.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.364569 8 C s 130 -14.082170 5 C s
159 -11.911581 6 C s 227 -8.450180 9 O s
194 8.290726 8 C s 161 8.079708 6 C py
43 6.037087 2 C s 200 5.576922 8 C py
285 5.221520 11 N s 256 -4.982548 10 O s
Vector 114 Occ=0.000000D+00 E= 5.209149D-01
MO Center= 1.8D+00, 1.3D-01, -2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.741975 2 C s 126 8.749581 5 C s
194 7.092398 8 C s 155 -6.343762 6 C s
373 -5.090986 19 H s 256 -4.989933 10 O s
198 4.445415 8 C s 130 -3.943678 5 C s
14 -3.646504 1 O s 39 3.486520 2 C s
center of mass
--------------
x = -0.13321115 y = -0.01723288 z = 0.08140488
moments of inertia (a.u.)
------------------
1491.659837931622 549.846785535865 440.942046820627
549.846785535865 1571.629126312164 -311.343252563480
440.942046820627 -311.343252563480 2270.753123431408
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.253404 3.151931 3.151931 -4.050458
1 0 1 0 0.146678 -0.856227 -0.856227 1.859133
1 0 0 1 -1.055338 -1.798773 -1.798773 2.542208
2 2 0 0 -41.156740 -343.040346 -343.040346 644.923951
2 1 1 0 4.296853 141.479690 141.479690 -278.662527
2 1 0 1 5.918094 114.547730 114.547730 -223.177366
2 0 2 0 -54.476150 -312.567301 -312.567301 570.658452
2 0 1 1 -6.585776 -77.209963 -77.209963 147.834151
2 0 0 2 -46.909384 -131.901914 -131.901914 216.894444
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.384653 0.240581 2.762179 0.000060 0.000143 -0.000056
2 C -3.044956 2.390616 1.452628 -0.000003 -0.000019 0.000022
3 O -3.441259 4.420111 2.399379 -0.000029 -0.000062 -0.000048
4 C -2.089001 2.094114 -1.250899 -0.000040 -0.000131 -0.000061
5 C 0.810139 1.959670 -1.416138 -0.000090 -0.000178 0.000000
6 C 2.117998 -0.190920 0.056603 -0.000163 0.000130 -0.000089
7 H 1.719909 0.037832 2.066779 0.000016 -0.000069 -0.000002
8 C 1.035233 -2.779278 -0.696707 0.000082 0.000174 0.000084
9 O -1.069522 -3.468059 -0.107537 0.000103 -0.000036 -0.000029
10 O 2.568141 -4.202119 -2.076460 -0.000072 0.000049 0.000024
11 N 4.852894 -0.175260 -0.456254 0.000167 -0.000166 -0.000035
12 H -2.852327 -1.231260 1.767848 -0.000016 -0.000003 -0.000020
13 H -2.706039 3.763165 -2.279484 0.000052 0.000112 0.000105
14 H -2.939335 0.441898 -2.134729 -0.000010 0.000009 0.000024
15 H 1.594663 3.733190 -0.711748 0.000044 0.000005 0.000023
16 H 1.344092 1.806885 -3.405364 -0.000006 0.000018 -0.000024
17 H 4.155570 -3.234198 -2.186846 -0.000016 -0.000063 -0.000017
18 H 5.877604 -0.489293 1.126332 -0.000054 0.000083 0.000018
19 H 5.427013 1.488401 -1.200214 -0.000025 0.000003 0.000079
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.06 |
----------------------------------------
| WALL | 0.01 | 11.09 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -551.83518233 -2.6D-06 0.00017 0.00004 0.00197 0.00532 1639.8
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34425 -0.00016
2 Stretch 1 12 0.98125 0.00001
3 Stretch 2 3 1.20348 -0.00007
4 Stretch 2 4 1.52554 -0.00008
5 Stretch 4 5 1.53830 -0.00001
6 Stretch 4 13 1.08764 0.00002
7 Stretch 4 14 1.08888 -0.00001
8 Stretch 5 6 1.54321 -0.00006
9 Stretch 5 15 1.09183 0.00003
10 Stretch 5 16 1.09291 0.00002
11 Stretch 6 7 1.09113 -0.00001
12 Stretch 6 8 1.53730 -0.00017
13 Stretch 6 11 1.47249 0.00008
14 Stretch 8 9 1.21267 -0.00009
15 Stretch 8 10 1.32590 -0.00005
16 Stretch 10 17 0.98560 -0.00004
17 Stretch 11 18 1.01144 -0.00003
18 Stretch 11 19 1.01111 -0.00003
19 Bend 1 2 3 121.15696 0.00000
20 Bend 1 2 4 116.15128 -0.00000
21 Bend 2 1 12 110.91536 -0.00001
22 Bend 2 4 5 112.87815 0.00000
23 Bend 2 4 13 106.63323 -0.00003
24 Bend 2 4 14 110.38703 -0.00000
25 Bend 3 2 4 122.68092 0.00000
26 Bend 4 5 6 116.91495 0.00006
27 Bend 4 5 15 108.66616 -0.00001
28 Bend 4 5 16 108.42180 -0.00002
29 Bend 5 4 13 107.96969 -0.00001
30 Bend 5 4 14 110.52319 0.00001
31 Bend 5 6 7 108.90115 0.00001
32 Bend 5 6 8 111.03549 -0.00001
33 Bend 5 6 11 110.09360 0.00003
34 Bend 6 5 15 106.91532 -0.00004
35 Bend 6 5 16 108.41575 0.00000
36 Bend 6 8 9 122.91893 0.00000
37 Bend 6 8 10 114.88031 0.00007
38 Bend 6 11 18 111.92525 -0.00004
39 Bend 6 11 19 111.83794 -0.00003
40 Bend 7 6 8 106.24142 -0.00001
41 Bend 7 6 11 111.64228 -0.00003
42 Bend 8 6 11 108.87750 -0.00000
43 Bend 8 10 17 105.00831 0.00005
44 Bend 9 8 10 122.19493 -0.00007
45 Bend 13 4 14 108.24152 0.00003
46 Bend 15 5 16 107.10401 0.00001
47 Bend 18 11 19 107.71941 0.00000
48 Torsion 1 2 4 5 -86.68489 -0.00000
49 Torsion 1 2 4 13 154.92063 0.00002
50 Torsion 1 2 4 14 37.56258 0.00001
51 Torsion 2 4 5 6 58.84516 -0.00000
52 Torsion 2 4 5 15 -62.21371 0.00002
53 Torsion 2 4 5 16 -178.30006 0.00002
54 Torsion 3 2 1 12 -175.47822 -0.00001
55 Torsion 3 2 4 5 92.12839 -0.00000
56 Torsion 3 2 4 13 -26.26609 0.00003
57 Torsion 3 2 4 14 -143.62414 0.00001
58 Torsion 4 2 1 12 3.35457 -0.00001
59 Torsion 4 5 6 7 -61.71641 0.00001
60 Torsion 4 5 6 8 54.92541 0.00001
61 Torsion 4 5 6 11 175.57590 0.00002
62 Torsion 5 6 8 9 -70.96896 -0.00000
63 Torsion 5 6 8 10 108.16941 -0.00000
64 Torsion 5 6 11 18 138.39792 -0.00002
65 Torsion 5 6 11 19 17.41713 0.00002
66 Torsion 6 5 4 13 176.45677 -0.00005
67 Torsion 6 5 4 14 -65.32761 -0.00001
68 Torsion 6 8 10 17 3.84174 0.00000
69 Torsion 7 6 5 15 60.25871 0.00001
70 Torsion 7 6 5 16 175.42569 -0.00000
71 Torsion 7 6 8 9 47.29426 0.00000
72 Torsion 7 6 8 10 -133.56737 0.00000
73 Torsion 7 6 11 18 17.31735 -0.00004
74 Torsion 7 6 11 19 -103.66345 0.00001
75 Torsion 8 6 5 15 176.90052 0.00000
76 Torsion 8 6 5 16 -67.93250 -0.00001
77 Torsion 8 6 11 18 -99.66246 -0.00001
78 Torsion 8 6 11 19 139.35675 0.00003
79 Torsion 9 8 6 11 167.66463 -0.00003
80 Torsion 9 8 10 17 -177.01297 0.00000
81 Torsion 10 8 6 11 -13.19700 -0.00004
82 Torsion 11 6 5 15 -62.44899 0.00001
83 Torsion 11 6 5 16 52.71799 0.00000
84 Torsion 13 4 5 15 55.39790 -0.00002
85 Torsion 13 4 5 16 -60.68844 -0.00002
86 Torsion 14 4 5 15 173.61352 0.00001
87 Torsion 14 4 5 16 57.52717 0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14911E-06
Largest S eigenvalue : 6.14911E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1623.6
Time prior to 1st pass: 1623.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351800812 -1.12D+03 2.34D-05 2.25D-05 1629.2
d= 0,ls=0.0,diis 2 -551.8351818275 -1.75D-06 1.77D-05 1.56D-05 1634.8
d= 0,ls=0.0,diis 3 -551.8351764793 5.35D-06 1.19D-05 7.67D-05 1640.4
d= 0,ls=0.0,diis 4 -551.8351831970 -6.72D-06 7.13D-07 1.13D-07 1646.0
d= 0,ls=0.0,diis 5 -551.8351832059 -8.93D-09 2.33D-07 1.62D-08 1651.6
Total DFT energy = -551.835183205905
One electron energy = -1880.884729769572
Coulomb energy = 832.304952973913
Exchange-Corr. energy = -71.873795250376
Nuclear repulsion energy = 568.618388840130
Numeric. integr. density = 78.000039010703
Total iterative time = 28.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020421D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452874 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138542D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408463 10 O s 252 0.252288 10 O s
219 0.248978 9 O s 190 0.226974 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099353D+00
MO Center= -1.7D+00, 8.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400665 1 O s 64 0.261501 3 O s
10 0.244559 1 O s 35 0.230213 2 C s
68 0.157216 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056558D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413831 9 O s 248 -0.305508 10 O s
223 0.300093 9 O s 252 -0.194650 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018706D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402155 3 O s 6 -0.331760 1 O s
68 0.277973 3 O s 10 -0.211322 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484046D-01
MO Center= 2.2D+00, -1.6D-02, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433048 11 N s 151 0.224725 6 C s
281 0.223077 11 N s 273 -0.150506 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253391D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313981 5 C s 93 0.263975 4 C s
277 -0.175522 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434920D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294873 6 C s 93 -0.264031 4 C s
277 -0.163388 11 N s 190 0.155655 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735793D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297817 5 C s 190 -0.188793 8 C s
93 -0.175211 4 C s 35 -0.157138 2 C s
Vector 19 Occ=2.000000D+00 E=-6.366652D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.267955 10 O px 190 -0.198164 8 C s
245 0.183279 10 O px 253 0.175627 10 O px
Vector 20 Occ=2.000000D+00 E=-6.111646D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288221 1 O py 35 0.241773 2 C s
4 0.196993 1 O py 12 0.184117 1 O py
Vector 21 Occ=2.000000D+00 E=-5.653407D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157469 8 C s
Vector 22 Occ=2.000000D+00 E=-5.518998D-01
MO Center= 1.4D+00, 1.5D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168751 11 N pz 362 0.167379 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287023D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205281 11 N px 152 0.188608 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128508D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172518 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998507D-01
MO Center= 1.2D-01, -4.2D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.186342 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781663D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192413 8 C px 223 0.183316 9 O s
220 -0.170468 9 O px 251 0.156069 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629215D-01
MO Center= -4.6D-01, -9.8D-02, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.242621 4 C s 159 -0.183855 6 C s
9 -0.153907 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572191D-01
MO Center= -8.1D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163783 3 O s 36 0.159777 2 C px
Vector 29 Occ=2.000000D+00 E=-4.464813D-01
MO Center= -5.9D-01, 9.0D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.181306 3 O s 66 0.168136 3 O py
250 0.150903 10 O py
Vector 30 Occ=2.000000D+00 E=-4.232268D-01
MO Center= -4.8D-02, -1.2D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145650 5 C pz 251 0.132539 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.085522D-01
MO Center= -2.3D-01, 6.1D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.218555 6 C s 198 -0.204811 8 C s
130 0.201350 5 C s 250 0.174735 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977980D-01
MO Center= -9.6D-02, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.169270 8 C s
Vector 33 Occ=2.000000D+00 E=-3.876854D-01
MO Center= -1.1D-01, 4.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188671 5 C px 94 0.175310 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641606D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244168 1 O pz 13 0.195282 1 O pz
5 0.169301 1 O pz 10 0.164965 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513892D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.329274 4 C s 159 -0.305564 6 C s
222 -0.262591 9 O pz 251 0.247535 10 O pz
226 -0.232212 9 O pz 255 0.226901 10 O pz
130 -0.192633 5 C s 218 -0.179379 9 O pz
247 0.168765 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351587D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.197083 11 N pz 279 0.194793 11 N py
283 0.192781 11 N py 221 0.190739 9 O py
284 0.186041 11 N pz 225 0.178114 9 O py
281 -0.159847 11 N s
Vector 37 Occ=2.000000D+00 E=-3.199382D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280637 3 O px 7 0.264893 1 O px
11 0.254467 1 O px 69 -0.242637 3 O px
61 -0.191875 3 O px 3 0.181688 1 O px
Vector 38 Occ=2.000000D+00 E=-2.988140D-01
MO Center= 6.2D-01, -8.4D-01, -9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253736 9 O py 225 0.240943 9 O py
217 0.176170 9 O py 279 -0.163729 11 N py
283 -0.157192 11 N py
Vector 39 Occ=2.000000D+00 E=-2.761078D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.439709 4 C s 67 -0.346587 3 O pz
71 -0.315475 3 O pz 159 -0.256055 6 C s
63 -0.240014 3 O pz 43 -0.190951 2 C s
Vector 40 Occ=0.000000D+00 E=-3.805725D-02
MO Center= 2.2D+00, 2.2D-01, -2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.377765 6 C s 130 1.169335 5 C s
43 1.108149 2 C s 364 -0.755647 18 H s
160 0.689665 6 C px 334 -0.634170 15 H s
178 -0.603209 7 H s 374 -0.584247 19 H s
155 0.486399 6 C s 281 0.457301 11 N s
Vector 41 Occ=0.000000D+00 E=-3.262648D-02
MO Center= 1.3D+00, -9.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.618622 6 C s 374 -0.539628 19 H s
364 -0.511440 18 H s 130 0.487245 5 C s
160 0.404089 6 C px 197 -0.371827 8 C pz
281 0.371948 11 N s 162 -0.368614 6 C pz
178 0.359780 7 H s 344 -0.339454 16 H s
Vector 42 Occ=0.000000D+00 E=-1.459419D-02
MO Center= 1.4D-01, 9.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.853171 4 C s 344 -1.634542 16 H s
198 1.278347 8 C s 314 -1.104013 13 H s
159 -1.014060 6 C s 178 0.841195 7 H s
364 0.804321 18 H s 133 -0.771474 5 C pz
161 0.550009 6 C py 162 -0.433744 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.789656D-04
MO Center= 1.4D+00, 4.9D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.241918 8 C s 374 1.668381 19 H s
178 -1.568343 7 H s 130 -1.221400 5 C s
334 1.129429 15 H s 324 -1.084774 14 H s
162 0.951867 6 C pz 161 0.910030 6 C py
133 -0.868281 5 C pz 200 0.766469 8 C py
Vector 44 Occ=0.000000D+00 E= 6.064603D-03
MO Center= -1.1D+00, 1.4D+00, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.780625 4 C s 198 2.083485 8 C s
178 -1.516957 7 H s 314 -1.492030 13 H s
43 1.212257 2 C s 131 1.210854 5 C px
159 -1.053283 6 C s 334 -1.046139 15 H s
162 0.897373 6 C pz 103 0.753631 4 C py
Vector 45 Occ=0.000000D+00 E= 6.696773D-03
MO Center= 1.6D+00, -3.4D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.404347 8 C s 354 -1.937891 17 H s
159 -1.827517 6 C s 130 -1.788371 5 C s
344 -1.295676 16 H s 161 1.187341 6 C py
178 1.139756 7 H s 334 1.035410 15 H s
199 0.949631 8 C px 314 0.927063 13 H s
Vector 46 Occ=0.000000D+00 E= 2.717995D-02
MO Center= 1.1D+00, 4.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.376897 4 C s 159 -3.463504 6 C s
160 2.552943 6 C px 364 -2.232472 18 H s
178 2.107127 7 H s 314 -1.863082 13 H s
334 1.788787 15 H s 132 -1.655595 5 C py
43 -1.567783 2 C s 131 1.249898 5 C px
Vector 47 Occ=0.000000D+00 E= 3.210511D-02
MO Center= -3.5D-01, 3.7D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.771274 6 C s 101 6.510663 4 C s
130 -4.232175 5 C s 324 -3.661043 14 H s
344 2.955500 16 H s 103 -2.845067 4 C py
314 2.820889 13 H s 198 2.786934 8 C s
374 -2.211284 19 H s 131 1.866814 5 C px
Vector 48 Occ=0.000000D+00 E= 3.394398D-02
MO Center= 8.9D-01, 4.1D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.082371 16 H s 198 3.827541 8 C s
314 -3.121787 13 H s 334 -2.718714 15 H s
130 -2.596084 5 C s 43 2.373985 2 C s
178 2.339186 7 H s 133 2.326291 5 C pz
101 -2.208286 4 C s 354 -2.208953 17 H s
Vector 49 Occ=0.000000D+00 E= 4.392262D-02
MO Center= 2.5D-01, -5.9D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.033696 2 C s 101 -5.915180 4 C s
198 5.883378 8 C s 130 -4.525834 5 C s
334 3.873462 15 H s 324 3.301733 14 H s
161 3.199230 6 C py 103 2.762327 4 C py
314 -2.394936 13 H s 304 -2.338966 12 H s
Vector 50 Occ=0.000000D+00 E= 5.241032D-02
MO Center= 2.3D-01, -7.9D-02, -1.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.873836 5 C px 43 3.767660 2 C s
334 3.583753 15 H s 178 -3.478009 7 H s
132 -3.187671 5 C py 324 3.060027 14 H s
162 2.711136 6 C pz 103 2.642973 4 C py
102 2.471990 4 C px 160 -2.280283 6 C px
Vector 51 Occ=0.000000D+00 E= 6.098734D-02
MO Center= 4.2D-01, 5.8D-01, 2.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.213669 2 C s 285 -4.440257 11 N s
160 3.530663 6 C px 101 -3.391009 4 C s
159 3.233366 6 C s 314 2.927086 13 H s
364 -2.741502 18 H s 344 -2.696018 16 H s
130 2.531897 5 C s 131 2.447728 5 C px
Vector 52 Occ=0.000000D+00 E= 7.357025D-02
MO Center= 9.6D-01, 2.1D-01, 9.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.674613 11 N s 178 4.785056 7 H s
101 -4.719646 4 C s 160 -4.237012 6 C px
130 -3.125623 5 C s 374 3.057486 19 H s
131 -2.904263 5 C px 162 -2.411034 6 C pz
198 -2.241485 8 C s 200 -1.725330 8 C py
Vector 53 Occ=0.000000D+00 E= 8.256524D-02
MO Center= -9.0D-01, 6.3D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.263443 4 C s 43 -10.123822 2 C s
45 3.200913 2 C py 104 2.980076 4 C pz
46 2.846745 2 C pz 159 -2.829168 6 C s
103 -2.726284 4 C py 200 -2.693818 8 C py
160 -2.600949 6 C px 324 -2.576773 14 H s
Vector 54 Occ=0.000000D+00 E= 8.511618D-02
MO Center= 1.7D-01, -3.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.740006 4 C s 159 -8.121738 6 C s
160 -5.665503 6 C px 43 -4.316379 2 C s
131 3.691183 5 C px 285 3.493967 11 N s
130 -3.447251 5 C s 324 3.422841 14 H s
314 -3.036909 13 H s 178 2.191003 7 H s
Vector 55 Occ=0.000000D+00 E= 8.773913D-02
MO Center= 7.6D-02, 4.4D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.765739 8 C s 43 6.235927 2 C s
161 5.161449 6 C py 104 -4.863605 4 C pz
130 -3.837434 5 C s 324 -2.613941 14 H s
101 -2.593779 4 C s 199 2.339041 8 C px
159 -2.207360 6 C s 200 2.020923 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247413D-02
MO Center= 3.7D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.446889 8 C s 159 -7.346449 6 C s
130 -6.707144 5 C s 200 4.485944 8 C py
43 4.374204 2 C s 101 3.697846 4 C s
102 2.049500 4 C px 201 1.822046 8 C pz
160 1.713081 6 C px 227 -1.625585 9 O s
Vector 57 Occ=0.000000D+00 E= 9.851145D-02
MO Center= -4.0D-01, 6.9D-01, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.046949 8 C s 43 8.723628 2 C s
101 -8.316526 4 C s 130 -5.269555 5 C s
161 5.165113 6 C py 46 -3.664422 2 C pz
200 2.561441 8 C py 314 -2.302061 13 H s
131 -2.182247 5 C px 104 -1.853897 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.025036D-01
MO Center= 1.1D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.657845 4 C s 131 5.453867 5 C px
334 -4.564637 15 H s 159 -4.382314 6 C s
198 3.900044 8 C s 344 -3.839546 16 H s
43 3.807161 2 C s 314 -2.699707 13 H s
103 2.407382 4 C py 178 1.956073 7 H s
Vector 59 Occ=0.000000D+00 E= 1.056900D-01
MO Center= 1.6D-01, -4.8D-01, -5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.707132 4 C s 159 -14.808862 6 C s
198 12.517635 8 C s 130 -10.557911 5 C s
162 7.505850 6 C pz 160 -6.168199 6 C px
285 5.266085 11 N s 131 5.100277 5 C px
43 -4.708382 2 C s 178 -4.606934 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102744D-01
MO Center= 8.5D-01, 4.9D-02, 9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.219833 6 C s 101 -12.121775 4 C s
130 9.529691 5 C s 43 8.935483 2 C s
178 -7.670062 7 H s 198 -5.120140 8 C s
162 3.985176 6 C pz 131 -3.368407 5 C px
102 -2.596123 4 C px 200 -2.392192 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178441D-01
MO Center= 6.4D-01, -7.0D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.973864 8 C s 43 -10.914255 2 C s
161 7.677186 6 C py 159 -6.486825 6 C s
101 6.090769 4 C s 104 5.694249 4 C pz
130 -5.348221 5 C s 131 -5.374062 5 C px
133 -4.785676 5 C pz 178 4.269915 7 H s
Vector 62 Occ=0.000000D+00 E= 1.285632D-01
MO Center= -2.5D-01, 1.2D+00, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.533094 4 C s 178 -7.478505 7 H s
162 6.585420 6 C pz 334 6.501744 15 H s
132 -6.057244 5 C py 133 -5.074114 5 C pz
344 -4.981800 16 H s 198 -4.285244 8 C s
131 4.003414 5 C px 44 2.949670 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302583D-01
MO Center= 8.8D-02, 5.1D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.431265 8 C s 159 -16.360750 6 C s
130 -14.742340 5 C s 101 9.121587 4 C s
161 7.796642 6 C py 103 -6.132240 4 C py
200 5.844409 8 C py 314 5.842908 13 H s
334 -5.393761 15 H s 132 4.865567 5 C py
Vector 64 Occ=0.000000D+00 E= 1.336780D-01
MO Center= 3.2D-01, 3.4D-01, 3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.047774 6 C s 43 -7.869917 2 C s
131 -7.833645 5 C px 102 -6.488741 4 C px
130 6.310621 5 C s 285 -5.873580 11 N s
101 -5.838838 4 C s 160 5.749800 6 C px
46 5.251537 2 C pz 103 4.613675 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376185D-01
MO Center= 5.9D-01, 2.9D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.195826 4 C s 162 5.223116 6 C pz
344 -4.175522 16 H s 160 3.884584 6 C px
324 -3.811609 14 H s 178 -3.578048 7 H s
133 -3.475929 5 C pz 354 3.123606 17 H s
45 3.039630 2 C py 199 -2.933941 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415291D-01
MO Center= -7.5D-01, 2.8D-02, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.520423 8 C s 324 10.682875 14 H s
161 9.522941 6 C py 133 -6.795583 5 C pz
130 -6.385959 5 C s 199 5.230049 8 C px
43 -5.012538 2 C s 103 4.905665 4 C py
344 -4.860998 16 H s 178 -4.767250 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442725D-01
MO Center= 2.4D-01, 6.8D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.162698 4 C s 159 -15.674284 6 C s
130 -10.613502 5 C s 198 9.928075 8 C s
160 4.623431 6 C px 344 4.371034 16 H s
314 -4.102499 13 H s 102 2.534919 4 C px
199 2.365449 8 C px 162 2.155330 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486641D-01
MO Center= 3.4D-01, -4.1D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.654636 4 C s 43 -22.201154 2 C s
46 6.756423 2 C pz 104 6.407234 4 C pz
159 -6.118680 6 C s 130 4.785488 5 C s
314 3.634921 13 H s 324 -3.172481 14 H s
198 -3.096752 8 C s 44 -3.010161 2 C px
Vector 69 Occ=0.000000D+00 E= 1.516252D-01
MO Center= 9.6D-01, -2.7D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.822539 5 C s 198 -10.404295 8 C s
159 8.316592 6 C s 43 -8.199822 2 C s
285 -5.023292 11 N s 160 4.147386 6 C px
101 3.549569 4 C s 131 -3.302941 5 C px
200 -2.947363 8 C py 161 -2.888408 6 C py
Vector 70 Occ=0.000000D+00 E= 1.577977D-01
MO Center= -3.0D-01, 6.3D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.155408 2 C s 130 -8.274404 5 C s
132 -7.788191 5 C py 102 7.539524 4 C px
334 7.537481 15 H s 304 -5.853498 12 H s
159 -5.665991 6 C s 45 -5.484288 2 C py
324 5.107086 14 H s 101 -4.727828 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594324D-01
MO Center= 6.1D-02, 6.7D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.564447 2 C s 198 -14.540919 8 C s
161 -9.483347 6 C py 102 8.287042 4 C px
103 -6.721017 4 C py 314 6.230213 13 H s
133 5.832841 5 C pz 46 -5.166344 2 C pz
104 -4.599256 4 C pz 160 4.358884 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758792D-01
MO Center= 1.8D+00, 7.7D-03, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.146822 2 C s 101 -6.088768 4 C s
178 -5.817067 7 H s 159 4.555038 6 C s
364 4.078263 18 H s 288 -3.830426 11 N pz
162 3.329872 6 C pz 104 -3.223363 4 C pz
314 -2.897813 13 H s 131 -2.710431 5 C px
Vector 73 Occ=0.000000D+00 E= 1.816191D-01
MO Center= 8.8D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.754466 6 C s 130 17.129280 5 C s
43 -14.963533 2 C s 198 -14.455847 8 C s
101 -11.228674 4 C s 131 -10.121099 5 C px
102 -8.485444 4 C px 178 -4.912928 7 H s
104 4.795171 4 C pz 46 3.832302 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913563D-01
MO Center= 7.2D-02, 4.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.801122 4 C s 159 -28.632276 6 C s
131 17.958903 5 C px 43 -14.170909 2 C s
132 -11.301386 5 C py 102 11.205093 4 C px
285 10.215248 11 N s 130 -9.705423 5 C s
162 9.156117 6 C pz 198 -6.761546 8 C s
Vector 75 Occ=0.000000D+00 E= 1.985469D-01
MO Center= -3.2D-01, 2.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.916216 4 C s 159 -20.047513 6 C s
198 18.179331 8 C s 130 -11.375989 5 C s
131 8.515473 5 C px 43 -7.249250 2 C s
162 6.496272 6 C pz 104 5.681370 4 C pz
178 -5.239168 7 H s 102 4.821721 4 C px
Vector 76 Occ=0.000000D+00 E= 2.053563D-01
MO Center= 2.0D-01, -1.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.586001 4 C s 43 -18.475650 2 C s
198 -16.589127 8 C s 161 -12.276359 6 C py
131 9.137562 5 C px 130 9.059307 5 C s
162 6.767877 6 C pz 133 5.731787 5 C pz
159 -4.925706 6 C s 132 -4.875283 5 C py
Vector 77 Occ=0.000000D+00 E= 2.095965D-01
MO Center= 1.1D+00, -8.0D-02, -4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.572369 8 C s 101 10.234998 4 C s
162 7.366466 6 C pz 43 -7.131923 2 C s
161 6.901284 6 C py 159 -6.543639 6 C s
285 -6.400913 11 N s 178 -5.969587 7 H s
199 5.373464 8 C px 160 4.667056 6 C px
Vector 78 Occ=0.000000D+00 E= 2.158529D-01
MO Center= -7.3D-02, 4.4D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.413910 4 C s 43 -17.403318 2 C s
198 -10.042275 8 C s 104 9.879398 4 C pz
132 -8.575803 5 C py 133 -8.200231 5 C pz
130 5.592980 5 C s 334 5.573680 15 H s
344 -4.910471 16 H s 200 -4.007352 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242187D-01
MO Center= 1.2D-01, 4.0D-01, 4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.560930 8 C s 159 -15.674190 6 C s
130 -13.425984 5 C s 161 12.708558 6 C py
101 12.389027 4 C s 285 -6.111255 11 N s
200 6.020290 8 C py 103 5.454171 4 C py
43 -4.186501 2 C s 160 4.108329 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289340D-01
MO Center= -3.6D-01, -6.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.474595 4 C s 159 -8.691497 6 C s
198 -7.830007 8 C s 161 -7.490929 6 C py
131 7.090728 5 C px 133 6.039858 5 C pz
102 5.231630 4 C px 178 4.681001 7 H s
162 -4.280525 6 C pz 194 3.456986 8 C s
Vector 81 Occ=0.000000D+00 E= 2.374438D-01
MO Center= 7.1D-01, -1.7D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.192040 6 C s 198 -12.049429 8 C s
101 -10.968315 4 C s 43 10.869578 2 C s
130 10.164801 5 C s 161 -6.553827 6 C py
126 -4.449521 5 C s 103 4.309835 4 C py
104 -4.023330 4 C pz 285 -3.868787 11 N s
Vector 82 Occ=0.000000D+00 E= 2.412778D-01
MO Center= -3.8D-01, 1.0D+00, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.694967 2 C s 130 -19.340996 5 C s
159 -15.358550 6 C s 131 13.083684 5 C px
102 11.289558 4 C px 104 -9.969310 4 C pz
46 -9.149502 2 C pz 198 8.597377 8 C s
101 -6.411320 4 C s 44 5.906239 2 C px
Vector 83 Occ=0.000000D+00 E= 2.503873D-01
MO Center= 4.3D-01, -2.8D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.595401 6 C s 101 -15.051772 4 C s
130 11.153745 5 C s 285 -10.634721 11 N s
132 -6.530662 5 C py 103 6.484375 4 C py
198 -6.247195 8 C s 178 -5.869487 7 H s
160 5.738081 6 C px 43 5.588772 2 C s
Vector 84 Occ=0.000000D+00 E= 2.619280D-01
MO Center= 1.4D-01, -3.6D-02, -5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.833979 8 C s 43 -9.481196 2 C s
101 7.975681 4 C s 162 6.872336 6 C pz
178 -6.663973 7 H s 104 5.767556 4 C pz
161 4.933595 6 C py 155 4.519619 6 C s
159 -3.909323 6 C s 126 -3.768185 5 C s
Vector 85 Occ=0.000000D+00 E= 2.709875D-01
MO Center= -4.1D-02, -9.9D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -29.059577 8 C s 159 27.100834 6 C s
101 -24.600392 4 C s 130 20.839732 5 C s
200 -8.308106 8 C py 285 -7.591121 11 N s
43 6.314703 2 C s 126 5.499187 5 C s
161 -5.229987 6 C py 227 4.319119 9 O s
Vector 86 Occ=0.000000D+00 E= 2.731429D-01
MO Center= -6.2D-01, -1.9D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.081310 4 C s 159 -18.605728 6 C s
43 -15.298927 2 C s 131 7.762019 5 C px
132 -7.399445 5 C py 103 7.005010 4 C py
130 -6.848984 5 C s 104 6.246571 4 C pz
285 6.187613 11 N s 324 5.591685 14 H s
Vector 87 Occ=0.000000D+00 E= 2.782158D-01
MO Center= 4.4D-01, -4.5D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.792971 4 C s 159 -18.096655 6 C s
43 -16.945186 2 C s 285 16.137933 11 N s
198 15.637209 8 C s 160 -14.284956 6 C px
130 -12.560201 5 C s 162 12.213745 6 C pz
199 8.767028 8 C px 161 6.717252 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831345D-01
MO Center= 4.6D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.086751 4 C s 159 -19.416146 6 C s
198 13.547282 8 C s 130 -11.053938 5 C s
43 -8.045997 2 C s 162 7.183145 6 C pz
200 6.344060 8 C py 131 5.780067 5 C px
161 5.652594 6 C py 132 -4.103436 5 C py
Vector 89 Occ=0.000000D+00 E= 2.865580D-01
MO Center= -5.5D-02, 1.7D-01, 6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.970684 8 C s 130 -8.256434 5 C s
159 -7.789277 6 C s 161 6.045902 6 C py
103 -5.818859 4 C py 43 4.972322 2 C s
131 -4.275940 5 C px 126 -4.222722 5 C s
133 -3.697358 5 C pz 285 3.524508 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912327D-01
MO Center= -1.2D+00, 1.5D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.062224 4 C s 159 -16.661175 6 C s
198 15.678790 8 C s 130 -11.530625 5 C s
43 -11.386336 2 C s 160 6.560201 6 C px
161 5.796208 6 C py 200 4.483026 8 C py
303 3.606283 12 H s 16 3.269962 1 O py
Vector 91 Occ=0.000000D+00 E= 2.982916D-01
MO Center= -1.4D-01, -1.2D+00, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.449835 4 C s 159 -8.400014 6 C s
285 7.404434 11 N s 162 6.978162 6 C pz
130 -5.828123 5 C s 303 -3.789211 12 H s
14 3.286842 1 O s 199 -3.258975 8 C px
201 -3.220100 8 C pz 43 -3.077883 2 C s
Vector 92 Occ=0.000000D+00 E= 3.040540D-01
MO Center= -9.9D-01, 1.0D+00, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.190673 4 C s 43 -29.529916 2 C s
159 -20.242654 6 C s 198 9.527220 8 C s
104 8.400671 4 C pz 46 6.989371 2 C pz
103 -6.252726 4 C py 162 6.082715 6 C pz
324 -5.136824 14 H s 45 4.923926 2 C py
Vector 93 Occ=0.000000D+00 E= 3.141408D-01
MO Center= -5.0D-01, 1.9D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.238828 8 C s 101 14.244324 4 C s
43 -12.201981 2 C s 159 -10.628768 6 C s
160 -9.426668 6 C px 161 8.150068 6 C py
162 7.634481 6 C pz 130 -6.983463 5 C s
103 5.252164 4 C py 39 4.701750 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165051D-01
MO Center= -7.9D-01, -4.5D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.304143 4 C s 159 -8.982674 6 C s
162 7.635286 6 C pz 102 6.816686 4 C px
131 5.837372 5 C px 103 -4.699015 4 C py
201 -4.616392 8 C pz 314 4.122503 13 H s
285 -3.395926 11 N s 161 -3.322445 6 C py
Vector 95 Occ=0.000000D+00 E= 3.217239D-01
MO Center= -8.4D-01, -2.2D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.235741 8 C s 101 14.324919 4 C s
159 -12.429600 6 C s 160 9.819357 6 C px
130 -8.871325 5 C s 285 -6.333244 11 N s
161 6.283832 6 C py 256 -5.455481 10 O s
103 4.172034 4 C py 303 -3.206392 12 H s
Vector 96 Occ=0.000000D+00 E= 3.326448D-01
MO Center= -1.2D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.758278 4 C s 159 -10.132853 6 C s
178 6.905536 7 H s 162 -5.405704 6 C pz
198 4.886162 8 C s 102 4.285764 4 C px
160 4.252834 6 C px 46 -4.034797 2 C pz
285 -3.914116 11 N s 103 -3.346966 4 C py
Vector 97 Occ=0.000000D+00 E= 3.410006D-01
MO Center= -4.4D-01, 5.5D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.712925 11 N s 43 15.586203 2 C s
130 -10.222827 5 C s 160 -9.261227 6 C px
131 7.114734 5 C px 159 -6.826512 6 C s
303 5.701087 12 H s 104 -4.975670 4 C pz
102 4.863711 4 C px 14 -4.557081 1 O s
Vector 98 Occ=0.000000D+00 E= 3.548408D-01
MO Center= -3.8D-01, 7.4D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.212636 2 C s 130 -6.849349 5 C s
72 -6.365547 3 O s 101 -5.014531 4 C s
159 -4.437387 6 C s 131 4.235427 5 C px
324 4.054639 14 H s 102 4.021925 4 C px
103 3.815616 4 C py 162 3.785831 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.617549D-01
MO Center= -4.0D-02, 2.8D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.758357 5 C s 43 -23.264093 2 C s
159 22.498631 6 C s 198 -21.844121 8 C s
101 17.628672 4 C s 178 -7.375509 7 H s
46 7.119306 2 C pz 132 -6.964822 5 C py
161 -6.726197 6 C py 177 -6.369411 7 H s
Vector 100 Occ=0.000000D+00 E= 3.668977D-01
MO Center= 1.5D-01, -3.1D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.861679 4 C s 159 -12.463990 6 C s
198 -10.364076 8 C s 285 7.775517 11 N s
256 7.632261 10 O s 43 -7.562097 2 C s
131 7.047989 5 C px 102 6.188682 4 C px
132 -5.112104 5 C py 162 4.676624 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.812883D-01
MO Center= -7.4D-01, 6.9D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.161618 8 C s 130 10.925120 5 C s
159 10.618448 6 C s 43 8.984967 2 C s
161 -8.080821 6 C py 162 -7.375138 6 C pz
14 -7.067149 1 O s 103 -6.839858 4 C py
132 5.948024 5 C py 133 5.128556 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.859406D-01
MO Center= 2.4D-01, -7.0D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.751073 4 C s 159 -21.318688 6 C s
198 -16.549497 8 C s 256 15.169963 10 O s
285 12.331242 11 N s 131 11.010213 5 C px
102 8.848113 4 C px 130 -8.344618 5 C s
162 7.709762 6 C pz 353 -7.603764 17 H s
Vector 103 Occ=0.000000D+00 E= 3.925656D-01
MO Center= -1.1D-01, -3.2D-01, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.989390 4 C s 43 -16.986995 2 C s
159 -12.213534 6 C s 198 -10.433755 8 C s
14 8.167456 1 O s 131 6.405546 5 C px
303 -6.360307 12 H s 285 6.134379 11 N s
39 -6.091652 2 C s 133 6.048075 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.956501D-01
MO Center= -5.9D-01, 2.6D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.718220 4 C s 159 -23.363070 6 C s
131 13.741368 5 C px 285 13.661357 11 N s
102 12.152389 4 C px 14 -10.851579 1 O s
198 -10.551512 8 C s 130 -9.921233 5 C s
43 9.579059 2 C s 132 -6.868553 5 C py
Vector 105 Occ=0.000000D+00 E= 4.145688D-01
MO Center= -2.2D-02, -4.2D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.146479 2 C s 285 -13.565222 11 N s
101 -12.211722 4 C s 14 -10.172405 1 O s
160 8.510949 6 C px 256 5.872099 10 O s
199 -5.665305 8 C px 303 5.633117 12 H s
46 -4.361558 2 C pz 104 -4.044594 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.292955D-01
MO Center= -2.8D-01, 3.1D-01, -9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.087751 2 C s 130 -9.473080 5 C s
159 -8.908859 6 C s 103 7.800845 4 C py
39 6.106573 2 C s 131 6.053364 5 C px
314 -5.564487 13 H s 227 5.259221 9 O s
162 5.008009 6 C pz 198 4.719441 8 C s
Vector 107 Occ=0.000000D+00 E= 4.402200D-01
MO Center= -9.5D-02, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.673201 8 C s 159 24.057989 6 C s
101 -20.547791 4 C s 130 17.932717 5 C s
97 -9.845856 4 C s 131 -7.956290 5 C px
200 -6.268954 8 C py 161 -5.287213 6 C py
227 5.095816 9 O s 39 4.073046 2 C s
Vector 108 Occ=0.000000D+00 E= 4.486107D-01
MO Center= 4.8D-01, 2.6D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.984196 8 C s 132 7.264918 5 C py
101 -7.074272 4 C s 126 6.226632 5 C s
194 6.141623 8 C s 227 -5.968177 9 O s
285 -5.972532 11 N s 200 5.856608 8 C py
161 5.493453 6 C py 256 -5.445986 10 O s
Vector 109 Occ=0.000000D+00 E= 4.556443D-01
MO Center= -4.6D-01, 6.4D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.205905 6 C s 72 7.099135 3 O s
101 -6.914844 4 C s 43 -6.319168 2 C s
155 6.068948 6 C s 39 -4.808873 2 C s
162 4.629228 6 C pz 103 4.590988 4 C py
130 4.163076 5 C s 133 -3.724886 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.695791D-01
MO Center= -7.2D-02, 8.7D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.492297 6 C s 43 7.261530 2 C s
194 -6.338374 8 C s 133 -4.904488 5 C pz
39 4.645655 2 C s 227 4.093952 9 O s
14 -4.043258 1 O s 72 -3.939027 3 O s
162 3.919577 6 C pz 103 -3.833252 4 C py
Vector 111 Occ=0.000000D+00 E= 4.786273D-01
MO Center= -7.3D-01, 2.6D-01, -3.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.465827 2 C s 198 10.744724 8 C s
227 -7.861981 9 O s 14 -7.636399 1 O s
39 7.551707 2 C s 159 -6.643609 6 C s
155 6.253529 6 C s 97 6.142322 4 C s
130 -5.355909 5 C s 72 -4.686664 3 O s
Vector 112 Occ=0.000000D+00 E= 4.820472D-01
MO Center= 2.3D-01, 1.5D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.887906 4 C s 43 -14.106112 2 C s
159 -9.083331 6 C s 133 7.713424 5 C pz
161 -5.426165 6 C py 198 -5.138489 8 C s
344 5.096363 16 H s 126 -4.901920 5 C s
103 -4.744098 4 C py 39 -4.713446 2 C s
Vector 113 Occ=0.000000D+00 E= 4.993202D-01
MO Center= 3.6D-03, -9.7D-02, -4.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.339665 8 C s 130 -14.092032 5 C s
159 -11.911636 6 C s 227 -8.423676 9 O s
194 8.272518 8 C s 161 8.074535 6 C py
43 5.972352 2 C s 200 5.566564 8 C py
285 5.227519 11 N s 256 -4.979426 10 O s
Vector 114 Occ=0.000000D+00 E= 5.211001D-01
MO Center= 1.8D+00, 1.1D-01, -2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.705948 5 C s 43 8.596958 2 C s
194 7.194822 8 C s 155 -6.232822 6 C s
373 -5.109499 19 H s 256 -4.948766 10 O s
198 4.687119 8 C s 130 -3.955462 5 C s
14 -3.528772 1 O s 39 3.514320 2 C s
center of mass
--------------
x = -0.13383335 y = -0.01703904 z = 0.08138840
moments of inertia (a.u.)
------------------
1491.640523129997 550.033282427454 441.126548094817
550.033282427454 1571.942098173623 -311.328456936532
441.126548094817 -311.328456936532 2271.283370625178
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.257151 3.175091 3.175091 -4.093030
1 0 1 0 0.146427 -0.862924 -0.862924 1.872275
1 0 0 1 -1.055160 -1.797982 -1.797982 2.540803
2 2 0 0 -41.158617 -343.157168 -343.157168 645.155718
2 1 1 0 4.299267 141.528390 141.528390 -278.757513
2 1 0 1 5.920552 114.601114 114.601114 -223.281676
2 0 2 0 -54.485331 -312.592842 -312.592842 570.700353
2 0 1 1 -6.591198 -77.206327 -77.206327 147.821456
2 0 0 2 -46.912584 -131.871472 -131.871472 216.830361
Line search:
step= 1.00 grad=-1.9D-06 hess= 1.0D-06 energy= -551.835183 mode=accept
new step= 1.00 predicted energy= -551.835183
--------
Step 23
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.79136577 0.12735280 1.46178021
2 C 6.0000 -1.61202860 1.26530696 0.76855345
3 O 8.0000 -1.82277382 2.33924960 1.26921386
4 C 6.0000 -1.10517725 1.10829057 -0.66179456
5 C 6.0000 0.42913088 1.03759524 -0.74845290
6 C 6.0000 1.12082856 -0.10120525 0.03053825
7 H 1.0000 0.91063206 0.01964783 1.09439983
8 C 6.0000 0.54733609 -1.47085166 -0.36880658
9 O 8.0000 -0.56659097 -1.83516390 -0.05708245
10 O 8.0000 1.35905382 -2.22348667 -1.09882234
11 N 7.0000 2.56769841 -0.09272719 -0.24206988
12 H 1.0000 -1.50900771 -0.65139297 0.93576275
13 H 1.0000 -1.43199453 1.99047287 -1.20756297
14 H 1.0000 -1.55426394 0.23341964 -1.12936007
15 H 1.0000 0.84380930 1.97620251 -0.37559495
16 H 1.0000 0.71197954 0.95660857 -1.80100838
17 H 1.0000 2.19874323 -1.71040162 -1.15619626
18 H 1.0000 3.11143092 -0.26035891 0.59421895
19 H 1.0000 2.87171952 0.78722799 -0.63657468
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.6183888401
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.0930304357 1.8722751005 2.5408031617
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14911E-06
Largest S eigenvalue : 6.14911E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1651.8
Time prior to 1st pass: 1651.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351832071 -1.12D+03 1.75D-07 2.88D-09 1657.4
d= 0,ls=0.0,diis 2 -551.8351832070 9.57D-11 2.19D-07 3.95D-09 1663.0
Total DFT energy = -551.835183207002
One electron energy = -1880.884788826566
Coulomb energy = 832.304996373790
Exchange-Corr. energy = -71.873779594356
Nuclear repulsion energy = 568.618388840130
Numeric. integr. density = 78.000039010889
Total iterative time = 11.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020421D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452874 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138541D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408464 10 O s 252 0.252289 10 O s
219 0.248976 9 O s 190 0.226975 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099351D+00
MO Center= -1.7D+00, 8.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400656 1 O s 64 0.261512 3 O s
10 0.244554 1 O s 35 0.230215 2 C s
68 0.157223 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056556D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413830 9 O s 248 -0.305506 10 O s
223 0.300093 9 O s 252 -0.194649 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018706D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402149 3 O s 6 -0.331770 1 O s
68 0.277969 3 O s 10 -0.211328 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484073D-01
MO Center= 2.2D+00, -1.6D-02, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433050 11 N s 151 0.224723 6 C s
281 0.223078 11 N s 273 -0.150506 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253395D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313982 5 C s 93 0.263972 4 C s
277 -0.175522 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434927D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294873 6 C s 93 -0.264033 4 C s
277 -0.163385 11 N s 190 0.155655 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735796D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297817 5 C s 190 -0.188790 8 C s
93 -0.175215 4 C s 35 -0.157136 2 C s
Vector 19 Occ=2.000000D+00 E=-6.366643D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.267957 10 O px 190 -0.198168 8 C s
245 0.183280 10 O px 253 0.175628 10 O px
Vector 20 Occ=2.000000D+00 E=-6.111626D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288220 1 O py 35 0.241777 2 C s
4 0.196992 1 O py 12 0.184116 1 O py
Vector 21 Occ=2.000000D+00 E=-5.653412D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157466 8 C s
Vector 22 Occ=2.000000D+00 E=-5.519012D-01
MO Center= 1.4D+00, 1.5D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168749 11 N pz 362 0.167379 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287035D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205284 11 N px 152 0.188612 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128506D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172520 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998503D-01
MO Center= 1.2D-01, -4.2D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.186334 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781657D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192417 8 C px 223 0.183325 9 O s
220 -0.170476 9 O px 251 0.156069 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629208D-01
MO Center= -4.6D-01, -9.8D-02, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.242613 4 C s 159 -0.183850 6 C s
9 -0.153904 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572196D-01
MO Center= -8.1D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163790 3 O s 36 0.159774 2 C px
Vector 29 Occ=2.000000D+00 E=-4.464816D-01
MO Center= -5.9D-01, 9.0D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.181294 3 O s 66 0.168128 3 O py
250 0.150900 10 O py
Vector 30 Occ=2.000000D+00 E=-4.232262D-01
MO Center= -4.8D-02, -1.2D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145655 5 C pz 251 0.132539 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.085519D-01
MO Center= -2.3D-01, 6.1D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.218554 6 C s 198 -0.204808 8 C s
130 0.201349 5 C s 250 0.174733 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977980D-01
MO Center= -9.6D-02, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.169276 8 C s
Vector 33 Occ=2.000000D+00 E=-3.876852D-01
MO Center= -1.1D-01, 4.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188670 5 C px 94 0.175309 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641595D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244172 1 O pz 13 0.195285 1 O pz
5 0.169304 1 O pz 10 0.164969 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513874D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.329277 4 C s 159 -0.305568 6 C s
222 -0.262590 9 O pz 251 0.247536 10 O pz
226 -0.232211 9 O pz 255 0.226903 10 O pz
130 -0.192637 5 C s 218 -0.179378 9 O pz
247 0.168766 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351597D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.197092 11 N pz 279 0.194803 11 N py
283 0.192790 11 N py 221 0.190723 9 O py
284 0.186049 11 N pz 225 0.178098 9 O py
281 -0.159855 11 N s
Vector 37 Occ=2.000000D+00 E=-3.199378D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280634 3 O px 7 0.264895 1 O px
11 0.254469 1 O px 69 -0.242634 3 O px
61 -0.191873 3 O px 3 0.181689 1 O px
Vector 38 Occ=2.000000D+00 E=-2.988139D-01
MO Center= 6.2D-01, -8.4D-01, -9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253748 9 O py 225 0.240954 9 O py
217 0.176178 9 O py 279 -0.163718 11 N py
283 -0.157180 11 N py
Vector 39 Occ=2.000000D+00 E=-2.761092D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.439710 4 C s 67 -0.346586 3 O pz
71 -0.315474 3 O pz 159 -0.256054 6 C s
63 -0.240013 3 O pz 43 -0.190954 2 C s
Vector 40 Occ=0.000000D+00 E=-3.805762D-02
MO Center= 2.2D+00, 2.2D-01, -2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.377791 6 C s 130 1.169362 5 C s
43 1.108139 2 C s 364 -0.755667 18 H s
160 0.689676 6 C px 334 -0.634162 15 H s
178 -0.603184 7 H s 374 -0.584278 19 H s
155 0.486399 6 C s 281 0.457320 11 N s
Vector 41 Occ=0.000000D+00 E=-3.262650D-02
MO Center= 1.3D+00, -9.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.618541 6 C s 374 -0.539605 19 H s
364 -0.511397 18 H s 130 0.487179 5 C s
160 0.404050 6 C px 197 -0.371836 8 C pz
281 0.371925 11 N s 162 -0.368620 6 C pz
178 0.359820 7 H s 344 -0.339428 16 H s
Vector 42 Occ=0.000000D+00 E=-1.459425D-02
MO Center= 1.4D-01, 9.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.853148 4 C s 344 -1.634561 16 H s
198 1.278356 8 C s 314 -1.104022 13 H s
159 -1.014037 6 C s 178 0.841194 7 H s
364 0.804332 18 H s 133 -0.771476 5 C pz
161 0.550016 6 C py 162 -0.433748 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.791115D-04
MO Center= 1.4D+00, 4.9D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.241902 8 C s 374 1.668385 19 H s
178 -1.568308 7 H s 130 -1.221372 5 C s
334 1.129443 15 H s 324 -1.084767 14 H s
162 0.951847 6 C pz 161 0.910025 6 C py
133 -0.868301 5 C pz 200 0.766455 8 C py
Vector 44 Occ=0.000000D+00 E= 6.064785D-03
MO Center= -1.1D+00, 1.4D+00, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.780426 4 C s 198 2.082514 8 C s
178 -1.517306 7 H s 314 -1.492302 13 H s
43 1.212400 2 C s 131 1.210889 5 C px
159 -1.052724 6 C s 334 -1.046449 15 H s
162 0.897530 6 C pz 103 0.753855 4 C py
Vector 45 Occ=0.000000D+00 E= 6.696666D-03
MO Center= 1.6D+00, -3.4D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.404927 8 C s 354 -1.937788 17 H s
159 -1.827815 6 C s 130 -1.788410 5 C s
344 -1.295857 16 H s 161 1.187514 6 C py
178 1.139303 7 H s 334 1.035119 15 H s
199 0.949611 8 C px 314 0.926622 13 H s
Vector 46 Occ=0.000000D+00 E= 2.717983D-02
MO Center= 1.1D+00, 4.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.376784 4 C s 159 -3.463428 6 C s
160 2.552954 6 C px 364 -2.232477 18 H s
178 2.107112 7 H s 314 -1.863158 13 H s
334 1.788801 15 H s 132 -1.655615 5 C py
43 -1.567729 2 C s 131 1.249882 5 C px
Vector 47 Occ=0.000000D+00 E= 3.210518D-02
MO Center= -3.5D-01, 3.7D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.771347 6 C s 101 6.510839 4 C s
130 -4.232187 5 C s 324 -3.661084 14 H s
344 2.955516 16 H s 103 -2.845058 4 C py
314 2.820844 13 H s 198 2.786945 8 C s
374 -2.211280 19 H s 131 1.866837 5 C px
Vector 48 Occ=0.000000D+00 E= 3.394385D-02
MO Center= 8.9D-01, 4.1D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.082383 16 H s 198 3.827463 8 C s
314 -3.121747 13 H s 334 -2.718758 15 H s
130 -2.596001 5 C s 43 2.373921 2 C s
178 2.339198 7 H s 133 2.326305 5 C pz
101 -2.208305 4 C s 354 -2.208971 17 H s
Vector 49 Occ=0.000000D+00 E= 4.392264D-02
MO Center= 2.5D-01, -5.9D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.033731 2 C s 101 -5.915281 4 C s
198 5.883517 8 C s 130 -4.525940 5 C s
334 3.873435 15 H s 324 3.301691 14 H s
161 3.199283 6 C py 103 2.762336 4 C py
314 -2.394981 13 H s 304 -2.338951 12 H s
Vector 50 Occ=0.000000D+00 E= 5.241033D-02
MO Center= 2.3D-01, -7.9D-02, -1.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.873879 5 C px 43 3.767658 2 C s
334 3.583771 15 H s 178 -3.478024 7 H s
132 -3.187693 5 C py 324 3.060073 14 H s
162 2.711156 6 C pz 103 2.643020 4 C py
102 2.472000 4 C px 160 -2.280322 6 C px
Vector 51 Occ=0.000000D+00 E= 6.098714D-02
MO Center= 4.2D-01, 5.8D-01, 2.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.213846 2 C s 285 -4.440307 11 N s
160 3.530742 6 C px 101 -3.390992 4 C s
159 3.233268 6 C s 314 2.927068 13 H s
364 -2.741470 18 H s 344 -2.696036 16 H s
130 2.531771 5 C s 131 2.447794 5 C px
Vector 52 Occ=0.000000D+00 E= 7.357014D-02
MO Center= 9.6D-01, 2.1D-01, 9.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.674559 11 N s 178 4.785074 7 H s
101 -4.719634 4 C s 160 -4.236955 6 C px
130 -3.125727 5 C s 374 3.057492 19 H s
131 -2.904215 5 C px 162 -2.411027 6 C pz
198 -2.241359 8 C s 200 -1.725291 8 C py
Vector 53 Occ=0.000000D+00 E= 8.256521D-02
MO Center= -9.0D-01, 6.3D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.263422 4 C s 43 -10.123645 2 C s
45 3.200917 2 C py 104 2.980052 4 C pz
46 2.846688 2 C pz 159 -2.829311 6 C s
103 -2.726318 4 C py 200 -2.693754 8 C py
160 -2.600920 6 C px 324 -2.576806 14 H s
Vector 54 Occ=0.000000D+00 E= 8.511616D-02
MO Center= 1.7D-01, -3.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.740096 4 C s 159 -8.121820 6 C s
160 -5.665488 6 C px 43 -4.316333 2 C s
131 3.691238 5 C px 285 3.493923 11 N s
130 -3.447301 5 C s 324 3.422782 14 H s
314 -3.036885 13 H s 178 2.190988 7 H s
Vector 55 Occ=0.000000D+00 E= 8.773906D-02
MO Center= 7.6D-02, 4.4D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.765638 8 C s 43 6.235720 2 C s
161 5.161449 6 C py 104 -4.863542 4 C pz
130 -3.837356 5 C s 324 -2.613997 14 H s
101 -2.593650 4 C s 199 2.339016 8 C px
159 -2.207346 6 C s 200 2.020874 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247412D-02
MO Center= 3.7D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.446717 8 C s 159 -7.346190 6 C s
130 -6.707015 5 C s 200 4.485913 8 C py
43 4.374492 2 C s 101 3.697446 4 C s
102 2.049475 4 C px 201 1.822072 8 C pz
160 1.713190 6 C px 227 -1.625537 9 O s
Vector 57 Occ=0.000000D+00 E= 9.851132D-02
MO Center= -4.0D-01, 6.9D-01, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.047164 8 C s 43 8.723619 2 C s
101 -8.316159 4 C s 130 -5.269684 5 C s
161 5.165083 6 C py 46 -3.664400 2 C pz
200 2.561538 8 C py 314 -2.302080 13 H s
131 -2.182076 5 C px 104 -1.853934 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.025035D-01
MO Center= 1.1D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.657511 4 C s 131 5.453732 5 C px
334 -4.564680 15 H s 159 -4.381936 6 C s
198 3.899437 8 C s 344 -3.839569 16 H s
43 3.807084 2 C s 314 -2.699618 13 H s
103 2.407293 4 C py 178 1.956324 7 H s
Vector 59 Occ=0.000000D+00 E= 1.056900D-01
MO Center= 1.6D-01, -4.8D-01, -5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.707810 4 C s 159 -14.809224 6 C s
198 12.517891 8 C s 130 -10.557990 5 C s
162 7.505772 6 C pz 160 -6.168128 6 C px
285 5.266065 11 N s 131 5.100470 5 C px
43 -4.708610 2 C s 178 -4.606766 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102743D-01
MO Center= 8.5D-01, 4.9D-02, 9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.219566 6 C s 101 -12.121482 4 C s
130 9.529521 5 C s 43 8.935448 2 C s
178 -7.670052 7 H s 198 -5.119792 8 C s
162 3.985238 6 C pz 131 -3.368299 5 C px
102 -2.596094 4 C px 200 -2.392125 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178441D-01
MO Center= 6.4D-01, -7.0D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.973693 8 C s 43 -10.914256 2 C s
161 7.677146 6 C py 159 -6.486627 6 C s
101 6.090627 4 C s 104 5.694214 4 C pz
130 -5.348060 5 C s 131 -5.374056 5 C px
133 -4.785736 5 C pz 178 4.269932 7 H s
Vector 62 Occ=0.000000D+00 E= 1.285630D-01
MO Center= -2.5D-01, 1.2D+00, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.532534 4 C s 178 -7.478537 7 H s
162 6.585378 6 C pz 334 6.501975 15 H s
132 -6.057398 5 C py 133 -5.074160 5 C pz
344 -4.981958 16 H s 198 -4.285765 8 C s
131 4.003221 5 C px 44 2.949652 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302583D-01
MO Center= 8.8D-02, 5.1D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.431382 8 C s 159 -16.360778 6 C s
130 -14.742382 5 C s 101 9.121648 4 C s
161 7.796755 6 C py 103 -6.132346 4 C py
200 5.844418 8 C py 314 5.843051 13 H s
334 -5.393626 15 H s 132 4.865490 5 C py
Vector 64 Occ=0.000000D+00 E= 1.336778D-01
MO Center= 3.2D-01, 3.4D-01, 3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.047649 6 C s 43 -7.869841 2 C s
131 -7.833634 5 C px 102 -6.488632 4 C px
130 6.310545 5 C s 285 -5.873646 11 N s
101 -5.838696 4 C s 160 5.749973 6 C px
46 5.251484 2 C pz 103 4.613380 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376183D-01
MO Center= 5.9D-01, 2.9D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.195602 4 C s 162 5.223227 6 C pz
344 -4.175773 16 H s 160 3.884324 6 C px
324 -3.811245 14 H s 178 -3.578003 7 H s
133 -3.476181 5 C pz 354 3.123635 17 H s
45 3.039743 2 C py 199 -2.933665 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415291D-01
MO Center= -7.5D-01, 2.8D-02, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.520153 8 C s 324 10.683018 14 H s
161 9.522750 6 C py 133 -6.795388 5 C pz
130 -6.385882 5 C s 199 5.230129 8 C px
43 -5.012498 2 C s 103 4.905782 4 C py
344 -4.860833 16 H s 178 -4.767087 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442723D-01
MO Center= 2.4D-01, 6.8D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.162486 4 C s 159 -15.674375 6 C s
130 -10.613741 5 C s 198 9.928461 8 C s
160 4.623405 6 C px 344 4.370975 16 H s
314 -4.102563 13 H s 102 2.534861 4 C px
199 2.365465 8 C px 162 2.155321 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486640D-01
MO Center= 3.4D-01, -4.1D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.654720 4 C s 43 -22.201046 2 C s
46 6.756419 2 C pz 104 6.407213 4 C pz
159 -6.118996 6 C s 130 4.785160 5 C s
314 3.634905 13 H s 324 -3.172521 14 H s
198 -3.096333 8 C s 44 -3.010129 2 C px
Vector 69 Occ=0.000000D+00 E= 1.516252D-01
MO Center= 9.6D-01, -2.7D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.822561 5 C s 198 -10.404257 8 C s
159 8.316250 6 C s 43 -8.200533 2 C s
285 -5.023325 11 N s 160 4.147559 6 C px
101 3.550609 4 C s 131 -3.302899 5 C px
200 -2.947357 8 C py 161 -2.888376 6 C py
Vector 70 Occ=0.000000D+00 E= 1.577976D-01
MO Center= -3.0D-01, 6.3D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.154290 2 C s 130 -8.274392 5 C s
132 -7.788174 5 C py 102 7.538913 4 C px
334 7.537720 15 H s 304 -5.853563 12 H s
159 -5.665717 6 C s 45 -5.484260 2 C py
324 5.107290 14 H s 101 -4.727876 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594321D-01
MO Center= 6.1D-02, 6.7D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.565363 2 C s 198 -14.541155 8 C s
161 -9.483357 6 C py 102 8.287439 4 C px
103 -6.720825 4 C py 314 6.230269 13 H s
133 5.832700 5 C pz 46 -5.166529 2 C pz
104 -4.599292 4 C pz 160 4.359156 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758787D-01
MO Center= 1.8D+00, 7.7D-03, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.146857 2 C s 101 -6.088888 4 C s
178 -5.817116 7 H s 159 4.555147 6 C s
364 4.078265 18 H s 288 -3.830431 11 N pz
162 3.329888 6 C pz 104 -3.223413 4 C pz
314 -2.897807 13 H s 131 -2.710486 5 C px
Vector 73 Occ=0.000000D+00 E= 1.816188D-01
MO Center= 8.8D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.755197 6 C s 130 17.129784 5 C s
43 -14.964107 2 C s 198 -14.455822 8 C s
101 -11.229259 4 C s 131 -10.121546 5 C px
102 -8.485869 4 C px 178 -4.912902 7 H s
104 4.795348 4 C pz 46 3.832460 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913562D-01
MO Center= 7.2D-02, 4.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.802053 4 C s 159 -28.632304 6 C s
131 17.958953 5 C px 43 -14.171853 2 C s
132 -11.301525 5 C py 102 11.205027 4 C px
285 10.215318 11 N s 130 -9.705095 5 C s
162 9.156349 6 C pz 198 -6.761799 8 C s
Vector 75 Occ=0.000000D+00 E= 1.985473D-01
MO Center= -3.2D-01, 2.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.917271 4 C s 159 -20.047244 6 C s
198 18.178551 8 C s 130 -11.375245 5 C s
131 8.515758 5 C px 43 -7.250060 2 C s
162 6.496609 6 C pz 104 5.681473 4 C pz
178 -5.239399 7 H s 102 4.821717 4 C px
Vector 76 Occ=0.000000D+00 E= 2.053563D-01
MO Center= 2.0D-01, -1.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.583695 4 C s 43 -18.474248 2 C s
198 -16.589750 8 C s 161 -12.276588 6 C py
131 9.137131 5 C px 130 9.059614 5 C s
162 6.767421 6 C pz 133 5.732035 5 C pz
159 -4.924626 6 C s 132 -4.874863 5 C py
Vector 77 Occ=0.000000D+00 E= 2.095963D-01
MO Center= 1.1D+00, -8.0D-02, -4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.572333 8 C s 101 10.234603 4 C s
162 7.366405 6 C pz 43 -7.132017 2 C s
161 6.901495 6 C py 159 -6.543395 6 C s
285 -6.400949 11 N s 178 -5.969521 7 H s
199 5.373501 8 C px 160 4.667018 6 C px
Vector 78 Occ=0.000000D+00 E= 2.158529D-01
MO Center= -7.3D-02, 4.4D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.414309 4 C s 43 -17.402737 2 C s
198 -10.041766 8 C s 104 9.879319 4 C pz
132 -8.575933 5 C py 133 -8.200274 5 C pz
130 5.592498 5 C s 334 5.573637 15 H s
344 -4.910609 16 H s 200 -4.007219 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242185D-01
MO Center= 1.2D-01, 4.0D-01, 4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.560923 8 C s 159 -15.674100 6 C s
130 -13.425987 5 C s 161 12.708296 6 C py
101 12.388713 4 C s 285 -6.111335 11 N s
200 6.020383 8 C py 103 5.454149 4 C py
43 -4.186154 2 C s 160 4.108360 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289343D-01
MO Center= -3.6D-01, -6.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.473841 4 C s 159 -8.690840 6 C s
198 -7.830563 8 C s 161 -7.491081 6 C py
131 7.090437 5 C px 133 6.039953 5 C pz
102 5.231450 4 C px 178 4.681082 7 H s
162 -4.280725 6 C pz 194 3.456893 8 C s
Vector 81 Occ=0.000000D+00 E= 2.374434D-01
MO Center= 7.1D-01, -1.7D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.193260 6 C s 198 -12.050157 8 C s
101 -10.968649 4 C s 43 10.867677 2 C s
130 10.166003 5 C s 161 -6.553906 6 C py
126 -4.449685 5 C s 103 4.309712 4 C py
104 -4.022925 4 C pz 285 -3.869065 11 N s
Vector 82 Occ=0.000000D+00 E= 2.412777D-01
MO Center= -3.8D-01, 1.0D+00, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.695789 2 C s 130 -19.340572 5 C s
159 -15.357866 6 C s 131 13.083697 5 C px
102 11.289462 4 C px 104 -9.969676 4 C pz
46 -9.149646 2 C pz 198 8.596830 8 C s
101 -6.412193 4 C s 44 5.906343 2 C px
Vector 83 Occ=0.000000D+00 E= 2.503872D-01
MO Center= 4.3D-01, -2.8D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.595308 6 C s 101 -15.051843 4 C s
130 11.153629 5 C s 285 -10.634730 11 N s
132 -6.530723 5 C py 103 6.484461 4 C py
198 -6.247183 8 C s 178 -5.869466 7 H s
160 5.738091 6 C px 43 5.589178 2 C s
Vector 84 Occ=0.000000D+00 E= 2.619280D-01
MO Center= 1.4D-01, -3.6D-02, -5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.833699 8 C s 43 -9.481081 2 C s
101 7.975278 4 C s 162 6.872336 6 C pz
178 -6.664012 7 H s 104 5.767506 4 C pz
161 4.933454 6 C py 155 4.519584 6 C s
159 -3.908974 6 C s 126 -3.768138 5 C s
Vector 85 Occ=0.000000D+00 E= 2.709878D-01
MO Center= -4.1D-02, -9.9D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -29.060077 8 C s 159 27.101705 6 C s
101 -24.601437 4 C s 130 20.840285 5 C s
200 -8.308147 8 C py 285 -7.591495 11 N s
43 6.315066 2 C s 126 5.499165 5 C s
161 -5.230211 6 C py 227 4.319139 9 O s
Vector 86 Occ=0.000000D+00 E= 2.731430D-01
MO Center= -6.2D-01, -1.9D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.080609 4 C s 159 -18.605076 6 C s
43 -15.298706 2 C s 131 7.761952 5 C px
132 -7.399481 5 C py 103 7.005037 4 C py
130 -6.848544 5 C s 104 6.246504 4 C pz
285 6.187319 11 N s 324 5.591749 14 H s
Vector 87 Occ=0.000000D+00 E= 2.782157D-01
MO Center= 4.4D-01, -4.5D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.793202 4 C s 159 -18.096833 6 C s
43 -16.945210 2 C s 285 16.137950 11 N s
198 15.637240 8 C s 160 -14.284980 6 C px
130 -12.560281 5 C s 162 12.213887 6 C pz
199 8.767017 8 C px 161 6.717308 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831347D-01
MO Center= 4.6D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.086642 4 C s 159 -19.416493 6 C s
198 13.547676 8 C s 130 -11.054377 5 C s
43 -8.045389 2 C s 162 7.183255 6 C pz
200 6.344036 8 C py 131 5.779912 5 C px
161 5.652807 6 C py 132 -4.103496 5 C py
Vector 89 Occ=0.000000D+00 E= 2.865580D-01
MO Center= -5.5D-02, 1.7D-01, 6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.969975 8 C s 130 -8.255967 5 C s
159 -7.788115 6 C s 161 6.045572 6 C py
103 -5.818893 4 C py 43 4.973299 2 C s
131 -4.276302 5 C px 126 -4.222628 5 C s
133 -3.697172 5 C pz 285 3.524619 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912330D-01
MO Center= -1.2D+00, 1.5D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.061642 4 C s 159 -16.660664 6 C s
198 15.678397 8 C s 130 -11.530268 5 C s
43 -11.386266 2 C s 160 6.560102 6 C px
161 5.796175 6 C py 200 4.483015 8 C py
303 3.606358 12 H s 16 3.269994 1 O py
Vector 91 Occ=0.000000D+00 E= 2.982918D-01
MO Center= -1.4D-01, -1.2D+00, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.448560 4 C s 159 -8.399393 6 C s
285 7.404426 11 N s 162 6.977861 6 C pz
130 -5.827992 5 C s 303 -3.789247 12 H s
14 3.286900 1 O s 199 -3.259083 8 C px
201 -3.220084 8 C pz 43 -3.077112 2 C s
Vector 92 Occ=0.000000D+00 E= 3.040540D-01
MO Center= -9.9D-01, 1.0D+00, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.191394 4 C s 43 -29.530112 2 C s
159 -20.243176 6 C s 198 9.527428 8 C s
104 8.400760 4 C pz 46 6.989435 2 C pz
103 -6.252772 4 C py 162 6.082755 6 C pz
324 -5.136909 14 H s 45 4.923965 2 C py
Vector 93 Occ=0.000000D+00 E= 3.141408D-01
MO Center= -5.0D-01, 1.9D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.238315 8 C s 101 14.245248 4 C s
43 -12.202192 2 C s 159 -10.628928 6 C s
160 -9.426662 6 C px 161 8.149725 6 C py
162 7.635007 6 C pz 130 -6.983192 5 C s
103 5.251780 4 C py 39 4.701714 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165055D-01
MO Center= -7.9D-01, -4.5D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.303253 4 C s 159 -8.981979 6 C s
162 7.634867 6 C pz 102 6.816657 4 C px
131 5.837133 5 C px 103 -4.699264 4 C py
201 -4.616409 8 C pz 314 4.122681 13 H s
285 -3.396163 11 N s 161 -3.322832 6 C py
Vector 95 Occ=0.000000D+00 E= 3.217242D-01
MO Center= -8.4D-01, -2.2D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.235923 8 C s 101 14.324288 4 C s
159 -12.429422 6 C s 160 9.819234 6 C px
130 -8.871416 5 C s 285 -6.333232 11 N s
161 6.283956 6 C py 256 -5.455506 10 O s
103 4.172131 4 C py 303 -3.206363 12 H s
Vector 96 Occ=0.000000D+00 E= 3.326451D-01
MO Center= -1.2D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.758149 4 C s 159 -10.133051 6 C s
178 6.905479 7 H s 162 -5.405585 6 C pz
198 4.886354 8 C s 102 4.285845 4 C px
160 4.252568 6 C px 46 -4.034932 2 C pz
285 -3.913816 11 N s 103 -3.346833 4 C py
Vector 97 Occ=0.000000D+00 E= 3.410006D-01
MO Center= -4.4D-01, 5.5D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.713107 11 N s 43 15.585898 2 C s
130 -10.222816 5 C s 160 -9.261291 6 C px
131 7.114789 5 C px 159 -6.826623 6 C s
303 5.701101 12 H s 104 -4.975604 4 C pz
102 4.863728 4 C px 14 -4.557076 1 O s
Vector 98 Occ=0.000000D+00 E= 3.548407D-01
MO Center= -3.8D-01, 7.4D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.212252 2 C s 130 -6.848468 5 C s
72 -6.365674 3 O s 101 -5.014293 4 C s
159 -4.436652 6 C s 131 4.235413 5 C px
324 4.054702 14 H s 102 4.021772 4 C px
103 3.815874 4 C py 162 3.785965 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.617549D-01
MO Center= -4.0D-02, 2.8D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.758617 5 C s 43 -23.264353 2 C s
159 22.498839 6 C s 198 -21.844273 8 C s
101 17.628722 4 C s 178 -7.375379 7 H s
46 7.119380 2 C pz 132 -6.964768 5 C py
161 -6.726275 6 C py 177 -6.369388 7 H s
Vector 100 Occ=0.000000D+00 E= 3.668977D-01
MO Center= 1.5D-01, -3.1D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.861986 4 C s 159 -12.464059 6 C s
198 -10.364221 8 C s 285 7.775429 11 N s
256 7.632332 10 O s 43 -7.562160 2 C s
131 7.048033 5 C px 102 6.188730 4 C px
132 -5.112119 5 C py 162 4.676719 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.812886D-01
MO Center= -7.4D-01, 6.9D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.160679 8 C s 130 10.925116 5 C s
159 10.618890 6 C s 43 8.985272 2 C s
161 -8.080586 6 C py 162 -7.375500 6 C pz
14 -7.067146 1 O s 103 -6.839848 4 C py
132 5.948364 5 C py 133 5.128627 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.859409D-01
MO Center= 2.4D-01, -7.0D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.751559 4 C s 159 -21.318565 6 C s
198 -16.550151 8 C s 256 15.169692 10 O s
285 12.331309 11 N s 131 11.010357 5 C px
102 8.848187 4 C px 130 -8.344173 5 C s
162 7.709430 6 C pz 353 -7.603707 17 H s
Vector 103 Occ=0.000000D+00 E= 3.925658D-01
MO Center= -1.1D-01, -3.2D-01, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.989774 4 C s 43 -16.986539 2 C s
159 -12.214079 6 C s 198 -10.433541 8 C s
14 8.167025 1 O s 131 6.405807 5 C px
303 -6.360111 12 H s 285 6.134571 11 N s
39 -6.091571 2 C s 133 6.048131 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.956503D-01
MO Center= -5.9D-01, 2.6D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.716872 4 C s 159 -23.362501 6 C s
131 13.741025 5 C px 285 13.661032 11 N s
102 12.152188 4 C px 14 -10.851885 1 O s
198 -10.551015 8 C s 130 -9.921272 5 C s
43 9.579649 2 C s 132 -6.868470 5 C py
Vector 105 Occ=0.000000D+00 E= 4.145692D-01
MO Center= -2.2D-02, -4.2D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.146371 2 C s 285 -13.565149 11 N s
101 -12.211819 4 C s 14 -10.172454 1 O s
160 8.510904 6 C px 256 5.872055 10 O s
199 -5.665312 8 C px 303 5.633171 12 H s
46 -4.361523 2 C pz 104 -4.044564 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.292956D-01
MO Center= -2.8D-01, 3.1D-01, -9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.087758 2 C s 130 -9.473224 5 C s
159 -8.908919 6 C s 103 7.800850 4 C py
39 6.106507 2 C s 131 6.053323 5 C px
314 -5.564509 13 H s 227 5.259074 9 O s
162 5.007959 6 C pz 198 4.719946 8 C s
Vector 107 Occ=0.000000D+00 E= 4.402199D-01
MO Center= -9.5D-02, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.672609 8 C s 159 24.058040 6 C s
101 -20.548039 4 C s 130 17.932603 5 C s
97 -9.845787 4 C s 131 -7.956338 5 C px
200 -6.268793 8 C py 161 -5.287027 6 C py
227 5.095677 9 O s 39 4.073027 2 C s
Vector 108 Occ=0.000000D+00 E= 4.486105D-01
MO Center= 4.8D-01, 2.6D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.984672 8 C s 132 7.264895 5 C py
101 -7.074161 4 C s 126 6.226526 5 C s
194 6.141521 8 C s 227 -5.968262 9 O s
285 -5.972659 11 N s 200 5.856725 8 C py
161 5.493636 6 C py 256 -5.446041 10 O s
Vector 109 Occ=0.000000D+00 E= 4.556443D-01
MO Center= -4.6D-01, 6.4D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.205488 6 C s 72 7.099195 3 O s
101 -6.914292 4 C s 43 -6.319229 2 C s
155 6.068911 6 C s 39 -4.808926 2 C s
162 4.629281 6 C pz 103 4.591014 4 C py
130 4.162895 5 C s 133 -3.724872 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.695787D-01
MO Center= -7.2D-02, 8.7D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.492330 6 C s 43 7.261452 2 C s
194 -6.338408 8 C s 133 -4.904464 5 C pz
39 4.645659 2 C s 227 4.094046 9 O s
14 -4.043247 1 O s 72 -3.939025 3 O s
162 3.919570 6 C pz 103 -3.833275 4 C py
Vector 111 Occ=0.000000D+00 E= 4.786275D-01
MO Center= -7.3D-01, 2.6D-01, -3.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.464916 2 C s 198 10.744465 8 C s
227 -7.861689 9 O s 14 -7.636169 1 O s
39 7.551320 2 C s 159 -6.644336 6 C s
155 6.253672 6 C s 97 6.142572 4 C s
130 -5.355799 5 C s 72 -4.686726 3 O s
Vector 112 Occ=0.000000D+00 E= 4.820471D-01
MO Center= 2.3D-01, 1.5D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.887650 4 C s 43 -14.106848 2 C s
159 -9.082924 6 C s 133 7.713354 5 C pz
161 -5.426247 6 C py 198 -5.139130 8 C s
344 5.096380 16 H s 126 -4.901688 5 C s
103 -4.744214 4 C py 39 -4.713927 2 C s
Vector 113 Occ=0.000000D+00 E= 4.993203D-01
MO Center= 3.6D-03, -9.7D-02, -4.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.339567 8 C s 130 -14.091966 5 C s
159 -11.911440 6 C s 227 -8.423708 9 O s
194 8.272472 8 C s 161 8.074534 6 C py
43 5.972430 2 C s 200 5.566547 8 C py
285 5.227573 11 N s 256 -4.979443 10 O s
Vector 114 Occ=0.000000D+00 E= 5.210994D-01
MO Center= 1.8D+00, 1.1D-01, -2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.706045 5 C s 43 8.597391 2 C s
194 7.194484 8 C s 155 -6.233013 6 C s
373 -5.109563 19 H s 256 -4.948776 10 O s
198 4.686526 8 C s 130 -3.955488 5 C s
14 -3.529040 1 O s 39 3.514229 2 C s
center of mass
--------------
x = -0.13383335 y = -0.01703904 z = 0.08138840
moments of inertia (a.u.)
------------------
1491.640523129997 550.033282427454 441.126548094817
550.033282427454 1571.942098173623 -311.328456936532
441.126548094817 -311.328456936532 2271.283370625178
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.257119 3.175074 3.175074 -4.093030
1 0 1 0 0.146371 -0.862952 -0.862952 1.872275
1 0 0 1 -1.055153 -1.797978 -1.797978 2.540803
2 2 0 0 -41.158621 -343.157169 -343.157169 645.155718
2 1 1 0 4.299409 141.528461 141.528461 -278.757513
2 1 0 1 5.920599 114.601138 114.601138 -223.281676
2 0 2 0 -54.485425 -312.592889 -312.592889 570.700353
2 0 1 1 -6.591283 -77.206369 -77.206369 147.821456
2 0 0 2 -46.912586 -131.871473 -131.871473 216.830361
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.385190 0.240662 2.762364 0.000010 -0.000054 0.000052
2 C -3.046292 2.391083 1.452355 -0.000001 0.000110 0.000003
3 O -3.444543 4.420541 2.398466 -0.000032 -0.000004 -0.000039
4 C -2.088482 2.094365 -1.250610 -0.000043 -0.000025 -0.000013
5 C 0.810940 1.960771 -1.414371 0.000068 -0.000022 -0.000010
6 C 2.118059 -0.191250 0.057709 -0.000078 0.000001 0.000037
7 H 1.720845 0.037129 2.068116 -0.000003 -0.000041 0.000028
8 C 1.034315 -2.779507 -0.696943 -0.000083 0.000093 0.000022
9 O -1.070702 -3.467957 -0.107870 -0.000021 -0.000026 0.000045
10 O 2.568239 -4.201781 -2.076473 0.000113 -0.000067 -0.000112
11 N 4.852246 -0.175229 -0.457446 0.000049 -0.000021 -0.000079
12 H -2.851611 -1.230954 1.768335 0.000022 -0.000027 -0.000019
13 H -2.706077 3.761448 -2.281963 0.000046 0.000040 0.000016
14 H -2.937133 0.441099 -2.134181 -0.000010 0.000011 -0.000010
15 H 1.594568 3.734481 -0.709772 -0.000005 0.000029 -0.000016
16 H 1.345446 1.807728 -3.403412 -0.000007 -0.000015 -0.000026
17 H 4.155022 -3.232190 -2.184894 -0.000039 -0.000025 0.000054
18 H 5.879752 -0.492007 1.122911 0.000008 0.000006 0.000060
19 H 5.426763 1.487645 -1.202952 0.000007 0.000036 0.000006
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.95 |
----------------------------------------
| WALL | 0.01 | 11.08 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -551.83518321 -8.8D-07 0.00013 0.00002 0.00130 0.00342 1691.9
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34449 0.00009
2 Stretch 1 12 0.98126 0.00004
3 Stretch 2 3 1.20351 -0.00002
4 Stretch 2 4 1.52560 0.00001
5 Stretch 4 5 1.53838 0.00001
6 Stretch 4 13 1.08762 0.00001
7 Stretch 4 14 1.08890 0.00000
8 Stretch 5 6 1.54342 0.00002
9 Stretch 5 15 1.09177 0.00002
10 Stretch 5 16 1.09290 0.00002
11 Stretch 6 7 1.09114 0.00002
12 Stretch 6 8 1.53763 0.00003
13 Stretch 6 11 1.47235 0.00007
14 Stretch 8 9 1.21274 0.00004
15 Stretch 8 10 1.32600 0.00013
16 Stretch 10 17 0.98571 -0.00005
17 Stretch 11 18 1.01150 0.00005
18 Stretch 11 19 1.01113 0.00004
19 Bend 1 2 3 121.15897 0.00002
20 Bend 1 2 4 116.14327 -0.00002
21 Bend 2 1 12 110.91152 -0.00000
22 Bend 2 4 5 112.88582 0.00000
23 Bend 2 4 13 106.68792 -0.00000
24 Bend 2 4 14 110.38073 0.00000
25 Bend 3 2 4 122.68683 -0.00000
26 Bend 4 5 6 116.90096 -0.00001
27 Bend 4 5 15 108.66723 -0.00001
28 Bend 4 5 16 108.40773 0.00000
29 Bend 5 4 13 107.98094 -0.00000
30 Bend 5 4 14 110.50091 -0.00001
31 Bend 5 6 7 108.90768 0.00002
32 Bend 5 6 8 111.03891 0.00000
33 Bend 5 6 11 110.04179 -0.00003
34 Bend 6 5 15 106.96222 0.00001
35 Bend 6 5 16 108.38638 0.00000
36 Bend 6 8 9 122.91627 0.00000
37 Bend 6 8 10 114.85081 -0.00001
38 Bend 6 11 18 111.97579 -0.00002
39 Bend 6 11 19 111.88354 -0.00001
40 Bend 7 6 8 106.26205 -0.00001
41 Bend 7 6 11 111.66566 -0.00000
42 Bend 8 6 11 108.87833 0.00002
43 Bend 8 10 17 104.95551 -0.00003
44 Bend 9 8 10 122.22753 0.00000
45 Bend 13 4 14 108.19713 0.00001
46 Bend 15 5 16 107.11650 -0.00000
47 Bend 18 11 19 107.76888 0.00000
48 Torsion 1 2 4 5 -86.66085 0.00002
49 Torsion 1 2 4 13 154.89143 0.00002
50 Torsion 1 2 4 14 37.55823 0.00001
51 Torsion 2 4 5 6 58.90396 0.00000
52 Torsion 2 4 5 15 -62.20798 -0.00000
53 Torsion 2 4 5 16 -178.30210 0.00000
54 Torsion 3 2 1 12 -175.49142 0.00001
55 Torsion 3 2 4 5 92.14822 0.00002
56 Torsion 3 2 4 13 -26.29951 0.00002
57 Torsion 3 2 4 14 -143.63271 0.00001
58 Torsion 4 2 1 12 3.33727 0.00001
59 Torsion 4 5 6 7 -61.79396 0.00000
60 Torsion 4 5 6 8 54.87885 0.00000
61 Torsion 4 5 6 11 175.49825 0.00001
62 Torsion 5 6 8 9 -70.97975 -0.00002
63 Torsion 5 6 8 10 108.19153 -0.00001
64 Torsion 5 6 11 18 138.47600 -0.00001
65 Torsion 5 6 11 19 17.36292 0.00001
66 Torsion 6 5 4 13 176.59484 -0.00000
67 Torsion 6 5 4 14 -65.24918 0.00000
68 Torsion 6 8 10 17 3.82452 0.00001
69 Torsion 7 6 5 15 60.21008 -0.00000
70 Torsion 7 6 5 16 175.40107 0.00001
71 Torsion 7 6 8 9 47.30538 -0.00000
72 Torsion 7 6 8 10 -133.52334 0.00001
73 Torsion 7 6 11 18 17.40702 -0.00001
74 Torsion 7 6 11 19 -103.70606 0.00000
75 Torsion 8 6 5 15 176.88289 -0.00000
76 Torsion 8 6 5 16 -67.92612 0.00000
77 Torsion 8 6 11 18 -99.61228 -0.00001
78 Torsion 8 6 11 19 139.27464 0.00001
79 Torsion 9 8 6 11 167.71564 0.00000
80 Torsion 9 8 10 17 -176.99787 0.00002
81 Torsion 10 8 6 11 -13.11308 0.00001
82 Torsion 11 6 5 15 -62.49771 0.00001
83 Torsion 11 6 5 16 52.69328 0.00001
84 Torsion 13 4 5 15 55.48291 -0.00001
85 Torsion 13 4 5 16 -60.61121 -0.00000
86 Torsion 14 4 5 15 173.63889 -0.00000
87 Torsion 14 4 5 16 57.54477 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14828E-06
Largest S eigenvalue : 6.14828E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1674.9
Time prior to 1st pass: 1674.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351826566 -1.12D+03 1.03D-05 4.47D-06 1680.5
d= 0,ls=0.0,diis 2 -551.8351833879 -7.31D-07 1.54D-06 1.13D-07 1686.1
Total DFT energy = -551.835183387948
One electron energy = -1880.913318888436
Coulomb energy = 832.319912520120
Exchange-Corr. energy = -71.874081088376
Nuclear repulsion energy = 568.632304068744
Numeric. integr. density = 78.000039435852
Total iterative time = 11.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020421D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452874 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138564D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408596 10 O s 252 0.252349 10 O s
219 0.248773 9 O s 190 0.226954 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099348D+00
MO Center= -1.7D+00, 8.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400691 1 O s 64 0.261457 3 O s
10 0.244560 1 O s 35 0.230210 2 C s
68 0.157184 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056525D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413940 9 O s 248 -0.305310 10 O s
223 0.300163 9 O s 252 -0.194509 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018680D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402197 3 O s 6 -0.331702 1 O s
68 0.278001 3 O s 10 -0.211280 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484257D-01
MO Center= 2.2D+00, -1.6D-02, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433063 11 N s 151 0.224709 6 C s
281 0.223116 11 N s 273 -0.150512 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253378D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313996 5 C s 93 0.263960 4 C s
277 -0.175507 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434905D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294884 6 C s 93 -0.264043 4 C s
277 -0.163375 11 N s 190 0.155611 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735752D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297815 5 C s 190 -0.188742 8 C s
93 -0.175224 4 C s 35 -0.157122 2 C s
Vector 19 Occ=2.000000D+00 E=-6.366740D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.268023 10 O px 190 -0.198165 8 C s
245 0.183325 10 O px 253 0.175672 10 O px
Vector 20 Occ=2.000000D+00 E=-6.111496D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288242 1 O py 35 0.241793 2 C s
4 0.197007 1 O py 12 0.184125 1 O py
Vector 21 Occ=2.000000D+00 E=-5.653746D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157432 8 C s
Vector 22 Occ=2.000000D+00 E=-5.519264D-01
MO Center= 1.4D+00, 1.5D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168668 11 N pz 362 0.167330 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287196D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205328 11 N px 152 0.188653 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128476D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172502 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998412D-01
MO Center= 1.2D-01, -4.2D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.186222 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781662D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192412 8 C px 223 0.183394 9 O s
220 -0.170590 9 O px 251 0.156148 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629181D-01
MO Center= -4.6D-01, -9.9D-02, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.242810 4 C s 159 -0.183967 6 C s
9 -0.153858 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572134D-01
MO Center= -8.1D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163725 3 O s 36 0.159750 2 C px
Vector 29 Occ=2.000000D+00 E=-4.464879D-01
MO Center= -5.9D-01, 9.0D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.181417 3 O s 66 0.168272 3 O py
250 0.150868 10 O py
Vector 30 Occ=2.000000D+00 E=-4.231923D-01
MO Center= -4.9D-02, -1.2D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145663 5 C pz 251 0.132548 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.085344D-01
MO Center= -2.3D-01, 6.1D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.218306 6 C s 198 -0.204714 8 C s
130 0.201280 5 C s 250 0.174726 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977810D-01
MO Center= -9.6D-02, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.169248 8 C s
Vector 33 Occ=2.000000D+00 E=-3.876927D-01
MO Center= -1.1D-01, 4.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188584 5 C px 94 0.175205 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641421D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244230 1 O pz 13 0.195329 1 O pz
5 0.169344 1 O pz 10 0.165012 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513584D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.328890 4 C s 159 -0.305183 6 C s
222 -0.262745 9 O pz 251 0.247571 10 O pz
226 -0.232346 9 O pz 255 0.226942 10 O pz
130 -0.192480 5 C s 218 -0.179484 9 O pz
247 0.168789 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351556D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.196940 11 N pz 279 0.195037 11 N py
283 0.193015 11 N py 221 0.190735 9 O py
284 0.185919 11 N pz 225 0.178117 9 O py
281 -0.159726 11 N s
Vector 37 Occ=2.000000D+00 E=-3.199086D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280665 3 O px 7 0.264929 1 O px
11 0.254498 1 O px 69 -0.242669 3 O px
61 -0.191895 3 O px 3 0.181710 1 O px
Vector 38 Occ=2.000000D+00 E=-2.987658D-01
MO Center= 6.2D-01, -8.4D-01, -9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253847 9 O py 225 0.241058 9 O py
217 0.176248 9 O py 279 -0.163832 11 N py
283 -0.157319 11 N py
Vector 39 Occ=2.000000D+00 E=-2.760990D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.439810 4 C s 67 -0.346544 3 O pz
71 -0.315439 3 O pz 159 -0.255969 6 C s
63 -0.239985 3 O pz 43 -0.191036 2 C s
Vector 40 Occ=0.000000D+00 E=-3.805209D-02
MO Center= 2.2D+00, 2.2D-01, -2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.379904 6 C s 130 1.171043 5 C s
43 1.109207 2 C s 364 -0.757056 18 H s
160 0.690808 6 C px 334 -0.633606 15 H s
178 -0.602236 7 H s 374 -0.585662 19 H s
155 0.486513 6 C s 281 0.458348 11 N s
Vector 41 Occ=0.000000D+00 E=-3.259173D-02
MO Center= 1.3D+00, -9.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.615510 6 C s 374 -0.538544 19 H s
364 -0.509443 18 H s 130 0.484541 5 C s
160 0.402953 6 C px 197 -0.372480 8 C pz
162 -0.369525 6 C pz 281 0.370741 11 N s
178 0.362148 7 H s 344 -0.338571 16 H s
Vector 42 Occ=0.000000D+00 E=-1.459182D-02
MO Center= 1.4D-01, 9.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.854223 4 C s 344 -1.634792 16 H s
198 1.276978 8 C s 314 -1.104319 13 H s
159 -1.013499 6 C s 178 0.841166 7 H s
364 0.804842 18 H s 133 -0.771057 5 C pz
161 0.549494 6 C py 162 -0.433711 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.745020D-04
MO Center= 1.4D+00, 4.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.244842 8 C s 374 1.668900 19 H s
178 -1.570119 7 H s 130 -1.221871 5 C s
334 1.128372 15 H s 324 -1.084621 14 H s
162 0.952914 6 C pz 161 0.911645 6 C py
133 -0.868813 5 C pz 200 0.767146 8 C py
Vector 44 Occ=0.000000D+00 E= 6.073752D-03
MO Center= -1.1D+00, 1.4D+00, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.777095 4 C s 198 2.067776 8 C s
178 -1.519822 7 H s 314 -1.495284 13 H s
43 1.214516 2 C s 131 1.211405 5 C px
334 -1.050831 15 H s 159 -1.043308 6 C s
162 0.898095 6 C pz 103 0.756367 4 C py
Vector 45 Occ=0.000000D+00 E= 6.695138D-03
MO Center= 1.6D+00, -3.4D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.413024 8 C s 354 -1.936998 17 H s
159 -1.835341 6 C s 130 -1.792718 5 C s
344 -1.297596 16 H s 161 1.189335 6 C py
178 1.131992 7 H s 334 1.032841 15 H s
199 0.950149 8 C px 314 0.923251 13 H s
Vector 46 Occ=0.000000D+00 E= 2.717883D-02
MO Center= 1.1D+00, 4.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.378274 4 C s 159 -3.467749 6 C s
160 2.553862 6 C px 364 -2.231553 18 H s
178 2.109874 7 H s 314 -1.863255 13 H s
334 1.786479 15 H s 132 -1.653600 5 C py
43 -1.566443 2 C s 131 1.249987 5 C px
Vector 47 Occ=0.000000D+00 E= 3.211464D-02
MO Center= -3.5D-01, 3.7D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.769443 6 C s 101 6.505213 4 C s
130 -4.234671 5 C s 324 -3.658603 14 H s
344 2.955895 16 H s 103 -2.843885 4 C py
314 2.821064 13 H s 198 2.787176 8 C s
374 -2.211799 19 H s 131 1.867145 5 C px
Vector 48 Occ=0.000000D+00 E= 3.393668D-02
MO Center= 8.9D-01, 4.1D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.081919 16 H s 198 3.827665 8 C s
314 -3.120103 13 H s 334 -2.721263 15 H s
130 -2.594807 5 C s 43 2.375478 2 C s
133 2.326477 5 C pz 178 2.336628 7 H s
101 -2.210952 4 C s 354 -2.210297 17 H s
Vector 49 Occ=0.000000D+00 E= 4.392291D-02
MO Center= 2.5D-01, -5.7D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.034069 2 C s 101 -5.920630 4 C s
198 5.880143 8 C s 130 -4.523973 5 C s
334 3.876986 15 H s 324 3.306447 14 H s
161 3.198948 6 C py 103 2.767290 4 C py
314 -2.401306 13 H s 304 -2.336419 12 H s
Vector 50 Occ=0.000000D+00 E= 5.241396D-02
MO Center= 2.4D-01, -7.9D-02, -1.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.873804 5 C px 43 3.760553 2 C s
334 3.581941 15 H s 178 -3.477944 7 H s
132 -3.186966 5 C py 324 3.056704 14 H s
162 2.710617 6 C pz 103 2.641677 4 C py
102 2.470756 4 C px 160 -2.283563 6 C px
Vector 51 Occ=0.000000D+00 E= 6.098981D-02
MO Center= 4.2D-01, 5.8D-01, 2.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.224322 2 C s 285 -4.440952 11 N s
160 3.530908 6 C px 101 -3.397727 4 C s
159 3.234833 6 C s 314 2.922522 13 H s
364 -2.739282 18 H s 344 -2.702596 16 H s
130 2.531199 5 C s 131 2.449910 5 C px
Vector 52 Occ=0.000000D+00 E= 7.357740D-02
MO Center= 9.6D-01, 2.1D-01, 9.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.674845 11 N s 178 4.784745 7 H s
101 -4.715132 4 C s 160 -4.238296 6 C px
130 -3.132612 5 C s 374 3.058330 19 H s
131 -2.901672 5 C px 162 -2.408952 6 C pz
198 -2.231868 8 C s 200 -1.722425 8 C py
Vector 53 Occ=0.000000D+00 E= 8.256738D-02
MO Center= -9.0D-01, 6.3D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.257478 4 C s 43 -10.121906 2 C s
45 3.199986 2 C py 104 2.982396 4 C pz
46 2.844855 2 C pz 159 -2.824378 6 C s
103 -2.727997 4 C py 200 -2.694393 8 C py
160 -2.597847 6 C px 324 -2.580989 14 H s
Vector 54 Occ=0.000000D+00 E= 8.511384D-02
MO Center= 1.7D-01, -3.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.763374 4 C s 159 -8.121195 6 C s
160 -5.669010 6 C px 43 -4.336896 2 C s
131 3.694996 5 C px 285 3.497578 11 N s
130 -3.437427 5 C s 324 3.423146 14 H s
314 -3.035137 13 H s 178 2.187527 7 H s
Vector 55 Occ=0.000000D+00 E= 8.775558D-02
MO Center= 7.6D-02, 4.4D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.751237 8 C s 43 6.226784 2 C s
161 5.157356 6 C py 104 -4.862605 4 C pz
130 -3.833363 5 C s 324 -2.613815 14 H s
101 -2.579044 4 C s 199 2.339907 8 C px
159 -2.208240 6 C s 200 2.014956 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247556D-02
MO Center= 3.7D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.441814 8 C s 159 -7.333536 6 C s
130 -6.700726 5 C s 200 4.483242 8 C py
43 4.382325 2 C s 101 3.687559 4 C s
102 2.048173 4 C px 201 1.824066 8 C pz
160 1.717873 6 C px 227 -1.624471 9 O s
Vector 57 Occ=0.000000D+00 E= 9.851587D-02
MO Center= -4.0D-01, 6.9D-01, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.043851 8 C s 43 8.715041 2 C s
101 -8.310582 4 C s 130 -5.273544 5 C s
161 5.162601 6 C py 46 -3.664490 2 C pz
200 2.562345 8 C py 314 -2.301156 13 H s
131 -2.181616 5 C px 104 -1.853316 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.025102D-01
MO Center= 1.2D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.623429 4 C s 131 5.447643 5 C px
334 -4.564646 15 H s 159 -4.350715 6 C s
198 3.877491 8 C s 43 3.828044 2 C s
344 -3.841827 16 H s 314 -2.704135 13 H s
103 2.409260 4 C py 178 1.956566 7 H s
Vector 59 Occ=0.000000D+00 E= 1.056961D-01
MO Center= 1.6D-01, -4.8D-01, -5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.733214 4 C s 159 -14.818022 6 C s
198 12.527496 8 C s 130 -10.563801 5 C s
162 7.504116 6 C pz 160 -6.162519 6 C px
285 5.262547 11 N s 131 5.110896 5 C px
43 -4.707446 2 C s 178 -4.602803 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102780D-01
MO Center= 8.5D-01, 4.9D-02, 9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.228658 6 C s 101 -12.139540 4 C s
130 9.534424 5 C s 43 8.937323 2 C s
178 -7.672334 7 H s 198 -5.116690 8 C s
162 3.984018 6 C pz 131 -3.375374 5 C px
102 -2.599925 4 C px 200 -2.391761 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178490D-01
MO Center= 6.5D-01, -7.1D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.968531 8 C s 43 -10.918015 2 C s
161 7.674842 6 C py 159 -6.479877 6 C s
101 6.091910 4 C s 104 5.693054 4 C pz
131 -5.373627 5 C px 130 -5.344851 5 C s
133 -4.784591 5 C pz 178 4.271727 7 H s
Vector 62 Occ=0.000000D+00 E= 1.285652D-01
MO Center= -2.5D-01, 1.2D+00, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.558719 4 C s 178 -7.474287 7 H s
162 6.589196 6 C pz 334 6.492740 15 H s
132 -6.048070 5 C py 133 -5.077004 5 C pz
344 -4.981229 16 H s 198 -4.258424 8 C s
131 4.010705 5 C px 44 2.950181 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302711D-01
MO Center= 8.8D-02, 5.2D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.447686 8 C s 159 -16.384234 6 C s
130 -14.764024 5 C s 101 9.142246 4 C s
161 7.801361 6 C py 103 -6.140708 4 C py
200 5.849838 8 C py 314 5.847323 13 H s
334 -5.407586 15 H s 132 4.874454 5 C py
Vector 64 Occ=0.000000D+00 E= 1.336924D-01
MO Center= 3.2D-01, 3.4D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.027013 6 C s 43 -7.863422 2 C s
131 -7.817515 5 C px 102 -6.491404 4 C px
130 6.296643 5 C s 285 -5.860723 11 N s
101 -5.822460 4 C s 160 5.738255 6 C px
46 5.253947 2 C pz 103 4.606202 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376262D-01
MO Center= 5.9D-01, 2.8D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.197526 4 C s 162 5.218195 6 C pz
344 -4.170245 16 H s 160 3.897933 6 C px
324 -3.811265 14 H s 178 -3.579806 7 H s
133 -3.469505 5 C pz 354 3.121025 17 H s
45 3.036993 2 C py 199 -2.939476 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415400D-01
MO Center= -7.5D-01, 2.9D-02, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.499687 8 C s 324 10.679308 14 H s
161 9.520323 6 C py 133 -6.796513 5 C pz
130 -6.354916 5 C s 199 5.227550 8 C px
43 -5.025971 2 C s 103 4.901923 4 C py
344 -4.869629 16 H s 178 -4.770506 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442653D-01
MO Center= 2.4D-01, 6.8D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.123102 4 C s 159 -15.665159 6 C s
130 -10.628934 5 C s 198 9.965878 8 C s
160 4.626784 6 C px 344 4.364406 16 H s
314 -4.103702 13 H s 102 2.537710 4 C px
199 2.376274 8 C px 162 2.159568 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486672D-01
MO Center= 3.4D-01, -4.2D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.661266 4 C s 43 -22.202925 2 C s
46 6.756720 2 C pz 104 6.407640 4 C pz
159 -6.132719 6 C s 130 4.770443 5 C s
314 3.625180 13 H s 324 -3.169157 14 H s
198 -3.073703 8 C s 44 -3.010663 2 C px
Vector 69 Occ=0.000000D+00 E= 1.516189D-01
MO Center= 9.6D-01, -2.5D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.846987 5 C s 198 -10.430921 8 C s
159 8.347520 6 C s 43 -8.191200 2 C s
285 -5.023591 11 N s 160 4.145068 6 C px
101 3.509041 4 C s 131 -3.314569 5 C px
200 -2.954740 8 C py 161 -2.898895 6 C py
Vector 70 Occ=0.000000D+00 E= 1.577977D-01
MO Center= -3.0D-01, 6.3D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.147175 2 C s 130 -8.275447 5 C s
132 -7.783470 5 C py 102 7.531295 4 C px
334 7.537852 15 H s 304 -5.855851 12 H s
159 -5.652490 6 C s 45 -5.483886 2 C py
324 5.115276 14 H s 101 -4.752862 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594463D-01
MO Center= 6.1D-02, 6.7D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.581656 2 C s 198 -14.530715 8 C s
161 -9.486234 6 C py 102 8.293141 4 C px
103 -6.717944 4 C py 314 6.225722 13 H s
133 5.835140 5 C pz 46 -5.169072 2 C pz
104 -4.606881 4 C pz 160 4.355620 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758782D-01
MO Center= 1.8D+00, 8.9D-03, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.129635 2 C s 101 -6.129336 4 C s
178 -5.823539 7 H s 159 4.597494 6 C s
364 4.080027 18 H s 288 -3.832544 11 N pz
162 3.330030 6 C pz 104 -3.221291 4 C pz
314 -2.900532 13 H s 131 -2.732136 5 C px
Vector 73 Occ=0.000000D+00 E= 1.816338D-01
MO Center= 8.8D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.727123 6 C s 130 17.128633 5 C s
43 -14.993786 2 C s 198 -14.454414 8 C s
101 -11.180792 4 C s 131 -10.108021 5 C px
102 -8.479763 4 C px 178 -4.909490 7 H s
104 4.804141 4 C pz 46 3.837865 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913425D-01
MO Center= 7.2D-02, 4.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.836340 4 C s 159 -28.636480 6 C s
131 17.972113 5 C px 43 -14.172110 2 C s
132 -11.313471 5 C py 102 11.212590 4 C px
285 10.218190 11 N s 130 -9.701807 5 C s
162 9.162331 6 C pz 198 -6.789422 8 C s
Vector 75 Occ=0.000000D+00 E= 1.985673D-01
MO Center= -3.2D-01, 2.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.908466 4 C s 159 -20.008666 6 C s
198 18.144985 8 C s 130 -11.346328 5 C s
131 8.506287 5 C px 43 -7.255452 2 C s
162 6.497731 6 C pz 104 5.684181 4 C pz
178 -5.243581 7 H s 102 4.814642 4 C px
Vector 76 Occ=0.000000D+00 E= 2.053746D-01
MO Center= 1.9D-01, -1.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.554682 4 C s 43 -18.445832 2 C s
198 -16.620505 8 C s 161 -12.288827 6 C py
131 9.132784 5 C px 130 9.072007 5 C s
162 6.755998 6 C pz 133 5.727898 5 C pz
159 -4.906367 6 C s 132 -4.875849 5 C py
Vector 77 Occ=0.000000D+00 E= 2.096168D-01
MO Center= 1.1D+00, -7.8D-02, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.527952 8 C s 101 10.339636 4 C s
162 7.375058 6 C pz 43 -7.193268 2 C s
161 6.882496 6 C py 159 -6.578039 6 C s
285 -6.389575 11 N s 178 -5.964385 7 H s
199 5.373320 8 C px 160 4.656072 6 C px
Vector 78 Occ=0.000000D+00 E= 2.158711D-01
MO Center= -7.4D-02, 4.4D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.333831 4 C s 43 -17.343740 2 C s
198 -10.116417 8 C s 104 9.865143 4 C pz
132 -8.571638 5 C py 133 -8.195173 5 C pz
130 5.616359 5 C s 334 5.578316 15 H s
344 -4.908777 16 H s 200 -4.021640 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242413D-01
MO Center= 1.2D-01, 4.0D-01, 4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.553551 8 C s 159 -15.654624 6 C s
130 -13.410984 5 C s 161 12.729807 6 C py
101 12.411726 4 C s 285 -6.102734 11 N s
200 6.013056 8 C py 103 5.450342 4 C py
43 -4.259203 2 C s 160 4.100392 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289515D-01
MO Center= -3.6D-01, -6.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.443268 4 C s 159 -8.725020 6 C s
198 -7.765133 8 C s 161 -7.470782 6 C py
131 7.102450 5 C px 133 6.036396 5 C pz
102 5.246649 4 C px 178 4.685546 7 H s
162 -4.286946 6 C pz 194 3.458511 8 C s
Vector 81 Occ=0.000000D+00 E= 2.374416D-01
MO Center= 7.1D-01, -1.6D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.103255 6 C s 198 -11.962587 8 C s
43 11.146886 2 C s 101 -11.036513 4 C s
130 10.041676 5 C s 161 -6.538974 6 C py
126 -4.426288 5 C s 103 4.323021 4 C py
104 -4.092185 4 C pz 285 -3.856388 11 N s
Vector 82 Occ=0.000000D+00 E= 2.413040D-01
MO Center= -3.7D-01, 1.0D+00, -5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.651197 2 C s 130 -19.410717 5 C s
159 -15.421444 6 C s 131 13.064563 5 C px
102 11.302994 4 C px 104 -9.951303 4 C pz
46 -9.144630 2 C pz 198 8.702004 8 C s
101 -6.386138 4 C s 44 5.893383 2 C px
Vector 83 Occ=0.000000D+00 E= 2.504011D-01
MO Center= 4.4D-01, -2.8D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.592844 6 C s 101 -15.093055 4 C s
130 11.137256 5 C s 285 -10.637458 11 N s
132 -6.520450 5 C py 103 6.472305 4 C py
198 -6.234200 8 C s 178 -5.867305 7 H s
160 5.747813 6 C px 43 5.653102 2 C s
Vector 84 Occ=0.000000D+00 E= 2.619522D-01
MO Center= 1.4D-01, -3.6D-02, -5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.828951 8 C s 43 -9.457142 2 C s
101 7.971098 4 C s 162 6.865137 6 C pz
178 -6.659384 7 H s 104 5.761523 4 C pz
161 4.926006 6 C py 155 4.521915 6 C s
159 -3.907117 6 C s 126 -3.768473 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710030D-01
MO Center= -4.0D-02, -9.9D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -29.063565 8 C s 159 27.068620 6 C s
101 -24.542947 4 C s 130 20.842262 5 C s
200 -8.309928 8 C py 285 -7.573739 11 N s
43 6.266439 2 C s 126 5.503461 5 C s
161 -5.230207 6 C py 227 4.319826 9 O s
Vector 86 Occ=0.000000D+00 E= 2.731610D-01
MO Center= -6.2D-01, -1.8D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.121769 4 C s 159 -18.637263 6 C s
43 -15.318007 2 C s 131 7.764770 5 C px
132 -7.400520 5 C py 103 7.007108 4 C py
130 -6.872637 5 C s 104 6.252271 4 C pz
285 6.182845 11 N s 324 5.590973 14 H s
Vector 87 Occ=0.000000D+00 E= 2.782404D-01
MO Center= 4.4D-01, -4.5D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.837380 4 C s 159 -18.157634 6 C s
43 -16.941620 2 C s 285 16.156170 11 N s
198 15.708803 8 C s 160 -14.276033 6 C px
130 -12.624168 5 C s 162 12.223653 6 C pz
199 8.769470 8 C px 161 6.741457 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831397D-01
MO Center= 4.6D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.076384 4 C s 159 -19.403445 6 C s
198 13.540959 8 C s 130 -11.051858 5 C s
43 -8.025674 2 C s 162 7.189876 6 C pz
200 6.341014 8 C py 131 5.779784 5 C px
161 5.647381 6 C py 132 -4.103704 5 C py
Vector 89 Occ=0.000000D+00 E= 2.865787D-01
MO Center= -5.5D-02, 1.7D-01, 6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.942987 8 C s 130 -8.243971 5 C s
159 -7.777182 6 C s 161 6.035293 6 C py
103 -5.820965 4 C py 43 4.968964 2 C s
131 -4.277309 5 C px 126 -4.221434 5 C s
133 -3.688878 5 C pz 285 3.533118 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912500D-01
MO Center= -1.2D+00, 1.5D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.030753 4 C s 159 -16.623361 6 C s
198 15.634320 8 C s 130 -11.505611 5 C s
43 -11.374794 2 C s 160 6.563971 6 C px
161 5.784206 6 C py 200 4.478641 8 C py
303 3.602655 12 H s 16 3.269439 1 O py
Vector 91 Occ=0.000000D+00 E= 2.983050D-01
MO Center= -1.4D-01, -1.2D+00, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.485944 4 C s 159 -8.401390 6 C s
285 7.395889 11 N s 162 6.990079 6 C pz
130 -5.814770 5 C s 303 -3.778580 12 H s
14 3.280236 1 O s 199 -3.258939 8 C px
201 -3.225606 8 C pz 43 -3.103129 2 C s
Vector 92 Occ=0.000000D+00 E= 3.040764D-01
MO Center= -9.8D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.193953 4 C s 43 -29.544233 2 C s
159 -20.241805 6 C s 198 9.554558 8 C s
104 8.402024 4 C pz 46 6.991725 2 C pz
103 -6.250037 4 C py 162 6.075455 6 C pz
324 -5.135355 14 H s 45 4.920426 2 C py
Vector 93 Occ=0.000000D+00 E= 3.141384D-01
MO Center= -5.0D-01, 1.9D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.210378 8 C s 101 14.158730 4 C s
43 -12.184353 2 C s 159 -10.574787 6 C s
160 -9.434834 6 C px 161 8.150650 6 C py
162 7.601374 6 C pz 130 -6.967870 5 C s
103 5.264090 4 C py 39 4.703268 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165257D-01
MO Center= -7.9D-01, -4.5D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.390264 4 C s 159 -9.042229 6 C s
162 7.651963 6 C pz 102 6.820001 4 C px
131 5.840827 5 C px 103 -4.684132 4 C py
201 -4.607616 8 C pz 314 4.111279 13 H s
285 -3.403563 11 N s 161 -3.280746 6 C py
Vector 95 Occ=0.000000D+00 E= 3.217418D-01
MO Center= -8.4D-01, -2.3D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.231184 8 C s 101 14.294394 4 C s
159 -12.399366 6 C s 160 9.801440 6 C px
130 -8.862177 5 C s 161 6.291108 6 C py
285 -6.319526 11 N s 256 -5.452445 10 O s
103 4.186464 4 C py 303 -3.207383 12 H s
Vector 96 Occ=0.000000D+00 E= 3.326769D-01
MO Center= -1.2D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.750921 4 C s 159 -10.134254 6 C s
178 6.904879 7 H s 162 -5.406180 6 C pz
198 4.901517 8 C s 102 4.280795 4 C px
160 4.246836 6 C px 46 -4.035780 2 C pz
285 -3.913995 11 N s 103 -3.342546 4 C py
Vector 97 Occ=0.000000D+00 E= 3.409992D-01
MO Center= -4.4D-01, 5.5D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.700367 11 N s 43 15.555404 2 C s
130 -10.203547 5 C s 160 -9.263258 6 C px
131 7.116494 5 C px 159 -6.815199 6 C s
303 5.704483 12 H s 104 -4.966486 4 C pz
102 4.860923 4 C px 14 -4.553934 1 O s
Vector 98 Occ=0.000000D+00 E= 3.548717D-01
MO Center= -3.8D-01, 7.4D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.211212 2 C s 130 -6.844684 5 C s
72 -6.368857 3 O s 101 -5.041712 4 C s
159 -4.421100 6 C s 131 4.220862 5 C px
324 4.060054 14 H s 102 4.012414 4 C px
103 3.825798 4 C py 162 3.783576 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.617579D-01
MO Center= -4.1D-02, 2.8D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.791153 5 C s 43 -23.285374 2 C s
159 22.528443 6 C s 198 -21.859908 8 C s
101 17.604007 4 C s 178 -7.375305 7 H s
46 7.121501 2 C pz 132 -6.959777 5 C py
161 -6.727826 6 C py 177 -6.370457 7 H s
Vector 100 Occ=0.000000D+00 E= 3.669465D-01
MO Center= 1.5D-01, -3.1D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.916683 4 C s 159 -12.478646 6 C s
198 -10.407646 8 C s 285 7.775709 11 N s
256 7.656693 10 O s 43 -7.550834 2 C s
131 7.067242 5 C px 102 6.205950 4 C px
132 -5.122332 5 C py 162 4.686879 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.813271D-01
MO Center= -7.4D-01, 6.9D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.089467 8 C s 130 10.932375 5 C s
159 10.657059 6 C s 43 9.019808 2 C s
161 -8.062406 6 C py 162 -7.394145 6 C pz
14 -7.070066 1 O s 103 -6.833545 4 C py
132 5.969174 5 C py 133 5.130723 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.859577D-01
MO Center= 2.4D-01, -6.9D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.700692 4 C s 159 -21.244543 6 C s
198 -16.580070 8 C s 256 15.143170 10 O s
285 12.332866 11 N s 131 10.990156 5 C px
102 8.824849 4 C px 130 -8.286665 5 C s
162 7.682113 6 C pz 353 -7.601153 17 H s
Vector 103 Occ=0.000000D+00 E= 3.925794D-01
MO Center= -1.1D-01, -3.2D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.989157 4 C s 43 -16.981108 2 C s
159 -12.242960 6 C s 198 -10.403938 8 C s
14 8.178021 1 O s 131 6.415521 5 C px
303 -6.362234 12 H s 285 6.142180 11 N s
39 -6.098972 2 C s 133 6.043473 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.956864D-01
MO Center= -5.9D-01, 2.5D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.718459 4 C s 159 -23.364273 6 C s
131 13.745853 5 C px 285 13.660534 11 N s
102 12.156862 4 C px 14 -10.846721 1 O s
198 -10.556349 8 C s 130 -9.927246 5 C s
43 9.585698 2 C s 132 -6.869120 5 C py
Vector 105 Occ=0.000000D+00 E= 4.146222D-01
MO Center= -2.1D-02, -4.2D-01, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.147278 2 C s 285 -13.562988 11 N s
101 -12.190495 4 C s 14 -10.170983 1 O s
160 8.515141 6 C px 256 5.878296 10 O s
199 -5.671843 8 C px 303 5.633184 12 H s
46 -4.358523 2 C pz 104 -4.048592 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.293101D-01
MO Center= -2.8D-01, 3.0D-01, -9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.072288 2 C s 130 -9.427875 5 C s
159 -8.845185 6 C s 103 7.802377 4 C py
39 6.112464 2 C s 131 6.031716 5 C px
314 -5.565805 13 H s 227 5.262925 9 O s
162 4.999813 6 C pz 14 -4.668458 1 O s
Vector 107 Occ=0.000000D+00 E= 4.402177D-01
MO Center= -9.6D-02, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.671397 8 C s 159 24.065402 6 C s
101 -20.578356 4 C s 130 17.944742 5 C s
97 -9.839895 4 C s 131 -7.977348 5 C px
200 -6.269476 8 C py 161 -5.286255 6 C py
227 5.086814 9 O s 39 4.062140 2 C s
Vector 108 Occ=0.000000D+00 E= 4.486348D-01
MO Center= 4.8D-01, 2.6D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.961338 8 C s 132 7.272475 5 C py
101 -7.143882 4 C s 126 6.229424 5 C s
194 6.143869 8 C s 227 -5.966424 9 O s
285 -5.985001 11 N s 200 5.851736 8 C py
161 5.494020 6 C py 256 -5.453659 10 O s
Vector 109 Occ=0.000000D+00 E= 4.556673D-01
MO Center= -4.6D-01, 6.4D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.232217 6 C s 72 7.099094 3 O s
101 -6.960091 4 C s 43 -6.309335 2 C s
155 6.065466 6 C s 39 -4.803373 2 C s
162 4.616955 6 C pz 103 4.590704 4 C py
130 4.171119 5 C s 133 -3.727996 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.696016D-01
MO Center= -7.2D-02, 8.7D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.500356 6 C s 43 7.280898 2 C s
194 -6.335810 8 C s 133 -4.903303 5 C pz
39 4.648540 2 C s 227 4.091118 9 O s
14 -4.052125 1 O s 72 -3.944660 3 O s
162 3.916460 6 C pz 103 -3.831363 4 C py
Vector 111 Occ=0.000000D+00 E= 4.786405D-01
MO Center= -7.3D-01, 2.6D-01, -3.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.437139 2 C s 198 10.708588 8 C s
227 -7.849653 9 O s 14 -7.624190 1 O s
39 7.545286 2 C s 159 -6.636008 6 C s
155 6.247083 6 C s 97 6.143411 4 C s
130 -5.335947 5 C s 72 -4.684754 3 O s
Vector 112 Occ=0.000000D+00 E= 4.820824D-01
MO Center= 2.3D-01, 1.5D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.899538 4 C s 43 -14.114228 2 C s
159 -9.096648 6 C s 133 7.710288 5 C pz
161 -5.422634 6 C py 198 -5.133718 8 C s
344 5.096961 16 H s 126 -4.903741 5 C s
39 -4.725015 2 C s 103 -4.743834 4 C py
Vector 113 Occ=0.000000D+00 E= 4.993719D-01
MO Center= 3.3D-03, -9.7D-02, -4.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.345441 8 C s 130 -14.110071 5 C s
159 -11.927064 6 C s 227 -8.430418 9 O s
194 8.274468 8 C s 161 8.073258 6 C py
43 6.005600 2 C s 200 5.568746 8 C py
285 5.222123 11 N s 256 -4.977398 10 O s
Vector 114 Occ=0.000000D+00 E= 5.211195D-01
MO Center= 1.8D+00, 1.2D-01, -2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.745882 5 C s 43 8.660306 2 C s
194 7.146947 8 C s 155 -6.298941 6 C s
373 -5.114778 19 H s 256 -4.958957 10 O s
198 4.484735 8 C s 130 -3.926722 5 C s
14 -3.583277 1 O s 39 3.507326 2 C s
center of mass
--------------
x = -0.13385571 y = -0.01705693 z = 0.08153613
moments of inertia (a.u.)
------------------
1491.426661148030 549.940033714584 441.114572312974
549.940033714584 1571.941071630948 -311.315317542679
441.114572312974 -311.315317542679 2271.198287288699
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.257634 3.176109 3.176109 -4.094584
1 0 1 0 0.145877 -0.862559 -0.862559 1.870996
1 0 0 1 -1.055956 -1.803397 -1.803397 2.550839
2 2 0 0 -41.152324 -343.174679 -343.174679 645.197035
2 1 1 0 4.299064 141.504996 141.504996 -278.710927
2 1 0 1 5.917768 114.599256 114.599256 -223.280744
2 0 2 0 -54.488124 -312.556316 -312.556316 570.624509
2 0 1 1 -6.593545 -77.203689 -77.203689 147.813833
2 0 0 2 -46.911451 -131.854304 -131.854304 216.797156
Line search:
step= 1.00 grad=-3.1D-07 hess= 1.3D-07 energy= -551.835183 mode=accept
new step= 1.00 predicted energy= -551.835183
--------
Step 24
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.79182493 0.12711102 1.46153566
2 C 6.0000 -1.61203255 1.26510513 0.76865005
3 O 8.0000 -1.82241403 2.33898475 1.26968413
4 C 6.0000 -1.10517820 1.10838755 -0.66170161
5 C 6.0000 0.42912785 1.03771713 -0.74831521
6 C 6.0000 1.12088834 -0.10110099 0.03058859
7 H 1.0000 0.91079126 0.01985741 1.09442222
8 C 6.0000 0.54738055 -1.47075707 -0.36876207
9 O 8.0000 -0.56677003 -1.83482434 -0.05749118
10 O 8.0000 1.35919245 -2.22354084 -1.09821363
11 N 7.0000 2.56764424 -0.09276183 -0.24203320
12 H 1.0000 -1.50965313 -0.65151892 0.93532885
13 H 1.0000 -1.43208011 1.99046850 -1.20754052
14 H 1.0000 -1.55416126 0.23354111 -1.12941575
15 H 1.0000 0.84391681 1.97625138 -0.37551631
16 H 1.0000 0.71193458 0.95658895 -1.80083325
17 H 1.0000 2.19894198 -1.71041277 -1.15566200
18 H 1.0000 3.11170167 -0.25992535 0.59406944
19 H 1.0000 2.87175426 0.78661558 -0.63765294
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.6323040687
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.0945838947 1.8709957745 2.5508385378
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14828E-06
Largest S eigenvalue : 6.14828E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1686.3
Time prior to 1st pass: 1686.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351833818 -1.12D+03 2.23D-06 2.30D-07 1691.9
d= 0,ls=0.0,diis 2 -551.8351833079 7.38D-08 4.67D-06 1.07D-06 1697.6
Total DFT energy = -551.835183307943
One electron energy = -1880.913783852256
Coulomb energy = 832.320391840059
Exchange-Corr. energy = -71.874095364490
Nuclear repulsion energy = 568.632304068744
Numeric. integr. density = 78.000039437768
Total iterative time = 11.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020420D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452874 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138553D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408632 10 O s 252 0.252372 10 O s
219 0.248711 9 O s 190 0.226957 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099306D+00
MO Center= -1.7D+00, 8.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400248 1 O s 64 0.262008 3 O s
10 0.244289 1 O s 35 0.230307 2 C s
68 0.157559 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056503D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413945 9 O s 248 -0.305256 10 O s
223 0.300165 9 O s 252 -0.194477 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018706D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.401905 3 O s 6 -0.332179 1 O s
68 0.277821 3 O s 10 -0.211578 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484295D-01
MO Center= 2.2D+00, -1.6D-02, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433062 11 N s 151 0.224711 6 C s
281 0.223116 11 N s 273 -0.150512 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253357D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.314005 5 C s 93 0.263946 4 C s
277 -0.175512 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434886D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294887 6 C s 93 -0.264048 4 C s
277 -0.163371 11 N s 190 0.155608 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735709D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297820 5 C s 190 -0.188721 8 C s
93 -0.175271 4 C s 35 -0.157092 2 C s
Vector 19 Occ=2.000000D+00 E=-6.366607D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.268084 10 O px 190 -0.198233 8 C s
245 0.183366 10 O px 253 0.175712 10 O px
Vector 20 Occ=2.000000D+00 E=-6.110851D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288203 1 O py 35 0.241948 2 C s
4 0.196979 1 O py 12 0.184109 1 O py
Vector 21 Occ=2.000000D+00 E=-5.653713D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157409 8 C s
Vector 22 Occ=2.000000D+00 E=-5.519223D-01
MO Center= 1.4D+00, 1.5D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168648 11 N pz 362 0.167328 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287135D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205344 11 N px 152 0.188681 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128474D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172479 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998236D-01
MO Center= 1.2D-01, -4.2D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.186171 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781499D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192432 8 C px 223 0.183423 9 O s
220 -0.170599 9 O px 251 0.156193 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629052D-01
MO Center= -4.6D-01, -9.6D-02, -7.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.242342 4 C s 159 -0.183711 6 C s
9 -0.153762 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572378D-01
MO Center= -8.1D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.164103 3 O s 36 0.159613 2 C px
Vector 29 Occ=2.000000D+00 E=-4.465180D-01
MO Center= -5.9D-01, 9.0D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.180818 3 O s 66 0.167860 3 O py
250 0.150827 10 O py
Vector 30 Occ=2.000000D+00 E=-4.231760D-01
MO Center= -4.8D-02, -1.2D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145733 5 C pz 251 0.132539 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.085302D-01
MO Center= -2.3D-01, 6.2D-02, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.218363 6 C s 198 -0.204683 8 C s
130 0.201394 5 C s 250 0.174565 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977830D-01
MO Center= -9.4D-02, 4.5D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.169416 8 C s
Vector 33 Occ=2.000000D+00 E=-3.876838D-01
MO Center= -1.1D-01, 4.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188611 5 C px 94 0.175225 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641025D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244309 1 O pz 13 0.195408 1 O pz
5 0.169398 1 O pz 10 0.165143 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513359D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.328952 4 C s 159 -0.305240 6 C s
222 -0.262742 9 O pz 251 0.247573 10 O pz
226 -0.232345 9 O pz 255 0.226947 10 O pz
130 -0.192524 5 C s 218 -0.179481 9 O pz
247 0.168790 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351440D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.196997 11 N pz 279 0.195112 11 N py
283 0.193088 11 N py 221 0.190615 9 O py
284 0.185975 11 N pz 225 0.178006 9 O py
281 -0.159781 11 N s
Vector 37 Occ=2.000000D+00 E=-3.199110D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280553 3 O px 7 0.265102 1 O px
11 0.254669 1 O px 69 -0.242563 3 O px
61 -0.191821 3 O px 3 0.181825 1 O px
Vector 38 Occ=2.000000D+00 E=-2.987473D-01
MO Center= 6.2D-01, -8.4D-01, -9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253946 9 O py 225 0.241154 9 O py
217 0.176315 9 O py 279 -0.163749 11 N py
283 -0.157241 11 N py
Vector 39 Occ=2.000000D+00 E=-2.761878D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.439739 4 C s 67 -0.346511 3 O pz
71 -0.315382 3 O pz 159 -0.255916 6 C s
63 -0.239967 3 O pz 43 -0.191031 2 C s
Vector 40 Occ=0.000000D+00 E=-3.805142D-02
MO Center= 2.2D+00, 2.2D-01, -2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.380297 6 C s 130 1.171454 5 C s
43 1.109253 2 C s 364 -0.757305 18 H s
160 0.690979 6 C px 334 -0.633636 15 H s
178 -0.601909 7 H s 374 -0.586020 19 H s
155 0.486505 6 C s 281 0.458561 11 N s
Vector 41 Occ=0.000000D+00 E=-3.258609D-02
MO Center= 1.3D+00, -9.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.614655 6 C s 374 -0.538248 19 H s
364 -0.508959 18 H s 130 0.483809 5 C s
160 0.402565 6 C px 197 -0.372578 8 C pz
162 -0.369659 6 C pz 281 0.370453 11 N s
178 0.362661 7 H s 344 -0.338326 16 H s
Vector 42 Occ=0.000000D+00 E=-1.459526D-02
MO Center= 1.4D-01, 9.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.853331 4 C s 344 -1.634494 16 H s
198 1.276665 8 C s 314 -1.104345 13 H s
159 -1.013100 6 C s 178 0.841018 7 H s
364 0.804822 18 H s 133 -0.770997 5 C pz
161 0.549467 6 C py 162 -0.433672 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.735957D-04
MO Center= 1.4D+00, 4.9D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.242541 8 C s 374 1.668992 19 H s
178 -1.569349 7 H s 130 -1.221302 5 C s
334 1.128959 15 H s 324 -1.084227 14 H s
162 0.952486 6 C pz 161 0.910811 6 C py
133 -0.868534 5 C pz 200 0.766410 8 C py
Vector 44 Occ=0.000000D+00 E= 6.070484D-03
MO Center= -1.1D+00, 1.4D+00, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.777984 4 C s 198 2.077457 8 C s
178 -1.517998 7 H s 314 -1.493723 13 H s
43 1.213457 2 C s 131 1.210247 5 C px
159 -1.047803 6 C s 334 -1.047503 15 H s
162 0.897290 6 C pz 103 0.754852 4 C py
Vector 45 Occ=0.000000D+00 E= 6.693909D-03
MO Center= 1.6D+00, -3.4D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.408416 8 C s 354 -1.937652 17 H s
159 -1.832806 6 C s 130 -1.792461 5 C s
344 -1.296942 16 H s 161 1.188141 6 C py
178 1.135172 7 H s 334 1.036136 15 H s
199 0.950276 8 C px 314 0.926563 13 H s
Vector 46 Occ=0.000000D+00 E= 2.717920D-02
MO Center= 1.1D+00, 4.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.375589 4 C s 159 -3.466089 6 C s
160 2.553915 6 C px 364 -2.231637 18 H s
178 2.109377 7 H s 314 -1.864701 13 H s
334 1.787330 15 H s 132 -1.654107 5 C py
43 -1.565542 2 C s 131 1.249294 5 C px
Vector 47 Occ=0.000000D+00 E= 3.211855D-02
MO Center= -3.5D-01, 3.7D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.770847 6 C s 101 6.509497 4 C s
130 -4.234315 5 C s 324 -3.659928 14 H s
344 2.955744 16 H s 103 -2.844306 4 C py
314 2.821114 13 H s 198 2.786589 8 C s
374 -2.211842 19 H s 131 1.868095 5 C px
Vector 48 Occ=0.000000D+00 E= 3.393493D-02
MO Center= 8.9D-01, 4.1D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.082421 16 H s 198 3.827245 8 C s
314 -3.119106 13 H s 334 -2.721893 15 H s
130 -2.594527 5 C s 43 2.374878 2 C s
133 2.326830 5 C pz 178 2.337075 7 H s
101 -2.210744 4 C s 354 -2.210729 17 H s
Vector 49 Occ=0.000000D+00 E= 4.392682D-02
MO Center= 2.5D-01, -5.8D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.036033 2 C s 101 -5.921791 4 C s
198 5.882985 8 C s 130 -4.526729 5 C s
334 3.876318 15 H s 324 3.305518 14 H s
161 3.199597 6 C py 103 2.767245 4 C py
314 -2.401854 13 H s 304 -2.336485 12 H s
Vector 50 Occ=0.000000D+00 E= 5.241451D-02
MO Center= 2.3D-01, -7.9D-02, -1.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.873918 5 C px 43 3.761123 2 C s
334 3.582442 15 H s 178 -3.477853 7 H s
132 -3.187192 5 C py 324 3.057514 14 H s
162 2.710568 6 C pz 103 2.642460 4 C py
102 2.470752 4 C px 160 -2.284214 6 C px
Vector 51 Occ=0.000000D+00 E= 6.099082D-02
MO Center= 4.2D-01, 5.8D-01, 2.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.228100 2 C s 285 -4.441647 11 N s
160 3.532127 6 C px 101 -3.398915 4 C s
159 3.233164 6 C s 314 2.922149 13 H s
364 -2.739091 18 H s 344 -2.703099 16 H s
130 2.528384 5 C s 131 2.450548 5 C px
Vector 52 Occ=0.000000D+00 E= 7.357965D-02
MO Center= 9.6D-01, 2.1D-01, 9.3D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.673218 11 N s 178 4.785238 7 H s
101 -4.719141 4 C s 160 -4.236199 6 C px
130 -3.133975 5 C s 374 3.058155 19 H s
131 -2.902334 5 C px 162 -2.409656 6 C pz
198 -2.229728 8 C s 200 -1.721356 8 C py
Vector 53 Occ=0.000000D+00 E= 8.256396D-02
MO Center= -9.0D-01, 6.3D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.256850 4 C s 43 -10.117364 2 C s
45 3.199971 2 C py 104 2.981912 4 C pz
46 2.843358 2 C pz 159 -2.827814 6 C s
103 -2.728573 4 C py 200 -2.693949 8 C py
160 -2.598496 6 C px 324 -2.580571 14 H s
Vector 54 Occ=0.000000D+00 E= 8.511657D-02
MO Center= 1.7D-01, -3.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.761721 4 C s 159 -8.122180 6 C s
160 -5.668170 6 C px 43 -4.333272 2 C s
131 3.695170 5 C px 285 3.496362 11 N s
130 -3.439253 5 C s 324 3.420913 14 H s
314 -3.034705 13 H s 178 2.187434 7 H s
Vector 55 Occ=0.000000D+00 E= 8.775726D-02
MO Center= 7.6D-02, 4.4D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.748807 8 C s 43 6.223135 2 C s
161 5.157161 6 C py 104 -4.861111 4 C pz
130 -3.827988 5 C s 324 -2.616911 14 H s
101 -2.580979 4 C s 199 2.338924 8 C px
159 -2.201902 6 C s 200 2.012895 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247675D-02
MO Center= 3.7D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.440389 8 C s 159 -7.329355 6 C s
130 -6.699202 5 C s 200 4.483099 8 C py
43 4.389519 2 C s 101 3.679595 4 C s
102 2.047906 4 C px 201 1.824998 8 C pz
160 1.720494 6 C px 227 -1.623733 9 O s
Vector 57 Occ=0.000000D+00 E= 9.851705D-02
MO Center= -4.0D-01, 6.9D-01, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.042445 8 C s 43 8.713521 2 C s
101 -8.308682 4 C s 130 -5.274683 5 C s
161 5.161560 6 C py 46 -3.664835 2 C pz
200 2.562602 8 C py 314 -2.301399 13 H s
131 -2.180800 5 C px 104 -1.853320 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.025104D-01
MO Center= 1.2D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.613866 4 C s 131 5.443833 5 C px
334 -4.565372 15 H s 159 -4.343118 6 C s
198 3.872491 8 C s 43 3.830052 2 C s
344 -3.842861 16 H s 314 -2.704862 13 H s
103 2.409393 4 C py 178 1.959975 7 H s
Vector 59 Occ=0.000000D+00 E= 1.056981D-01
MO Center= 1.6D-01, -4.8D-01, -5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.747410 4 C s 159 -14.827431 6 C s
198 12.534786 8 C s 130 -10.567410 5 C s
162 7.501919 6 C pz 160 -6.161623 6 C px
285 5.263002 11 N s 131 5.113793 5 C px
43 -4.713776 2 C s 178 -4.598206 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102805D-01
MO Center= 8.5D-01, 4.9D-02, 9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.224790 6 C s 101 -12.136392 4 C s
130 9.531154 5 C s 43 8.936185 2 C s
178 -7.673080 7 H s 198 -5.110648 8 C s
162 3.985805 6 C pz 131 -3.374766 5 C px
102 -2.599460 4 C px 200 -2.390276 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178514D-01
MO Center= 6.5D-01, -7.1D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.965121 8 C s 43 -10.918861 2 C s
161 7.674699 6 C py 159 -6.474261 6 C s
101 6.086938 4 C s 104 5.693227 4 C pz
131 -5.375422 5 C px 130 -5.340913 5 C s
133 -4.785888 5 C pz 178 4.271818 7 H s
Vector 62 Occ=0.000000D+00 E= 1.285636D-01
MO Center= -2.5D-01, 1.2D+00, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.552608 4 C s 178 -7.476202 7 H s
162 6.589104 6 C pz 334 6.495123 15 H s
132 -6.049548 5 C py 133 -5.077010 5 C pz
344 -4.981741 16 H s 198 -4.261565 8 C s
131 4.008099 5 C px 44 2.950070 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302749D-01
MO Center= 8.8D-02, 5.2D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.451862 8 C s 159 -16.385803 6 C s
130 -14.765991 5 C s 101 9.141667 4 C s
161 7.803699 6 C py 103 -6.142789 4 C py
200 5.850814 8 C py 314 5.849722 13 H s
334 -5.408042 15 H s 132 4.875366 5 C py
Vector 64 Occ=0.000000D+00 E= 1.336927D-01
MO Center= 3.2D-01, 3.3D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.022304 6 C s 43 -7.864821 2 C s
131 -7.817740 5 C px 102 -6.490792 4 C px
130 6.292908 5 C s 285 -5.860809 11 N s
101 -5.818778 4 C s 160 5.740097 6 C px
46 5.254163 2 C pz 103 4.603690 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376253D-01
MO Center= 5.9D-01, 2.9D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.188160 4 C s 162 5.218670 6 C pz
344 -4.172640 16 H s 160 3.896130 6 C px
324 -3.805821 14 H s 178 -3.580933 7 H s
133 -3.472500 5 C pz 354 3.121297 17 H s
45 3.037090 2 C py 199 -2.937846 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415415D-01
MO Center= -7.5D-01, 2.9D-02, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.501992 8 C s 324 10.681836 14 H s
161 9.519558 6 C py 133 -6.794352 5 C pz
130 -6.359962 5 C s 199 5.229596 8 C px
43 -5.025126 2 C s 103 4.905274 4 C py
344 -4.865885 16 H s 178 -4.769186 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442653D-01
MO Center= 2.4D-01, 6.8D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.118815 4 C s 159 -15.666978 6 C s
130 -10.633137 5 C s 198 9.970603 8 C s
160 4.626046 6 C px 344 4.365616 16 H s
314 -4.104403 13 H s 102 2.536586 4 C px
199 2.375742 8 C px 162 2.159631 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486686D-01
MO Center= 3.4D-01, -4.3D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.674565 4 C s 43 -22.207489 2 C s
46 6.757349 2 C pz 104 6.410168 4 C pz
159 -6.141805 6 C s 130 4.765993 5 C s
314 3.625242 13 H s 324 -3.169762 14 H s
198 -3.069293 8 C s 44 -3.010695 2 C px
Vector 69 Occ=0.000000D+00 E= 1.516245D-01
MO Center= 9.6D-01, -2.5D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.846462 5 C s 198 -10.435312 8 C s
159 8.345444 6 C s 43 -8.189234 2 C s
285 -5.024816 11 N s 160 4.147628 6 C px
101 3.511837 4 C s 131 -3.313591 5 C px
200 -2.955945 8 C py 161 -2.899809 6 C py
Vector 70 Occ=0.000000D+00 E= 1.578000D-01
MO Center= -3.0D-01, 6.3D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.125736 2 C s 130 -8.281193 5 C s
132 -7.783639 5 C py 102 7.520012 4 C px
334 7.542427 15 H s 304 -5.857246 12 H s
159 -5.654710 6 C s 45 -5.483458 2 C py
324 5.120112 14 H s 101 -4.748108 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594464D-01
MO Center= 5.9D-02, 6.7D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.610176 2 C s 198 -14.531556 8 C s
161 -9.485639 6 C py 102 8.303464 4 C px
103 -6.710694 4 C py 314 6.224269 13 H s
133 5.831591 5 C pz 46 -5.174186 2 C pz
104 -4.610230 4 C pz 160 4.362338 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758783D-01
MO Center= 1.8D+00, 9.0D-03, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.130175 2 C s 101 -6.135032 4 C s
178 -5.824122 7 H s 159 4.602665 6 C s
364 4.080036 18 H s 288 -3.832610 11 N pz
162 3.329821 6 C pz 104 -3.221454 4 C pz
314 -2.900060 13 H s 131 -2.734528 5 C px
Vector 73 Occ=0.000000D+00 E= 1.816371D-01
MO Center= 8.8D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.741792 6 C s 130 17.139062 5 C s
43 -15.001319 2 C s 198 -14.457767 8 C s
101 -11.193746 4 C s 131 -10.116032 5 C px
102 -8.486765 4 C px 178 -4.907436 7 H s
104 4.806977 4 C pz 46 3.840093 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913427D-01
MO Center= 7.2D-02, 4.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.846610 4 C s 159 -28.629231 6 C s
131 17.969968 5 C px 43 -14.190954 2 C s
132 -11.315362 5 C py 102 11.208798 4 C px
285 10.220047 11 N s 130 -9.690261 5 C s
162 9.165591 6 C pz 198 -6.800733 8 C s
Vector 75 Occ=0.000000D+00 E= 1.985824D-01
MO Center= -3.2D-01, 2.8D-01, -9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.942221 4 C s 159 -20.008393 6 C s
198 18.126530 8 C s 130 -11.331376 5 C s
131 8.515481 5 C px 43 -7.278280 2 C s
162 6.506675 6 C pz 104 5.688685 4 C pz
178 -5.248539 7 H s 102 4.816436 4 C px
Vector 76 Occ=0.000000D+00 E= 2.053829D-01
MO Center= 1.9D-01, -1.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.505915 4 C s 43 -18.417504 2 C s
198 -16.631625 8 C s 161 -12.292550 6 C py
131 9.123069 5 C px 130 9.076960 5 C s
162 6.744664 6 C pz 133 5.734342 5 C pz
132 -4.866046 5 C py 159 -4.885200 6 C s
Vector 77 Occ=0.000000D+00 E= 2.096182D-01
MO Center= 1.1D+00, -7.8D-02, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.524146 8 C s 101 10.336360 4 C s
162 7.374660 6 C pz 43 -7.194415 2 C s
161 6.883703 6 C py 159 -6.575782 6 C s
285 -6.388544 11 N s 178 -5.963346 7 H s
199 5.373878 8 C px 160 4.654586 6 C px
Vector 78 Occ=0.000000D+00 E= 2.158759D-01
MO Center= -7.4D-02, 4.4D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.337818 4 C s 43 -17.332160 2 C s
198 -10.117603 8 C s 104 9.862978 4 C pz
132 -8.573646 5 C py 133 -8.194011 5 C pz
130 5.612147 5 C s 334 5.577863 15 H s
344 -4.909855 16 H s 200 -4.021484 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242440D-01
MO Center= 1.2D-01, 4.0D-01, 4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.551050 8 C s 159 -15.652975 6 C s
130 -13.409033 5 C s 161 12.726757 6 C py
101 12.411056 4 C s 285 -6.103236 11 N s
200 6.013163 8 C py 103 5.449011 4 C py
43 -4.261685 2 C s 160 4.100165 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289606D-01
MO Center= -3.6D-01, -6.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.430048 4 C s 159 -8.716667 6 C s
198 -7.771863 8 C s 161 -7.471616 6 C py
131 7.097253 5 C px 133 6.037915 5 C pz
102 5.244504 4 C px 178 4.688072 7 H s
162 -4.290692 6 C pz 194 3.457424 8 C s
Vector 81 Occ=0.000000D+00 E= 2.374440D-01
MO Center= 7.1D-01, -1.6D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.111032 6 C s 198 -11.967575 8 C s
43 11.118241 2 C s 101 -11.029892 4 C s
130 10.053501 5 C s 161 -6.538822 6 C py
126 -4.428166 5 C s 103 4.322653 4 C py
104 -4.086398 4 C pz 285 -3.860352 11 N s
Vector 82 Occ=0.000000D+00 E= 2.413109D-01
MO Center= -3.7D-01, 1.0D+00, -5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.660780 2 C s 130 -19.404362 5 C s
159 -15.411118 6 C s 131 13.064030 5 C px
102 11.301278 4 C px 104 -9.956428 4 C pz
46 -9.146283 2 C pz 198 8.694514 8 C s
101 -6.399047 4 C s 44 5.894469 2 C px
Vector 83 Occ=0.000000D+00 E= 2.504043D-01
MO Center= 4.4D-01, -2.8D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.594294 6 C s 101 -15.096611 4 C s
130 11.137333 5 C s 285 -10.638100 11 N s
132 -6.520324 5 C py 103 6.471847 4 C py
198 -6.233956 8 C s 178 -5.868450 7 H s
160 5.748021 6 C px 43 5.657669 2 C s
Vector 84 Occ=0.000000D+00 E= 2.619534D-01
MO Center= 1.4D-01, -3.6D-02, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.826488 8 C s 43 -9.458746 2 C s
101 7.975852 4 C s 162 6.867145 6 C pz
178 -6.659252 7 H s 104 5.761983 4 C pz
161 4.925489 6 C py 155 4.521115 6 C s
159 -3.910861 6 C s 126 -3.766757 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710104D-01
MO Center= -4.0D-02, -9.9D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -29.075336 8 C s 159 27.083341 6 C s
101 -24.556615 4 C s 130 20.853091 5 C s
200 -8.312177 8 C py 285 -7.575909 11 N s
43 6.266061 2 C s 126 5.503471 5 C s
161 -5.234537 6 C py 227 4.320144 9 O s
Vector 86 Occ=0.000000D+00 E= 2.731643D-01
MO Center= -6.2D-01, -1.8D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.098080 4 C s 159 -18.619974 6 C s
43 -15.302005 2 C s 131 7.761841 5 C px
132 -7.399774 5 C py 103 7.008236 4 C py
130 -6.862463 5 C s 104 6.247197 4 C pz
285 6.170213 11 N s 324 5.591147 14 H s
Vector 87 Occ=0.000000D+00 E= 2.782428D-01
MO Center= 4.4D-01, -4.5D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.847416 4 C s 159 -18.161661 6 C s
43 -16.947316 2 C s 285 16.162035 11 N s
198 15.703372 8 C s 160 -14.275928 6 C px
130 -12.624156 5 C s 162 12.220870 6 C pz
199 8.768616 8 C px 161 6.739787 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831450D-01
MO Center= 4.6D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.080898 4 C s 159 -19.410292 6 C s
198 13.546244 8 C s 130 -11.057852 5 C s
43 -8.022807 2 C s 162 7.196374 6 C pz
200 6.339971 8 C py 131 5.780893 5 C px
161 5.651023 6 C py 132 -4.106097 5 C py
Vector 89 Occ=0.000000D+00 E= 2.865791D-01
MO Center= -5.5D-02, 1.7D-01, 6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.934218 8 C s 130 -8.236734 5 C s
159 -7.762761 6 C s 161 6.031194 6 C py
103 -5.821041 4 C py 43 4.977838 2 C s
131 -4.280846 5 C px 126 -4.220153 5 C s
133 -3.687945 5 C pz 285 3.535644 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912543D-01
MO Center= -1.2D+00, 1.5D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.004394 4 C s 159 -16.605038 6 C s
198 15.625366 8 C s 130 -11.495342 5 C s
43 -11.369714 2 C s 160 6.562445 6 C px
161 5.785327 6 C py 200 4.478936 8 C py
303 3.605000 12 H s 16 3.269993 1 O py
Vector 91 Occ=0.000000D+00 E= 2.983096D-01
MO Center= -1.4D-01, -1.2D+00, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.483731 4 C s 159 -8.404590 6 C s
285 7.396854 11 N s 162 6.986884 6 C pz
130 -5.818965 5 C s 303 -3.778392 12 H s
14 3.281192 1 O s 199 -3.259801 8 C px
201 -3.224925 8 C pz 43 -3.097434 2 C s
Vector 92 Occ=0.000000D+00 E= 3.040749D-01
MO Center= -9.9D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.211622 4 C s 43 -29.548367 2 C s
159 -20.254189 6 C s 198 9.559399 8 C s
104 8.403691 4 C pz 46 6.992982 2 C pz
103 -6.250783 4 C py 162 6.072600 6 C pz
324 -5.136381 14 H s 45 4.920781 2 C py
Vector 93 Occ=0.000000D+00 E= 3.141369D-01
MO Center= -5.0D-01, 2.0D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.206441 8 C s 101 14.208359 4 C s
43 -12.196207 2 C s 159 -10.595239 6 C s
160 -9.431879 6 C px 161 8.143776 6 C py
162 7.623054 6 C pz 130 -6.968026 5 C s
103 5.251451 4 C py 39 4.701479 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165340D-01
MO Center= -7.9D-01, -4.5D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.347017 4 C s 159 -9.011466 6 C s
162 7.635270 6 C pz 102 6.820503 4 C px
131 5.834833 5 C px 103 -4.696887 4 C py
201 -4.609387 8 C pz 314 4.120430 13 H s
285 -3.407572 11 N s 161 -3.299811 6 C py
Vector 95 Occ=0.000000D+00 E= 3.217492D-01
MO Center= -8.4D-01, -2.3D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.229089 8 C s 101 14.280975 4 C s
159 -12.396979 6 C s 160 9.801450 6 C px
130 -8.865341 5 C s 161 6.289578 6 C py
285 -6.318233 11 N s 256 -5.452138 10 O s
103 4.185758 4 C py 303 -3.205978 12 H s
Vector 96 Occ=0.000000D+00 E= 3.326845D-01
MO Center= -1.3D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.750796 4 C s 159 -10.145698 6 C s
178 6.905551 7 H s 162 -5.404879 6 C pz
198 4.910001 8 C s 102 4.285542 4 C px
160 4.236201 6 C px 46 -4.040702 2 C pz
285 -3.897623 11 N s 334 -3.353096 15 H s
Vector 97 Occ=0.000000D+00 E= 3.409973D-01
MO Center= -4.4D-01, 5.5D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.707882 11 N s 43 15.551939 2 C s
130 -10.203857 5 C s 160 -9.268042 6 C px
131 7.115663 5 C px 159 -6.810677 6 C s
303 5.705223 12 H s 104 -4.967825 4 C pz
102 4.858480 4 C px 14 -4.552358 1 O s
Vector 98 Occ=0.000000D+00 E= 3.548685D-01
MO Center= -3.8D-01, 7.4D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.206343 2 C s 130 -6.827327 5 C s
72 -6.372030 3 O s 101 -5.041595 4 C s
159 -4.405199 6 C s 131 4.219541 5 C px
324 4.061555 14 H s 102 4.008857 4 C px
103 3.831099 4 C py 162 3.784696 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.617594D-01
MO Center= -4.1D-02, 2.8D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.796015 5 C s 43 -23.286985 2 C s
159 22.533546 6 C s 198 -21.861731 8 C s
101 17.601532 4 C s 178 -7.372625 7 H s
46 7.122152 2 C pz 132 -6.958394 5 C py
161 -6.729259 6 C py 177 -6.370044 7 H s
Vector 100 Occ=0.000000D+00 E= 3.669507D-01
MO Center= 1.6D-01, -3.2D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.920048 4 C s 159 -12.475631 6 C s
198 -10.413057 8 C s 285 7.774099 11 N s
256 7.659736 10 O s 43 -7.552852 2 C s
131 7.067703 5 C px 102 6.205804 4 C px
132 -5.122733 5 C py 162 4.689005 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.813320D-01
MO Center= -7.4D-01, 6.9D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.061701 8 C s 130 10.938087 5 C s
159 10.678868 6 C s 43 9.023865 2 C s
161 -8.054579 6 C py 162 -7.406298 6 C pz
14 -7.067507 1 O s 103 -6.834547 4 C py
132 5.980699 5 C py 133 5.132679 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.859648D-01
MO Center= 2.4D-01, -6.9D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.705666 4 C s 159 -21.234863 6 C s
198 -16.598176 8 C s 256 15.136244 10 O s
285 12.332315 11 N s 131 10.991556 5 C px
102 8.825026 4 C px 130 -8.271465 5 C s
162 7.672546 6 C pz 353 -7.599519 17 H s
Vector 103 Occ=0.000000D+00 E= 3.925877D-01
MO Center= -1.1D-01, -3.2D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.012154 4 C s 43 -16.966759 2 C s
159 -12.266606 6 C s 198 -10.405095 8 C s
14 8.164229 1 O s 131 6.428038 5 C px
303 -6.356418 12 H s 285 6.151996 11 N s
39 -6.096544 2 C s 133 6.044932 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.956884D-01
MO Center= -5.9D-01, 2.4D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.678715 4 C s 159 -23.346670 6 C s
131 13.736865 5 C px 285 13.654458 11 N s
102 12.151716 4 C px 14 -10.859798 1 O s
198 -10.544805 8 C s 130 -9.927899 5 C s
43 9.608807 2 C s 132 -6.866000 5 C py
Vector 105 Occ=0.000000D+00 E= 4.146317D-01
MO Center= -2.1D-02, -4.2D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.147712 2 C s 285 -13.561569 11 N s
101 -12.194436 4 C s 14 -10.173206 1 O s
160 8.514541 6 C px 256 5.877371 10 O s
199 -5.671693 8 C px 303 5.634612 12 H s
46 -4.358186 2 C pz 104 -4.048216 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.293149D-01
MO Center= -2.8D-01, 3.0D-01, -9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.069138 2 C s 130 -9.428315 5 C s
159 -8.843899 6 C s 103 7.801140 4 C py
39 6.111476 2 C s 131 6.029987 5 C px
314 -5.565580 13 H s 227 5.260731 9 O s
162 4.998271 6 C pz 14 -4.667178 1 O s
Vector 107 Occ=0.000000D+00 E= 4.402223D-01
MO Center= -9.6D-02, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.663213 8 C s 159 24.064524 6 C s
101 -20.577780 4 C s 130 17.943476 5 C s
97 -9.838239 4 C s 131 -7.977722 5 C px
200 -6.267170 8 C py 161 -5.284183 6 C py
227 5.084660 9 O s 39 4.062200 2 C s
Vector 108 Occ=0.000000D+00 E= 4.486381D-01
MO Center= 4.8D-01, 2.6D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.969409 8 C s 132 7.272997 5 C py
101 -7.137915 4 C s 126 6.227823 5 C s
194 6.143340 8 C s 227 -5.969646 9 O s
285 -5.985720 11 N s 200 5.853900 8 C py
161 5.496002 6 C py 256 -5.453526 10 O s
Vector 109 Occ=0.000000D+00 E= 4.556646D-01
MO Center= -4.6D-01, 6.4D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.235563 6 C s 72 7.101557 3 O s
101 -6.967157 4 C s 43 -6.312276 2 C s
155 6.060641 6 C s 39 -4.806134 2 C s
103 4.593524 4 C py 162 4.615037 6 C pz
130 4.170359 5 C s 133 -3.728297 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.695999D-01
MO Center= -7.1D-02, 8.7D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.504544 6 C s 43 7.282435 2 C s
194 -6.335692 8 C s 133 -4.903571 5 C pz
39 4.648287 2 C s 227 4.090385 9 O s
14 -4.055327 1 O s 72 -3.943386 3 O s
162 3.918869 6 C pz 103 -3.829500 4 C py
Vector 111 Occ=0.000000D+00 E= 4.786474D-01
MO Center= -7.3D-01, 2.6D-01, -3.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.404671 2 C s 198 10.698171 8 C s
227 -7.839852 9 O s 14 -7.615027 1 O s
39 7.531079 2 C s 159 -6.655301 6 C s
155 6.249844 6 C s 97 6.149523 4 C s
130 -5.329938 5 C s 72 -4.684396 3 O s
Vector 112 Occ=0.000000D+00 E= 4.820839D-01
MO Center= 2.3D-01, 1.5D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.891897 4 C s 43 -14.138981 2 C s
159 -9.082796 6 C s 133 7.707292 5 C pz
161 -5.424748 6 C py 198 -5.154272 8 C s
344 5.096761 16 H s 126 -4.897740 5 C s
39 -4.742546 2 C s 103 -4.746530 4 C py
Vector 113 Occ=0.000000D+00 E= 4.993790D-01
MO Center= 3.3D-03, -9.7D-02, -4.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.344208 8 C s 130 -14.109492 5 C s
159 -11.925852 6 C s 227 -8.431233 9 O s
194 8.274622 8 C s 161 8.072740 6 C py
43 6.006122 2 C s 200 5.568593 8 C py
285 5.222667 11 N s 256 -4.977515 10 O s
Vector 114 Occ=0.000000D+00 E= 5.211210D-01
MO Center= 1.8D+00, 1.2D-01, -2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.747834 5 C s 43 8.666139 2 C s
194 7.142911 8 C s 155 -6.302637 6 C s
373 -5.115226 19 H s 256 -4.959370 10 O s
198 4.475052 8 C s 130 -3.925710 5 C s
14 -3.587209 1 O s 39 3.505750 2 C s
center of mass
--------------
x = -0.13385571 y = -0.01705693 z = 0.08153613
moments of inertia (a.u.)
------------------
1491.426661148030 549.940033714584 441.114572312974
549.940033714584 1571.941071630948 -311.315317542679
441.114572312974 -311.315317542679 2271.198287288699
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.257374 3.175979 3.175979 -4.094584
1 0 1 0 0.144148 -0.863424 -0.863424 1.870996
1 0 0 1 -1.055920 -1.803379 -1.803379 2.550839
2 2 0 0 -41.152858 -343.174947 -343.174947 645.197035
2 1 1 0 4.305318 141.508123 141.508123 -278.710927
2 1 0 1 5.918368 114.599556 114.599556 -223.280744
2 0 2 0 -54.496575 -312.560542 -312.560542 570.624509
2 0 1 1 -6.597820 -77.205826 -77.205826 147.813833
2 0 0 2 -46.911811 -131.854484 -131.854484 216.797156
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.386058 0.240205 2.761902 -0.000009 -0.000139 0.000098
2 C -3.046300 2.390702 1.452538 0.000005 0.000308 -0.000022
3 O -3.443863 4.420040 2.399355 -0.000025 -0.000084 -0.000053
4 C -2.088484 2.094549 -1.250435 -0.000029 0.000012 -0.000008
5 C 0.810934 1.961001 -1.414111 0.000063 -0.000001 0.000000
6 C 2.118172 -0.191053 0.057804 -0.000052 -0.000006 0.000012
7 H 1.721146 0.037525 2.068158 0.000002 -0.000028 0.000008
8 C 1.034399 -2.779328 -0.696859 0.000050 0.000055 -0.000041
9 O -1.071040 -3.467315 -0.108643 -0.000038 -0.000025 0.000036
10 O 2.568501 -4.201883 -2.075323 -0.000010 -0.000015 -0.000021
11 N 4.852144 -0.175294 -0.457376 0.000013 -0.000010 -0.000012
12 H -2.852831 -1.231192 1.767515 0.000019 -0.000051 -0.000011
13 H -2.706239 3.761440 -2.281921 0.000042 0.000007 0.000006
14 H -2.936939 0.441329 -2.134286 -0.000020 0.000001 -0.000026
15 H 1.594772 3.734574 -0.709623 -0.000005 0.000000 -0.000024
16 H 1.345361 1.807691 -3.403081 -0.000012 -0.000029 0.000004
17 H 4.155398 -3.232211 -2.183885 -0.000000 -0.000003 0.000032
18 H 5.880264 -0.491188 1.122628 0.000006 0.000000 0.000021
19 H 5.426829 1.486488 -1.204989 0.000001 0.000006 0.000002
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 10.98 |
----------------------------------------
| WALL | 0.01 | 11.10 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 24 -551.83518331 -1.0D-07 0.00021 0.00003 0.00053 0.00204 1727.0
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 1.34441 0.00021
2 Stretch 1 12 0.98121 0.00005
3 Stretch 2 3 1.20354 -0.00009
4 Stretch 2 4 1.52557 0.00003
5 Stretch 4 5 1.53837 0.00002
6 Stretch 4 13 1.08760 -0.00001
7 Stretch 4 14 1.08890 0.00002
8 Stretch 5 6 1.54342 0.00000
9 Stretch 5 15 1.09173 -0.00001
10 Stretch 5 16 1.09287 -0.00001
11 Stretch 6 7 1.09111 0.00000
12 Stretch 6 8 1.53764 -0.00002
13 Stretch 6 11 1.47224 0.00002
14 Stretch 8 9 1.21275 0.00005
15 Stretch 8 10 1.32583 0.00000
16 Stretch 10 17 0.98579 -0.00000
17 Stretch 11 18 1.01144 0.00002
18 Stretch 11 19 1.01109 0.00001
19 Bend 1 2 3 121.15393 0.00001
20 Bend 1 2 4 116.14794 -0.00002
21 Bend 2 1 12 110.90697 0.00002
22 Bend 2 4 5 112.88407 0.00001
23 Bend 2 4 13 106.70075 0.00000
24 Bend 2 4 14 110.38107 -0.00000
25 Bend 3 2 4 122.68718 0.00002
26 Bend 4 5 6 116.90411 0.00000
27 Bend 4 5 15 108.67592 -0.00001
28 Bend 4 5 16 108.40458 -0.00000
29 Bend 5 4 13 107.98563 -0.00001
30 Bend 5 4 14 110.49628 -0.00001
31 Bend 5 6 7 108.90183 0.00001
32 Bend 5 6 8 111.03921 -0.00000
33 Bend 5 6 11 110.04831 -0.00001
34 Bend 6 5 15 106.95969 0.00001
35 Bend 6 5 16 108.37730 -0.00001
36 Bend 6 8 9 122.91514 0.00000
37 Bend 6 8 10 114.85154 0.00000
38 Bend 6 11 18 111.99851 -0.00000
39 Bend 6 11 19 111.89764 -0.00000
40 Bend 7 6 8 106.26932 -0.00000
41 Bend 7 6 11 111.66253 -0.00000
42 Bend 8 6 11 108.87317 0.00001
43 Bend 8 10 17 104.95810 -0.00002
44 Bend 9 8 10 122.22787 -0.00000
45 Bend 13 4 14 108.18584 0.00000
46 Bend 15 5 16 107.11960 0.00000
47 Bend 18 11 19 107.78259 0.00000
48 Torsion 1 2 4 5 -86.68244 0.00002
49 Torsion 1 2 4 13 154.85682 0.00002
50 Torsion 1 2 4 14 37.52953 0.00001
51 Torsion 2 4 5 6 58.89626 0.00000
52 Torsion 2 4 5 15 -62.22145 -0.00001
53 Torsion 2 4 5 16 -178.32221 -0.00000
54 Torsion 3 2 1 12 -175.48540 0.00001
55 Torsion 3 2 4 5 92.12556 0.00002
56 Torsion 3 2 4 13 -26.33517 0.00002
57 Torsion 3 2 4 14 -143.66246 0.00001
58 Torsion 4 2 1 12 3.34232 0.00001
59 Torsion 4 5 6 7 -61.80475 0.00000
60 Torsion 4 5 6 8 54.87355 0.00000
61 Torsion 4 5 6 11 175.49099 0.00000
62 Torsion 5 6 8 9 -70.94400 -0.00001
63 Torsion 5 6 8 10 108.22296 -0.00000
64 Torsion 5 6 11 18 138.44596 0.00000
65 Torsion 5 6 11 19 17.28888 0.00001
66 Torsion 6 5 4 13 176.60500 0.00001
67 Torsion 6 5 4 14 -65.25250 0.00000
68 Torsion 6 8 10 17 3.80269 0.00001
69 Torsion 7 6 5 15 60.21080 0.00000
70 Torsion 7 6 5 16 175.39963 0.00001
71 Torsion 7 6 8 9 47.33859 -0.00000
72 Torsion 7 6 8 10 -133.49445 0.00001
73 Torsion 7 6 11 18 17.38201 -0.00001
74 Torsion 7 6 11 19 -103.77507 -0.00000
75 Torsion 8 6 5 15 176.88910 0.00000
76 Torsion 8 6 5 16 -67.92207 0.00001
77 Torsion 8 6 11 18 -99.64116 -0.00000
78 Torsion 8 6 11 19 139.20176 0.00000
79 Torsion 9 8 6 11 167.74648 -0.00000
80 Torsion 9 8 10 17 -177.02399 0.00001
81 Torsion 10 8 6 11 -13.08656 0.00000
82 Torsion 11 6 5 15 -62.49345 0.00000
83 Torsion 11 6 5 16 52.69538 0.00001
84 Torsion 13 4 5 15 55.48729 -0.00000
85 Torsion 13 4 5 16 -60.61347 -0.00000
86 Torsion 14 4 5 15 173.62979 -0.00001
87 Torsion 14 4 5 16 57.52904 -0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14699E-06
Largest S eigenvalue : 6.14699E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1709.5
Time prior to 1st pass: 1709.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351659386 -1.12D+03 4.95D-05 1.02D-04 1715.1
d= 0,ls=0.0,diis 2 -551.8351788360 -1.29D-05 2.73D-05 4.05D-05 1720.7
d= 0,ls=0.0,diis 3 -551.8351649590 1.39D-05 1.95D-05 1.98D-04 1726.3
d= 0,ls=0.0,diis 4 -551.8351823789 -1.74D-05 1.80D-06 3.80D-07 1731.9
d= 0,ls=0.0,diis 5 -551.8351824026 -2.37D-08 7.20D-07 1.34D-07 1737.5
Total DFT energy = -551.835182402556
One electron energy = -1881.036589039847
Coulomb energy = 832.382827610601
Exchange-Corr. energy = -71.875104338865
Nuclear repulsion energy = 568.693683365555
Numeric. integr. density = 78.000041331414
Total iterative time = 28.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020414D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452873 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138636D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408768 10 O s 252 0.252400 10 O s
219 0.248489 9 O s 190 0.226917 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099574D+00
MO Center= -1.7D+00, 8.3D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.402107 1 O s 64 0.259618 3 O s
10 0.245275 1 O s 35 0.229935 2 C s
68 0.155912 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056497D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.414145 9 O s 248 -0.305033 10 O s
223 0.300293 9 O s 252 -0.194262 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018571D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.403404 3 O s 6 -0.329895 1 O s
68 0.278779 3 O s 10 -0.210101 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484813D-01
MO Center= 2.2D+00, -1.6D-02, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433142 11 N s 151 0.224636 6 C s
281 0.223239 11 N s 273 -0.150541 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253181D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.314026 5 C s 93 0.263941 4 C s
277 -0.175422 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434602D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294954 6 C s 93 -0.264050 4 C s
277 -0.163330 11 N s 190 0.155466 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735522D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297781 5 C s 190 -0.188626 8 C s
93 -0.175142 4 C s 35 -0.157147 2 C s
Vector 19 Occ=2.000000D+00 E=-6.367193D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.268005 10 O px 190 -0.197941 8 C s
245 0.183313 10 O px 253 0.175677 10 O px
Vector 20 Occ=2.000000D+00 E=-6.113234D-01
MO Center= -1.3D+00, 1.9D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288400 1 O py 35 0.241364 2 C s
4 0.197128 1 O py 12 0.184150 1 O py
Vector 21 Occ=2.000000D+00 E=-5.654944D-01
MO Center= 8.4D-01, -2.2D-01, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157315 8 C s
Vector 22 Occ=2.000000D+00 E=-5.520129D-01
MO Center= 1.4D+00, 1.5D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168482 11 N pz 362 0.167076 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287920D-01
MO Center= 1.1D+00, -1.7D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205442 11 N px 152 0.188700 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128210D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172478 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998472D-01
MO Center= 1.2D-01, -4.2D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.186004 9 O px
Vector 26 Occ=2.000000D+00 E=-4.782238D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192301 8 C px 223 0.183529 9 O s
220 -0.170961 9 O px 251 0.156240 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629739D-01
MO Center= -4.5D-01, -1.1D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.243911 4 C s 159 -0.184441 6 C s
9 -0.154130 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.571921D-01
MO Center= -8.1D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.162538 3 O s 36 0.160012 2 C px
Vector 29 Occ=2.000000D+00 E=-4.464841D-01
MO Center= -5.9D-01, 9.1D-01, 2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.182980 3 O s 66 0.169651 3 O py
250 0.150891 10 O py
Vector 30 Occ=2.000000D+00 E=-4.231215D-01
MO Center= -5.0D-02, -1.1D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145519 5 C pz 251 0.132628 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.084851D-01
MO Center= -2.3D-01, 5.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.217397 6 C s 198 -0.204383 8 C s
130 0.200657 5 C s 250 0.175169 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977082D-01
MO Center= -1.0D-01, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.168459 8 C s
Vector 33 Occ=2.000000D+00 E=-3.877383D-01
MO Center= -1.0D-01, 4.8D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188156 5 C px 94 0.174716 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641586D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244199 1 O pz 13 0.195235 1 O pz
5 0.169318 1 O pz 10 0.164888 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513228D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.327145 4 C s 159 -0.303628 6 C s
222 -0.263360 9 O pz 251 0.247900 10 O pz
226 -0.232869 9 O pz 255 0.227261 10 O pz
130 -0.191426 5 C s 218 -0.179903 9 O pz
247 0.169012 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351898D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.195898 11 N py 280 0.196030 11 N pz
283 0.193826 11 N py 221 0.191036 9 O py
284 0.185088 11 N pz 225 0.178412 9 O py
281 -0.159102 11 N s
Vector 37 Occ=2.000000D+00 E=-3.198157D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.281243 3 O px 7 0.264571 1 O px
11 0.254121 1 O px 69 -0.243214 3 O px
61 -0.192291 3 O px 3 0.181454 1 O px
Vector 38 Occ=2.000000D+00 E=-2.986401D-01
MO Center= 6.2D-01, -8.4D-01, -9.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.254016 9 O py 225 0.241245 9 O py
217 0.176368 9 O py 279 -0.164510 11 N py
283 -0.158069 11 N py
Vector 39 Occ=2.000000D+00 E=-2.759307D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.440134 4 C s 67 -0.346551 3 O pz
71 -0.315509 3 O pz 159 -0.255865 6 C s
63 -0.239995 3 O pz 43 -0.191433 2 C s
Vector 40 Occ=0.000000D+00 E=-3.803796D-02
MO Center= 2.3D+00, 2.2D-01, -2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.386078 6 C s 130 1.174476 5 C s
43 1.112897 2 C s 364 -0.760485 18 H s
160 0.694234 6 C px 334 -0.631583 15 H s
178 -0.600181 7 H s 374 -0.588780 19 H s
155 0.486727 6 C s 281 0.460996 11 N s
Vector 41 Occ=0.000000D+00 E=-3.248184D-02
MO Center= 1.2D+00, -9.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.611503 6 C s 374 -0.536731 19 H s
364 -0.504981 18 H s 130 0.479821 5 C s
160 0.402092 6 C px 162 -0.372572 6 C pz
197 -0.374334 8 C pz 178 0.367938 7 H s
281 0.367879 11 N s 344 -0.336643 16 H s
Vector 42 Occ=0.000000D+00 E=-1.457780D-02
MO Center= 1.4D-01, 9.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.861497 4 C s 344 -1.635868 16 H s
198 1.271146 8 C s 314 -1.104912 13 H s
159 -1.013830 6 C s 178 0.841182 7 H s
364 0.806305 18 H s 133 -0.769492 5 C pz
161 0.546803 6 C py 162 -0.433068 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.557512D-04
MO Center= 1.4D+00, 4.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.261382 8 C s 374 1.670285 19 H s
178 -1.577729 7 H s 130 -1.224022 5 C s
334 1.122267 15 H s 324 -1.086109 14 H s
162 0.956108 6 C pz 161 0.919403 6 C py
133 -0.870407 5 C pz 200 0.771564 8 C py
Vector 44 Occ=0.000000D+00 E= 6.108530D-03
MO Center= -1.1D+00, 1.4D+00, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.766837 4 C s 198 2.004449 8 C s
178 -1.525854 7 H s 314 -1.504939 13 H s
43 1.222103 2 C s 131 1.215414 5 C px
334 -1.069789 15 H s 159 -1.008014 6 C s
162 0.897997 6 C pz 103 0.765647 4 C py
Vector 45 Occ=0.000000D+00 E= 6.701776D-03
MO Center= 1.6D+00, -3.5D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.443299 8 C s 354 -1.933233 17 H s
159 -1.865376 6 C s 130 -1.808179 5 C s
344 -1.303657 16 H s 161 1.196484 6 C py
178 1.104135 7 H s 334 1.022433 15 H s
199 0.952462 8 C px 314 0.912029 13 H s
Vector 46 Occ=0.000000D+00 E= 2.718042D-02
MO Center= 1.1D+00, 4.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.405126 4 C s 159 -3.503410 6 C s
160 2.559718 6 C px 364 -2.226643 18 H s
178 2.123242 7 H s 314 -1.854953 13 H s
334 1.775537 15 H s 132 -1.644349 5 C py
43 -1.569553 2 C s 131 1.254775 5 C px
Vector 47 Occ=0.000000D+00 E= 3.213893D-02
MO Center= -3.5D-01, 3.6D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.750657 6 C s 101 6.447115 4 C s
130 -4.238590 5 C s 324 -3.642857 14 H s
344 2.960967 16 H s 103 -2.837371 4 C py
314 2.821141 13 H s 198 2.788153 8 C s
374 -2.213016 19 H s 131 1.860318 5 C px
Vector 48 Occ=0.000000D+00 E= 3.390633D-02
MO Center= 8.9D-01, 4.0D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.072715 16 H s 198 3.831191 8 C s
314 -3.119211 13 H s 334 -2.723840 15 H s
130 -2.592272 5 C s 43 2.381674 2 C s
133 2.322462 5 C pz 178 2.322680 7 H s
101 -2.217748 4 C s 354 -2.214252 17 H s
Vector 49 Occ=0.000000D+00 E= 4.391395D-02
MO Center= 2.5D-01, -4.9D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.035994 2 C s 101 -5.939857 4 C s
198 5.855236 8 C s 130 -4.509067 5 C s
334 3.897338 15 H s 324 3.331645 14 H s
161 3.195082 6 C py 103 2.791232 4 C py
314 -2.427588 13 H s 304 -2.326510 12 H s
Vector 50 Occ=0.000000D+00 E= 5.243170D-02
MO Center= 2.4D-01, -8.1D-02, -1.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.872096 5 C px 43 3.733315 2 C s
334 3.569401 15 H s 178 -3.473784 7 H s
132 -3.178826 5 C py 324 3.037383 14 H s
162 2.704567 6 C pz 103 2.631930 4 C py
102 2.465086 4 C px 160 -2.296363 6 C px
Vector 51 Occ=0.000000D+00 E= 6.099453D-02
MO Center= 4.2D-01, 5.7D-01, 2.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.261259 2 C s 285 -4.444491 11 N s
160 3.531285 6 C px 101 -3.418609 4 C s
159 3.244336 6 C s 314 2.903237 13 H s
344 -2.726648 16 H s 364 -2.730159 18 H s
130 2.526622 5 C s 131 2.458145 5 C px
Vector 52 Occ=0.000000D+00 E= 7.360235D-02
MO Center= 9.6D-01, 2.1D-01, 8.0D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.677836 11 N s 178 4.787237 7 H s
101 -4.689639 4 C s 160 -4.248571 6 C px
130 -3.154843 5 C s 374 3.064171 19 H s
131 -2.891561 5 C px 162 -2.403608 6 C pz
198 -2.201529 8 C s 200 -1.713237 8 C py
Vector 53 Occ=0.000000D+00 E= 8.258036D-02
MO Center= -8.9D-01, 6.2D-01, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.211129 4 C s 43 -10.107607 2 C s
45 3.194093 2 C py 104 2.987781 4 C pz
46 2.836171 2 C pz 159 -2.785697 6 C s
103 -2.735455 4 C py 200 -2.697404 8 C py
324 -2.604975 14 H s 160 -2.569816 6 C px
Vector 54 Occ=0.000000D+00 E= 8.508975D-02
MO Center= 1.7D-01, -3.0D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.894445 4 C s 159 -8.141749 6 C s
160 -5.686764 6 C px 43 -4.445058 2 C s
131 3.716587 5 C px 285 3.517331 11 N s
324 3.417565 14 H s 130 -3.393142 5 C s
314 -3.027866 13 H s 178 2.166227 7 H s
Vector 55 Occ=0.000000D+00 E= 8.782031D-02
MO Center= 7.5D-02, 4.4D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.687848 8 C s 43 6.201214 2 C s
161 5.139088 6 C py 104 -4.860378 4 C pz
130 -3.809563 5 C s 324 -2.613587 14 H s
101 -2.553812 4 C s 199 2.339568 8 C px
159 -2.189856 6 C s 200 1.992416 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247399D-02
MO Center= 3.7D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.417747 8 C s 159 -7.304002 6 C s
130 -6.671473 5 C s 200 4.471610 8 C py
43 4.383784 2 C s 101 3.688166 4 C s
102 2.047592 4 C px 201 1.827183 8 C pz
160 1.736946 6 C px 227 -1.618104 9 O s
Vector 57 Occ=0.000000D+00 E= 9.852633D-02
MO Center= -3.9D-01, 6.9D-01, 6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.066867 8 C s 43 8.680920 2 C s
101 -8.266229 4 C s 130 -5.315606 5 C s
161 5.164563 6 C py 46 -3.664475 2 C pz
200 2.575656 8 C py 314 -2.294682 13 H s
131 -2.175943 5 C px 104 -1.851429 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.025320D-01
MO Center= 1.2D-01, 1.3D+00, -6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.512708 4 C s 131 5.431110 5 C px
334 -4.563377 15 H s 159 -4.260831 6 C s
43 3.910361 2 C s 344 -3.844772 16 H s
198 3.820892 8 C s 314 -2.721345 13 H s
103 2.418564 4 C py 178 1.947482 7 H s
Vector 59 Occ=0.000000D+00 E= 1.057120D-01
MO Center= 1.5D-01, -4.8D-01, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.803147 4 C s 159 -14.851576 6 C s
198 12.544188 8 C s 130 -10.567015 5 C s
162 7.492421 6 C pz 160 -6.140986 6 C px
285 5.252419 11 N s 131 5.142744 5 C px
43 -4.710712 2 C s 178 -4.581669 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102892D-01
MO Center= 8.5D-01, 4.8D-02, 9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.268124 6 C s 101 -12.197668 4 C s
130 9.541012 5 C s 43 8.933430 2 C s
178 -7.674022 7 H s 198 -5.085771 8 C s
162 3.970449 6 C pz 131 -3.408849 5 C px
102 -2.615603 4 C px 200 -2.386732 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178730D-01
MO Center= 6.5D-01, -7.3D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.961116 8 C s 43 -10.937606 2 C s
161 7.667747 6 C py 159 -6.495222 6 C s
101 6.120082 4 C s 104 5.687783 4 C pz
130 -5.347684 5 C s 131 -5.360600 5 C px
133 -4.776021 5 C pz 178 4.292171 7 H s
Vector 62 Occ=0.000000D+00 E= 1.285830D-01
MO Center= -2.6D-01, 1.2D+00, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.699279 4 C s 178 -7.471091 7 H s
162 6.620070 6 C pz 334 6.434050 15 H s
132 -5.994620 5 C py 133 -5.086818 5 C pz
344 -4.965865 16 H s 198 -4.092789 8 C s
131 4.064635 5 C px 44 2.957837 2 C px
Vector 63 Occ=0.000000D+00 E= 1.303052D-01
MO Center= 8.9D-02, 5.2D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.478129 8 C s 159 -16.454070 6 C s
130 -14.820241 5 C s 101 9.161777 4 C s
161 7.799869 6 C py 103 -6.175806 4 C py
200 5.866954 8 C py 314 5.852970 13 H s
334 -5.481385 15 H s 132 4.926080 5 C py
Vector 64 Occ=0.000000D+00 E= 1.337487D-01
MO Center= 3.1D-01, 3.3D-01, 3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.922148 6 C s 43 -7.842983 2 C s
131 -7.746848 5 C px 102 -6.496415 4 C px
130 6.216062 5 C s 285 -5.808925 11 N s
101 -5.732644 4 C s 160 5.692950 6 C px
46 5.266225 2 C pz 103 4.569046 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376619D-01
MO Center= 6.0D-01, 2.8D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.185298 4 C s 162 5.186914 6 C pz
344 -4.142718 16 H s 160 3.946441 6 C px
324 -3.831571 14 H s 178 -3.570779 7 H s
133 -3.429839 5 C pz 354 3.104992 17 H s
45 3.027766 2 C py 199 -2.968037 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415772D-01
MO Center= -7.5D-01, 3.4D-02, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.426283 8 C s 324 10.651449 14 H s
161 9.520625 6 C py 133 -6.813239 5 C pz
130 -6.217642 5 C s 199 5.209169 8 C px
43 -5.091061 2 C s 344 -4.922400 16 H s
103 4.866448 4 C py 178 -4.793275 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442321D-01
MO Center= 2.4D-01, 6.8D-01, -9.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.947032 4 C s 159 -15.628939 6 C s
130 -10.675047 5 C s 198 10.115791 8 C s
160 4.637744 6 C px 344 4.311999 16 H s
314 -4.114700 13 H s 102 2.559317 4 C px
199 2.427507 8 C px 162 2.194390 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486765D-01
MO Center= 3.5D-01, -5.5D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.674534 4 C s 43 -22.161341 2 C s
46 6.745104 2 C pz 104 6.391671 4 C pz
159 -6.252471 6 C s 130 4.662722 5 C s
314 3.581220 13 H s 324 -3.149899 14 H s
44 -3.007591 2 C px 133 3.018952 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.515827D-01
MO Center= 9.5D-01, -8.2D-03, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.957970 5 C s 198 -10.523045 8 C s
159 8.433310 6 C s 43 -8.298885 2 C s
285 -5.022944 11 N s 160 4.136099 6 C px
101 3.499249 4 C s 131 -3.358186 5 C px
200 -2.981591 8 C py 161 -2.934526 6 C py
Vector 70 Occ=0.000000D+00 E= 1.577883D-01
MO Center= -3.1D-01, 6.3D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.175178 2 C s 130 -8.260925 5 C s
132 -7.764815 5 C py 102 7.525160 4 C px
334 7.529530 15 H s 304 -5.864860 12 H s
159 -5.581357 6 C s 45 -5.484601 2 C py
324 5.138028 14 H s 101 -4.876307 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594879D-01
MO Center= 6.3D-02, 6.6D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.596720 2 C s 198 -14.475350 8 C s
161 -9.492501 6 C py 102 8.290128 4 C px
103 -6.726442 4 C py 314 6.212384 13 H s
133 5.851872 5 C pz 46 -5.174791 2 C pz
104 -4.638336 4 C pz 160 4.318098 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758789D-01
MO Center= 1.8D+00, 1.5D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.298200 4 C s 43 6.157254 2 C s
178 -5.816879 7 H s 159 4.694672 6 C s
364 4.085034 18 H s 288 -3.838254 11 N pz
162 3.300207 6 C pz 104 -3.245493 4 C pz
314 -2.915912 13 H s 131 -2.786028 5 C px
Vector 73 Occ=0.000000D+00 E= 1.817099D-01
MO Center= 8.8D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.665193 6 C s 130 17.113875 5 C s
43 -15.081389 2 C s 198 -14.422683 8 C s
101 -11.058954 4 C s 131 -10.089536 5 C px
102 -8.471725 4 C px 178 -4.921498 7 H s
104 4.825257 4 C pz 46 3.857538 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913018D-01
MO Center= 7.2D-02, 4.0D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.937551 4 C s 159 -28.657198 6 C s
131 18.008002 5 C px 43 -14.180605 2 C s
132 -11.360322 5 C py 102 11.230792 4 C px
285 10.231002 11 N s 130 -9.652735 5 C s
162 9.185024 6 C pz 198 -6.890495 8 C s
Vector 75 Occ=0.000000D+00 E= 1.986023D-01
MO Center= -3.1D-01, 2.7D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.691131 4 C s 159 -19.852935 6 C s
198 18.139883 8 C s 130 -11.270697 5 C s
131 8.412241 5 C px 43 -7.161192 2 C s
162 6.475358 6 C pz 104 5.660363 4 C pz
178 -5.258352 7 H s 102 4.767386 4 C px
Vector 76 Occ=0.000000D+00 E= 2.054227D-01
MO Center= 1.9D-01, -1.5D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.492938 4 C s 43 -18.315683 2 C s
198 -16.707611 8 C s 161 -12.350227 6 C py
130 9.103861 5 C s 131 9.135733 5 C px
162 6.726358 6 C pz 133 5.713411 5 C pz
132 -4.893034 5 C py 159 -4.884100 6 C s
Vector 77 Occ=0.000000D+00 E= 2.096936D-01
MO Center= 1.1D+00, -7.0D-02, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.287994 8 C s 101 10.845221 4 C s
43 -7.508234 2 C s 162 7.435969 6 C pz
161 6.780361 6 C py 159 -6.732021 6 C s
285 -6.331611 11 N s 178 -5.956259 7 H s
199 5.373906 8 C px 160 4.597719 6 C px
Vector 78 Occ=0.000000D+00 E= 2.159324D-01
MO Center= -7.8D-02, 4.5D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.103864 4 C s 43 -17.130133 2 C s
198 -10.374932 8 C s 104 9.814596 4 C pz
132 -8.565063 5 C py 133 -8.172210 5 C pz
130 5.706657 5 C s 334 5.596054 15 H s
344 -4.904176 16 H s 200 -4.067188 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242946D-01
MO Center= 1.2D-01, 4.1D-01, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.552959 8 C s 159 -15.589734 6 C s
130 -13.347301 5 C s 161 12.823486 6 C py
101 12.474221 4 C s 285 -6.063475 11 N s
200 5.994263 8 C py 103 5.438018 4 C py
43 -4.537240 2 C s 160 4.065844 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289989D-01
MO Center= -3.7D-01, -6.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.285485 4 C s 159 -8.824446 6 C s
198 -7.511605 8 C s 161 -7.397849 6 C py
131 7.137879 5 C px 133 6.034592 5 C pz
102 5.291171 4 C px 178 4.699751 7 H s
162 -4.316965 6 C pz 194 3.458157 8 C s
Vector 81 Occ=0.000000D+00 E= 2.374119D-01
MO Center= 7.0D-01, -1.6D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.812605 6 C s 43 11.978076 2 C s
198 -11.641504 8 C s 101 -11.245535 4 C s
130 9.618665 5 C s 161 -6.463424 6 C py
103 4.364676 4 C py 126 -4.348191 5 C s
104 -4.299558 4 C pz 285 -3.782191 11 N s
Vector 82 Occ=0.000000D+00 E= 2.414185D-01
MO Center= -3.7D-01, 1.0D+00, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.519703 2 C s 130 -19.642325 5 C s
159 -15.620343 6 C s 131 12.991194 5 C px
102 11.337893 4 C px 104 -9.903924 4 C pz
46 -9.131149 2 C pz 198 9.050234 8 C s
101 -6.324370 4 C s 44 5.847731 2 C px
Vector 83 Occ=0.000000D+00 E= 2.504751D-01
MO Center= 4.4D-01, -2.8D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.573548 6 C s 101 -15.308807 4 C s
130 11.014022 5 C s 285 -10.652985 11 N s
132 -6.478462 5 C py 103 6.441468 4 C py
198 -6.155637 8 C s 43 6.069685 2 C s
178 -5.862986 7 H s 160 5.801439 6 C px
Vector 84 Occ=0.000000D+00 E= 2.620429D-01
MO Center= 1.4D-01, -3.5D-02, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.856971 8 C s 43 -9.354124 2 C s
101 7.971853 4 C s 162 6.839359 6 C pz
178 -6.645400 7 H s 104 5.734466 4 C pz
161 4.896747 6 C py 155 4.529548 6 C s
159 -3.938904 6 C s 126 -3.781908 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710300D-01
MO Center= -3.3D-02, -1.0D+00, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -29.016332 8 C s 159 26.834045 6 C s
101 -24.121271 4 C s 130 20.769174 5 C s
200 -8.307796 8 C py 285 -7.498121 11 N s
43 6.002761 2 C s 126 5.508571 5 C s
161 -5.198211 6 C py 227 4.326814 9 O s
Vector 86 Occ=0.000000D+00 E= 2.732092D-01
MO Center= -6.3D-01, -1.7D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.375755 4 C s 159 -18.876523 6 C s
43 -15.428713 2 C s 131 7.774452 5 C px
132 -7.393958 5 C py 103 7.006471 4 C py
130 -7.016248 5 C s 104 6.293534 4 C pz
285 6.178414 11 N s 324 5.575512 14 H s
Vector 87 Occ=0.000000D+00 E= 2.783220D-01
MO Center= 4.5D-01, -4.5D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.967275 4 C s 159 -18.362954 6 C s
43 -16.924357 2 C s 285 16.222768 11 N s
198 15.929665 8 C s 160 -14.237301 6 C px
130 -12.807709 5 C s 162 12.232979 6 C pz
199 8.773710 8 C px 161 6.821029 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831240D-01
MO Center= 4.6D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.171612 4 C s 159 -19.457676 6 C s
198 13.557619 8 C s 130 -11.065963 5 C s
43 -8.039212 2 C s 162 7.244899 6 C pz
200 6.341041 8 C py 131 5.816940 5 C px
161 5.631443 6 C py 132 -4.119187 5 C py
Vector 89 Occ=0.000000D+00 E= 2.866623D-01
MO Center= -5.3D-02, 1.6D-01, 6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.863410 8 C s 130 -8.224353 5 C s
159 -7.784004 6 C s 161 5.999252 6 C py
103 -5.833850 4 C py 43 4.964509 2 C s
131 -4.259296 5 C px 126 -4.220212 5 C s
133 -3.654595 5 C pz 285 3.564313 11 N s
Vector 90 Occ=0.000000D+00 E= 2.913025D-01
MO Center= -1.2D+00, 1.4D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.997713 4 C s 159 -16.569102 6 C s
198 15.521457 8 C s 130 -11.446157 5 C s
43 -11.351826 2 C s 160 6.599651 6 C px
161 5.752023 6 C py 200 4.469189 8 C py
303 3.578581 12 H s 16 3.264497 1 O py
Vector 91 Occ=0.000000D+00 E= 2.983136D-01
MO Center= -1.3D-01, -1.2D+00, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.799168 4 C s 159 -8.497323 6 C s
285 7.401975 11 N s 162 7.077832 6 C pz
130 -5.776833 5 C s 303 -3.731655 12 H s
43 -3.324137 2 C s 14 3.251147 1 O s
201 -3.253427 8 C pz 199 -3.234017 8 C px
Vector 92 Occ=0.000000D+00 E= 3.041814D-01
MO Center= -9.7D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.115992 4 C s 43 -29.570728 2 C s
159 -20.205607 6 C s 198 9.670673 8 C s
104 8.400200 4 C pz 46 6.990159 2 C pz
103 -6.239977 4 C py 162 6.029067 6 C pz
324 -5.121025 14 H s 45 4.894351 2 C py
Vector 93 Occ=0.000000D+00 E= 3.140986D-01
MO Center= -5.1D-01, 1.9D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.164650 8 C s 101 13.623129 4 C s
43 -12.063261 2 C s 159 -10.325665 6 C s
160 -9.483181 6 C px 161 8.208111 6 C py
162 7.376860 6 C pz 130 -6.931719 5 C s
103 5.383821 4 C py 39 4.715913 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165920D-01
MO Center= -8.0D-01, -4.2D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.829942 4 C s 159 -9.394804 6 C s
162 7.776243 6 C pz 102 6.828922 4 C px
131 5.875113 5 C px 103 -4.573019 4 C py
201 -4.563565 8 C pz 314 4.030102 13 H s
285 -3.383946 11 N s 324 -3.148710 14 H s
Vector 95 Occ=0.000000D+00 E= 3.217765D-01
MO Center= -8.4D-01, -2.3D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.185399 8 C s 101 14.148256 4 C s
159 -12.267365 6 C s 160 9.759580 6 C px
130 -8.795745 5 C s 161 6.304995 6 C py
285 -6.278507 11 N s 256 -5.447531 10 O s
103 4.231771 4 C py 303 -3.220564 12 H s
Vector 96 Occ=0.000000D+00 E= 3.328356D-01
MO Center= -1.3D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.694460 4 C s 159 -10.137246 6 C s
178 6.899547 7 H s 162 -5.401668 6 C pz
198 4.965800 8 C s 102 4.258503 4 C px
160 4.215253 6 C px 46 -4.046240 2 C pz
285 -3.916088 11 N s 334 -3.338793 15 H s
Vector 97 Occ=0.000000D+00 E= 3.410066D-01
MO Center= -4.4D-01, 5.6D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.631697 11 N s 43 15.437412 2 C s
130 -10.078264 5 C s 160 -9.258075 6 C px
131 7.122997 5 C px 159 -6.727651 6 C s
303 5.710114 12 H s 104 -4.927399 4 C pz
102 4.842645 4 C px 14 -4.537607 1 O s
Vector 98 Occ=0.000000D+00 E= 3.549798D-01
MO Center= -3.7D-01, 7.4D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.185338 2 C s 130 -6.909886 5 C s
72 -6.351909 3 O s 101 -5.002038 4 C s
159 -4.493623 6 C s 131 4.204805 5 C px
324 4.075096 14 H s 102 4.025822 4 C px
103 3.841034 4 C py 162 3.805379 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.617737D-01
MO Center= -4.3D-02, 2.9D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.915344 5 C s 43 -23.398205 2 C s
159 22.605817 6 C s 198 -21.919485 8 C s
101 17.598333 4 C s 178 -7.391559 7 H s
46 7.140260 2 C pz 132 -6.937714 5 C py
161 -6.739114 6 C py 177 -6.378634 7 H s
Vector 100 Occ=0.000000D+00 E= 3.671057D-01
MO Center= 1.5D-01, -3.1D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.012816 4 C s 159 -12.480095 6 C s
198 -10.512858 8 C s 285 7.782842 11 N s
256 7.682373 10 O s 43 -7.522038 2 C s
131 7.082533 5 C px 102 6.229247 4 C px
132 -5.118698 5 C py 162 4.670520 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.815166D-01
MO Center= -7.2D-01, 6.8D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.901004 5 C s 159 10.802538 6 C s
198 -10.736416 8 C s 43 9.318817 2 C s
161 -7.986222 6 C py 162 -7.492002 6 C pz
14 -7.123380 1 O s 103 -6.787456 4 C py
132 6.071018 5 C py 133 5.161954 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.860101D-01
MO Center= 2.3D-01, -6.9D-01, -7.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.653304 4 C s 159 -21.028874 6 C s
198 -16.807782 8 C s 256 15.043474 10 O s
285 12.364649 11 N s 131 10.966606 5 C px
102 8.784453 4 C px 130 -8.024293 5 C s
162 7.559168 6 C pz 353 -7.595674 17 H s
Vector 103 Occ=0.000000D+00 E= 3.926051D-01
MO Center= -1.2D-01, -3.2D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.740835 4 C s 43 -17.025809 2 C s
159 -12.205476 6 C s 198 -10.187843 8 C s
14 8.293536 1 O s 303 -6.397615 12 H s
131 6.351174 5 C px 39 -6.149551 2 C s
285 6.062132 11 N s 133 6.007486 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.958100D-01
MO Center= -5.8D-01, 2.4D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.874239 4 C s 159 -23.429474 6 C s
131 13.765831 5 C px 285 13.701186 11 N s
102 12.161111 4 C px 14 -10.726413 1 O s
198 -10.583176 8 C s 130 -9.908891 5 C s
43 9.384675 2 C s 132 -6.875517 5 C py
Vector 105 Occ=0.000000D+00 E= 4.148263D-01
MO Center= -1.9D-02, -4.2D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.167783 2 C s 285 -13.559111 11 N s
101 -12.123422 4 C s 14 -10.197531 1 O s
160 8.516944 6 C px 256 5.881344 10 O s
199 -5.691016 8 C px 303 5.651886 12 H s
46 -4.351521 2 C pz 104 -4.068162 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.293738D-01
MO Center= -2.8D-01, 3.0D-01, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.039678 2 C s 130 -9.213111 5 C s
159 -8.572612 6 C s 103 7.819961 4 C py
39 6.156279 2 C s 131 5.944575 5 C px
314 -5.564814 13 H s 227 5.283432 9 O s
162 4.964723 6 C pz 14 -4.664541 1 O s
Vector 107 Occ=0.000000D+00 E= 4.401649D-01
MO Center= -1.0D-01, 3.6D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.656182 8 C s 159 24.117978 6 C s
101 -20.711271 4 C s 130 17.974751 5 C s
97 -9.815276 4 C s 131 -8.072719 5 C px
200 -6.270583 8 C py 161 -5.282235 6 C py
227 5.039123 9 O s 39 4.006070 2 C s
Vector 108 Occ=0.000000D+00 E= 4.487153D-01
MO Center= 4.8D-01, 2.6D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.872703 8 C s 101 -7.469913 4 C s
132 7.291029 5 C py 126 6.248842 5 C s
194 6.152532 8 C s 285 -6.057526 11 N s
227 -5.951331 9 O s 200 5.832136 8 C py
161 5.503802 6 C py 256 -5.481135 10 O s
Vector 109 Occ=0.000000D+00 E= 4.557270D-01
MO Center= -4.5D-01, 6.4D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.357076 6 C s 101 -7.178901 4 C s
72 7.084309 3 O s 43 -6.224207 2 C s
155 6.072497 6 C s 39 -4.747269 2 C s
103 4.578345 4 C py 162 4.570575 6 C pz
130 4.206842 5 C s 133 -3.764661 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.696882D-01
MO Center= -7.4D-02, 8.8D-01, -4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.507736 6 C s 43 7.356804 2 C s
194 -6.330147 8 C s 133 -4.886148 5 C pz
39 4.664698 2 C s 227 4.095715 9 O s
14 -4.070909 1 O s 72 -3.979084 3 O s
162 3.881428 6 C pz 103 -3.843344 4 C py
Vector 111 Occ=0.000000D+00 E= 4.786880D-01
MO Center= -7.4D-01, 2.6D-01, -3.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.393572 2 C s 198 10.576193 8 C s
227 -7.820854 9 O s 14 -7.604858 1 O s
39 7.561953 2 C s 159 -6.555587 6 C s
155 6.223823 6 C s 97 6.129774 4 C s
130 -5.259528 5 C s 72 -4.671095 3 O s
Vector 112 Occ=0.000000D+00 E= 4.822173D-01
MO Center= 2.4D-01, 1.6D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.957124 4 C s 43 -14.073599 2 C s
159 -9.213409 6 C s 133 7.709098 5 C pz
161 -5.392398 6 C py 344 5.103564 16 H s
198 -5.019518 8 C s 126 -4.926510 5 C s
39 -4.731397 2 C s 103 -4.726969 4 C py
Vector 113 Occ=0.000000D+00 E= 4.995768D-01
MO Center= 1.2D-03, -9.6D-02, -4.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.374975 8 C s 130 -14.179232 5 C s
159 -11.987086 6 C s 227 -8.460517 9 O s
194 8.281447 8 C s 161 8.072254 6 C py
43 6.176800 2 C s 200 5.579654 8 C py
285 5.200384 11 N s 256 -4.965064 10 O s
Vector 114 Occ=0.000000D+00 E= 5.210985D-01
MO Center= 1.8D+00, 1.5D-01, -2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.900846 2 C s 126 8.882147 5 C s
194 6.938419 8 C s 155 -6.548372 6 C s
373 -5.122905 19 H s 256 -4.985119 10 O s
14 -3.791541 1 O s 130 -3.809288 5 C s
198 3.696006 8 C s 39 3.474505 2 C s
center of mass
--------------
x = -0.13369174 y = -0.01740270 z = 0.08209342
moments of inertia (a.u.)
------------------
1490.648541791751 549.388899900227 440.958150854046
549.388899900227 1571.638234925486 -311.264661866137
440.958150854046 -311.264661866137 2270.663357611155
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.258262 3.170819 3.170819 -4.083376
1 0 1 0 0.144756 -0.851238 -0.851238 1.847232
1 0 0 1 -1.058536 -1.823659 -1.823659 2.588783
2 2 0 0 -41.126464 -343.168784 -343.168784 645.211105
2 1 1 0 4.296043 141.364395 141.364395 -278.432747
2 1 0 1 5.905090 114.561630 114.561630 -223.218170
2 0 2 0 -54.495701 -312.435478 -312.435478 570.375256
2 0 1 1 -6.603305 -77.192722 -77.192722 147.782138
2 0 0 2 -46.907090 -131.780687 -131.780687 216.654284
Line search:
step= 1.00 grad=-1.0D-06 hess= 2.0D-06 energy= -551.835182 mode=accept
new step= 1.00 predicted energy= -551.835182
--------
Step 25
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.79336995 0.12610221 1.46039624
2 C 6.0000 -1.61165085 1.26378793 0.76914629
3 O 8.0000 -1.81995894 2.33769523 1.27177871
4 C 6.0000 -1.10524702 1.10877422 -0.66138022
5 C 6.0000 0.42901519 1.03822180 -0.74802345
6 C 6.0000 1.12101404 -0.10071835 0.03054037
7 H 1.0000 0.91110465 0.02078957 1.09424979
8 C 6.0000 0.54736445 -1.47061970 -0.36857059
9 O 8.0000 -0.56767248 -1.83356707 -0.05933302
10 O 8.0000 1.35996882 -2.22430928 -1.09545118
11 N 7.0000 2.56745987 -0.09282511 -0.24191893
12 H 1.0000 -1.51232303 -0.65199026 0.93320404
13 H 1.0000 -1.43257911 1.99088642 -1.20684263
14 H 1.0000 -1.55396190 0.23425289 -1.12984328
15 H 1.0000 0.84418184 1.97648106 -0.37521617
16 H 1.0000 0.71175818 0.95688318 -1.80045855
17 H 1.0000 2.19993159 -1.71108500 -1.15294176
18 H 1.0000 3.11241057 -0.25727142 0.59393245
19 H 1.0000 2.87171382 0.78429809 -0.64212681
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.6936833656
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.0833761462 1.8472315134 2.5887826685
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14699E-06
Largest S eigenvalue : 6.14699E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1737.7
Time prior to 1st pass: 1737.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351824139 -1.12D+03 3.37D-07 5.95D-09 1743.3
d= 0,ls=0.0,diis 2 -551.8351824135 4.07D-10 3.98D-07 1.07D-08 1748.9
Total DFT energy = -551.835182413540
One electron energy = -1881.036187723639
Coulomb energy = 832.382310425910
Exchange-Corr. energy = -71.874988481366
Nuclear repulsion energy = 568.693683365555
Numeric. integr. density = 78.000041331281
Total iterative time = 11.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020414D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452873 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138633D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408742 10 O s 252 0.252384 10 O s
219 0.248520 9 O s 190 0.226924 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099572D+00
MO Center= -1.7D+00, 8.3D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.402086 1 O s 64 0.259639 3 O s
10 0.245262 1 O s 35 0.229942 2 C s
68 0.155927 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056500D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.414130 9 O s 248 -0.305059 10 O s
223 0.300284 9 O s 252 -0.194279 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018571D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.403391 3 O s 6 -0.329914 1 O s
68 0.278771 3 O s 10 -0.210113 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484820D-01
MO Center= 2.2D+00, -1.6D-02, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433142 11 N s 151 0.224636 6 C s
281 0.223239 11 N s 273 -0.150541 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253196D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.314026 5 C s 93 0.263942 4 C s
277 -0.175423 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434616D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294955 6 C s 93 -0.264050 4 C s
277 -0.163330 11 N s 190 0.155464 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735530D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297784 5 C s 190 -0.188622 8 C s
93 -0.175142 4 C s 35 -0.157146 2 C s
Vector 19 Occ=2.000000D+00 E=-6.367159D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.267999 10 O px 190 -0.197952 8 C s
245 0.183309 10 O px 253 0.175674 10 O px
Vector 20 Occ=2.000000D+00 E=-6.113204D-01
MO Center= -1.3D+00, 1.9D-01, 8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288393 1 O py 35 0.241371 2 C s
4 0.197123 1 O py 12 0.184147 1 O py
Vector 21 Occ=2.000000D+00 E=-5.654945D-01
MO Center= 8.4D-01, -2.2D-01, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157309 8 C s
Vector 22 Occ=2.000000D+00 E=-5.520136D-01
MO Center= 1.4D+00, 1.5D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168480 11 N pz 362 0.167075 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287937D-01
MO Center= 1.1D+00, -1.7D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205436 11 N px 152 0.188696 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128210D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172476 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998484D-01
MO Center= 1.2D-01, -4.2D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.186017 9 O px
Vector 26 Occ=2.000000D+00 E=-4.782258D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192303 8 C px 223 0.183524 9 O s
220 -0.170958 9 O px 251 0.156229 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629730D-01
MO Center= -4.5D-01, -1.1D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.243883 4 C s 159 -0.184423 6 C s
9 -0.154124 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.571931D-01
MO Center= -8.1D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.162542 3 O s 36 0.160013 2 C px
Vector 29 Occ=2.000000D+00 E=-4.464840D-01
MO Center= -5.9D-01, 9.1D-01, 2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.182976 3 O s 66 0.169649 3 O py
250 0.150884 10 O py
Vector 30 Occ=2.000000D+00 E=-4.231202D-01
MO Center= -5.0D-02, -1.1D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145528 5 C pz 251 0.132624 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.084843D-01
MO Center= -2.3D-01, 5.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.217381 6 C s 198 -0.204368 8 C s
130 0.200648 5 C s 250 0.175160 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977087D-01
MO Center= -1.0D-01, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.168485 8 C s
Vector 33 Occ=2.000000D+00 E=-3.877385D-01
MO Center= -1.0D-01, 4.8D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188154 5 C px 94 0.174713 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641567D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244205 1 O pz 13 0.195241 1 O pz
5 0.169322 1 O pz 10 0.164898 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513228D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.327153 4 C s 159 -0.303640 6 C s
222 -0.263357 9 O pz 251 0.247911 10 O pz
226 -0.232865 9 O pz 255 0.227271 10 O pz
130 -0.191436 5 C s 218 -0.179901 9 O pz
247 0.169020 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351916D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.195892 11 N py 280 0.196023 11 N pz
283 0.193820 11 N py 221 0.191047 9 O py
284 0.185082 11 N pz 225 0.178421 9 O py
281 -0.159098 11 N s
Vector 37 Occ=2.000000D+00 E=-3.198142D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.281233 3 O px 7 0.264573 1 O px
11 0.254125 1 O px 69 -0.243206 3 O px
61 -0.192284 3 O px 3 0.181455 1 O px
Vector 38 Occ=2.000000D+00 E=-2.986424D-01
MO Center= 6.2D-01, -8.4D-01, -9.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.254003 9 O py 225 0.241232 9 O py
217 0.176359 9 O py 279 -0.164515 11 N py
283 -0.158074 11 N py
Vector 39 Occ=2.000000D+00 E=-2.759323D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.440129 4 C s 67 -0.346551 3 O pz
71 -0.315508 3 O pz 159 -0.255864 6 C s
63 -0.239994 3 O pz 43 -0.191432 2 C s
Vector 40 Occ=0.000000D+00 E=-3.803820D-02
MO Center= 2.3D+00, 2.2D-01, -2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.386042 6 C s 130 1.174447 5 C s
43 1.112884 2 C s 364 -0.760448 18 H s
160 0.694200 6 C px 334 -0.631594 15 H s
178 -0.600211 7 H s 374 -0.588742 19 H s
155 0.486728 6 C s 281 0.460969 11 N s
Vector 41 Occ=0.000000D+00 E=-3.248269D-02
MO Center= 1.2D+00, -9.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.611580 6 C s 374 -0.536768 19 H s
364 -0.505028 18 H s 130 0.479898 5 C s
160 0.402131 6 C px 162 -0.372552 6 C pz
197 -0.374323 8 C pz 178 0.367880 7 H s
281 0.367912 11 N s 344 -0.336688 16 H s
Vector 42 Occ=0.000000D+00 E=-1.457830D-02
MO Center= 1.4D-01, 9.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.861456 4 C s 344 -1.635815 16 H s
198 1.271101 8 C s 314 -1.104891 13 H s
159 -1.013824 6 C s 178 0.841188 7 H s
364 0.806284 18 H s 133 -0.769470 5 C pz
161 0.546774 6 C py 162 -0.433066 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.560573D-04
MO Center= 1.4D+00, 4.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.261230 8 C s 374 1.670278 19 H s
178 -1.577769 7 H s 130 -1.223975 5 C s
334 1.122244 15 H s 324 -1.086075 14 H s
162 0.956133 6 C pz 161 0.919350 6 C py
133 -0.870363 5 C pz 200 0.771528 8 C py
Vector 44 Occ=0.000000D+00 E= 6.107793D-03
MO Center= -1.1D+00, 1.4D+00, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.767124 4 C s 198 2.006255 8 C s
178 -1.525307 7 H s 314 -1.504475 13 H s
43 1.221868 2 C s 131 1.215317 5 C px
334 -1.069220 15 H s 159 -1.008973 6 C s
162 0.897747 6 C pz 103 0.765263 4 C py
Vector 45 Occ=0.000000D+00 E= 6.701767D-03
MO Center= 1.6D+00, -3.5D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.442363 8 C s 354 -1.933414 17 H s
159 -1.864893 6 C s 130 -1.808170 5 C s
344 -1.303420 16 H s 161 1.196224 6 C py
178 1.104872 7 H s 334 1.023068 15 H s
199 0.952513 8 C px 314 0.912804 13 H s
Vector 46 Occ=0.000000D+00 E= 2.718029D-02
MO Center= 1.1D+00, 4.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.405139 4 C s 159 -3.503444 6 C s
160 2.559728 6 C px 364 -2.226635 18 H s
178 2.123267 7 H s 314 -1.854979 13 H s
334 1.775450 15 H s 132 -1.644307 5 C py
43 -1.569506 2 C s 131 1.254783 5 C px
Vector 47 Occ=0.000000D+00 E= 3.213875D-02
MO Center= -3.5D-01, 3.6D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.750648 6 C s 101 6.447018 4 C s
130 -4.238623 5 C s 324 -3.642806 14 H s
344 2.961032 16 H s 103 -2.837332 4 C py
314 2.821098 13 H s 198 2.788227 8 C s
374 -2.213005 19 H s 131 1.860298 5 C px
Vector 48 Occ=0.000000D+00 E= 3.390643D-02
MO Center= 8.9D-01, 4.0D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.072615 16 H s 198 3.831243 8 C s
314 -3.119240 13 H s 334 -2.723815 15 H s
130 -2.592247 5 C s 43 2.381737 2 C s
133 2.322398 5 C pz 178 2.322603 7 H s
101 -2.218001 4 C s 354 -2.214281 17 H s
Vector 49 Occ=0.000000D+00 E= 4.391361D-02
MO Center= 2.5D-01, -4.9D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.035848 2 C s 101 -5.939725 4 C s
198 5.855121 8 C s 130 -4.508967 5 C s
334 3.897319 15 H s 324 3.331601 14 H s
161 3.195062 6 C py 103 2.791186 4 C py
314 -2.427547 13 H s 304 -2.326495 12 H s
Vector 50 Occ=0.000000D+00 E= 5.243156D-02
MO Center= 2.4D-01, -8.1D-02, -1.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.872040 5 C px 43 3.733396 2 C s
334 3.569459 15 H s 178 -3.473801 7 H s
132 -3.178827 5 C py 324 3.037405 14 H s
162 2.704551 6 C pz 103 2.631956 4 C py
102 2.465072 4 C px 160 -2.296316 6 C px
Vector 51 Occ=0.000000D+00 E= 6.099437D-02
MO Center= 4.2D-01, 5.7D-01, 2.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.261224 2 C s 285 -4.444466 11 N s
160 3.531253 6 C px 101 -3.418485 4 C s
159 3.244314 6 C s 314 2.903206 13 H s
344 -2.726666 16 H s 364 -2.730146 18 H s
130 2.526643 5 C s 131 2.458205 5 C px
Vector 52 Occ=0.000000D+00 E= 7.360231D-02
MO Center= 9.6D-01, 2.1D-01, 8.0D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.677727 11 N s 178 4.787235 7 H s
101 -4.689951 4 C s 160 -4.248457 6 C px
130 -3.154900 5 C s 374 3.064156 19 H s
131 -2.891608 5 C px 162 -2.403673 6 C pz
198 -2.201347 8 C s 200 -1.713157 8 C py
Vector 53 Occ=0.000000D+00 E= 8.258025D-02
MO Center= -8.9D-01, 6.2D-01, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.211002 4 C s 43 -10.107493 2 C s
45 3.194096 2 C py 104 2.987676 4 C pz
46 2.836137 2 C pz 159 -2.785786 6 C s
103 -2.735475 4 C py 200 -2.697403 8 C py
324 -2.605024 14 H s 160 -2.569827 6 C px
Vector 54 Occ=0.000000D+00 E= 8.508962D-02
MO Center= 1.7D-01, -3.0D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.894581 4 C s 159 -8.141808 6 C s
160 -5.686887 6 C px 43 -4.445247 2 C s
131 3.716588 5 C px 285 3.517494 11 N s
324 3.417625 14 H s 130 -3.393135 5 C s
314 -3.027832 13 H s 178 2.166304 7 H s
Vector 55 Occ=0.000000D+00 E= 8.782019D-02
MO Center= 7.5D-02, 4.4D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.687526 8 C s 43 6.201231 2 C s
161 5.139052 6 C py 104 -4.860421 4 C pz
130 -3.809482 5 C s 324 -2.613408 14 H s
101 -2.553833 4 C s 199 2.339555 8 C px
159 -2.189823 6 C s 200 1.992376 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247383D-02
MO Center= 3.7D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.418089 8 C s 159 -7.304164 6 C s
130 -6.671610 5 C s 200 4.471707 8 C py
43 4.383823 2 C s 101 3.688317 4 C s
102 2.047628 4 C px 201 1.827169 8 C pz
160 1.736920 6 C px 227 -1.618093 9 O s
Vector 57 Occ=0.000000D+00 E= 9.852591D-02
MO Center= -3.9D-01, 6.9D-01, 6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.067055 8 C s 43 8.681233 2 C s
101 -8.265973 4 C s 130 -5.315631 5 C s
161 5.164524 6 C py 46 -3.664461 2 C pz
200 2.575714 8 C py 314 -2.294790 13 H s
131 -2.175727 5 C px 104 -1.851525 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.025318D-01
MO Center= 1.2D-01, 1.3D+00, -6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.513085 4 C s 131 5.431194 5 C px
334 -4.563364 15 H s 159 -4.260858 6 C s
43 3.909948 2 C s 344 -3.844744 16 H s
198 3.820452 8 C s 314 -2.721235 13 H s
103 2.418513 4 C py 178 1.947527 7 H s
Vector 59 Occ=0.000000D+00 E= 1.057120D-01
MO Center= 1.5D-01, -4.8D-01, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.802627 4 C s 159 -14.850908 6 C s
198 12.543734 8 C s 130 -10.566564 5 C s
162 7.492567 6 C pz 160 -6.141014 6 C px
285 5.252376 11 N s 131 5.142634 5 C px
43 -4.710480 2 C s 178 -4.581955 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102890D-01
MO Center= 8.5D-01, 4.8D-02, 9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.268536 6 C s 101 -12.197978 4 C s
130 9.541376 5 C s 43 8.933531 2 C s
178 -7.673940 7 H s 198 -5.086260 8 C s
162 3.970271 6 C pz 131 -3.408869 5 C px
102 -2.615682 4 C px 200 -2.386879 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178730D-01
MO Center= 6.5D-01, -7.3D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.961230 8 C s 43 -10.937515 2 C s
161 7.667746 6 C py 159 -6.495363 6 C s
101 6.120367 4 C s 104 5.687742 4 C pz
130 -5.347727 5 C s 131 -5.360499 5 C px
133 -4.776031 5 C pz 178 4.292107 7 H s
Vector 62 Occ=0.000000D+00 E= 1.285828D-01
MO Center= -2.6D-01, 1.2D+00, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.699624 4 C s 178 -7.471177 7 H s
162 6.620150 6 C pz 334 6.433932 15 H s
132 -5.994515 5 C py 133 -5.086769 5 C pz
344 -4.965701 16 H s 198 -4.092196 8 C s
131 4.064683 5 C px 44 2.957830 2 C px
Vector 63 Occ=0.000000D+00 E= 1.303050D-01
MO Center= 8.9D-02, 5.2D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.478352 8 C s 159 -16.454195 6 C s
130 -14.820290 5 C s 101 9.161889 4 C s
161 7.799953 6 C py 103 -6.175929 4 C py
200 5.867039 8 C py 314 5.853034 13 H s
334 -5.481565 15 H s 132 4.926260 5 C py
Vector 64 Occ=0.000000D+00 E= 1.337486D-01
MO Center= 3.1D-01, 3.3D-01, 3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.921826 6 C s 43 -7.843353 2 C s
131 -7.746972 5 C px 102 -6.496357 4 C px
130 6.215750 5 C s 285 -5.808998 11 N s
101 -5.732458 4 C s 160 5.693115 6 C px
46 5.266324 2 C pz 103 4.568981 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376617D-01
MO Center= 6.0D-01, 2.8D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.184795 4 C s 162 5.186853 6 C pz
344 -4.142815 16 H s 160 3.946290 6 C px
324 -3.831606 14 H s 178 -3.570668 7 H s
133 -3.429828 5 C pz 354 3.104996 17 H s
45 3.027795 2 C py 199 -2.968067 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415770D-01
MO Center= -7.5D-01, 3.4D-02, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.425934 8 C s 324 10.651382 14 H s
161 9.520612 6 C py 133 -6.813396 5 C pz
130 -6.217400 5 C s 199 5.209147 8 C px
43 -5.090656 2 C s 344 -4.922708 16 H s
103 4.866212 4 C py 178 -4.793244 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442318D-01
MO Center= 2.4D-01, 6.8D-01, -9.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.946865 4 C s 159 -15.628786 6 C s
130 -10.675022 5 C s 198 10.116120 8 C s
160 4.637685 6 C px 344 4.311764 16 H s
314 -4.114698 13 H s 102 2.559381 4 C px
199 2.427656 8 C px 162 2.194707 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486767D-01
MO Center= 3.5D-01, -5.5D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.674672 4 C s 43 -22.161503 2 C s
46 6.745061 2 C pz 104 6.391613 4 C pz
159 -6.252405 6 C s 130 4.662910 5 C s
314 3.581161 13 H s 324 -3.149892 14 H s
44 -3.007594 2 C px 133 3.018958 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.515822D-01
MO Center= 9.4D-01, -8.2D-03, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.958482 5 C s 198 -10.523256 8 C s
159 8.433731 6 C s 43 -8.299621 2 C s
285 -5.022951 11 N s 160 4.135908 6 C px
101 3.499357 4 C s 131 -3.358315 5 C px
200 -2.981628 8 C py 161 -2.934567 6 C py
Vector 70 Occ=0.000000D+00 E= 1.577882D-01
MO Center= -3.1D-01, 6.3D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.173883 2 C s 130 -8.260437 5 C s
132 -7.764875 5 C py 102 7.524767 4 C px
334 7.529628 15 H s 304 -5.864875 12 H s
159 -5.581025 6 C s 45 -5.484602 2 C py
324 5.138015 14 H s 101 -4.875730 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594876D-01
MO Center= 6.3D-02, 6.6D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.597549 2 C s 198 -14.475361 8 C s
161 -9.492466 6 C py 102 8.290419 4 C px
103 -6.726193 4 C py 314 6.212329 13 H s
133 5.851785 5 C pz 46 -5.174968 2 C pz
104 -4.638438 4 C pz 160 4.318339 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758788D-01
MO Center= 1.8D+00, 1.5D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.298391 4 C s 43 6.157481 2 C s
178 -5.816849 7 H s 159 4.694605 6 C s
364 4.085029 18 H s 288 -3.838260 11 N pz
162 3.300170 6 C pz 104 -3.245538 4 C pz
314 -2.915851 13 H s 131 -2.786075 5 C px
Vector 73 Occ=0.000000D+00 E= 1.817096D-01
MO Center= 8.8D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.665820 6 C s 130 17.114046 5 C s
43 -15.081155 2 C s 198 -14.422318 8 C s
101 -11.060123 4 C s 131 -10.089946 5 C px
102 -8.471997 4 C px 178 -4.921355 7 H s
104 4.825158 4 C pz 46 3.857514 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913017D-01
MO Center= 7.2D-02, 4.0D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.936463 4 C s 159 -28.656307 6 C s
131 18.007511 5 C px 43 -14.180729 2 C s
132 -11.360092 5 C py 102 11.230442 4 C px
285 10.230858 11 N s 130 -9.652260 5 C s
162 9.184944 6 C pz 198 -6.890647 8 C s
Vector 75 Occ=0.000000D+00 E= 1.986019D-01
MO Center= -3.1D-01, 2.7D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.692667 4 C s 159 -19.853460 6 C s
198 18.139221 8 C s 130 -11.270590 5 C s
131 8.412710 5 C px 43 -7.162018 2 C s
162 6.475601 6 C pz 104 5.660595 4 C pz
178 -5.258411 7 H s 102 4.767624 4 C px
Vector 76 Occ=0.000000D+00 E= 2.054225D-01
MO Center= 1.9D-01, -1.5D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.492460 4 C s 43 -18.315362 2 C s
198 -16.707846 8 C s 161 -12.350261 6 C py
130 9.103924 5 C s 131 9.135709 5 C px
162 6.726355 6 C pz 133 5.713516 5 C pz
132 -4.892939 5 C py 159 -4.883890 6 C s
Vector 77 Occ=0.000000D+00 E= 2.096937D-01
MO Center= 1.1D+00, -7.0D-02, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.287640 8 C s 101 10.844225 4 C s
43 -7.507775 2 C s 162 7.435660 6 C pz
161 6.780149 6 C py 159 -6.731331 6 C s
285 -6.331815 11 N s 178 -5.956121 7 H s
199 5.373796 8 C px 160 4.597844 6 C px
Vector 78 Occ=0.000000D+00 E= 2.159321D-01
MO Center= -7.8D-02, 4.5D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.104614 4 C s 43 -17.130157 2 C s
198 -10.374302 8 C s 104 9.814591 4 C pz
132 -8.565204 5 C py 133 -8.172211 5 C pz
130 5.706190 5 C s 334 5.596062 15 H s
344 -4.904222 16 H s 200 -4.067055 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242938D-01
MO Center= 1.2D-01, 4.1D-01, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.553542 8 C s 159 -15.590166 6 C s
130 -13.347677 5 C s 161 12.823608 6 C py
101 12.474403 4 C s 285 -6.063495 11 N s
200 5.994430 8 C py 103 5.437897 4 C py
43 -4.537186 2 C s 160 4.065860 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289987D-01
MO Center= -3.7D-01, -6.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.285073 4 C s 159 -8.824454 6 C s
198 -7.511507 8 C s 161 -7.397959 6 C py
131 7.137836 5 C px 133 6.034760 5 C pz
102 5.291162 4 C px 178 4.699915 7 H s
162 -4.317179 6 C pz 194 3.458198 8 C s
Vector 81 Occ=0.000000D+00 E= 2.374118D-01
MO Center= 7.0D-01, -1.6D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.813733 6 C s 43 11.976656 2 C s
198 -11.641808 8 C s 101 -11.245884 4 C s
130 9.619661 5 C s 161 -6.463358 6 C py
103 4.364845 4 C py 126 -4.348377 5 C s
104 -4.299159 4 C pz 285 -3.782623 11 N s
Vector 82 Occ=0.000000D+00 E= 2.414182D-01
MO Center= -3.7D-01, 1.0D+00, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.520274 2 C s 130 -19.642212 5 C s
159 -15.620165 6 C s 131 12.991296 5 C px
102 11.337887 4 C px 104 -9.904183 4 C pz
46 -9.131236 2 C pz 198 9.049988 8 C s
101 -6.324671 4 C s 44 5.847809 2 C px
Vector 83 Occ=0.000000D+00 E= 2.504749D-01
MO Center= 4.4D-01, -2.8D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.572648 6 C s 101 -15.308088 4 C s
130 11.013347 5 C s 285 -10.652645 11 N s
132 -6.478507 5 C py 103 6.441536 4 C py
198 -6.155267 8 C s 43 6.069836 2 C s
178 -5.862918 7 H s 160 5.801199 6 C px
Vector 84 Occ=0.000000D+00 E= 2.620426D-01
MO Center= 1.4D-01, -3.5D-02, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.856117 8 C s 43 -9.353247 2 C s
101 7.970577 4 C s 162 6.839232 6 C pz
178 -6.645485 7 H s 104 5.734150 4 C pz
161 4.896326 6 C py 155 4.529624 6 C s
159 -3.937820 6 C s 126 -3.781851 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710302D-01
MO Center= -3.3D-02, -1.0D+00, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -29.017095 8 C s 159 26.835198 6 C s
101 -24.122947 4 C s 130 20.769766 5 C s
200 -8.307841 8 C py 285 -7.498380 11 N s
43 6.003546 2 C s 126 5.508627 5 C s
161 -5.198673 6 C py 227 4.326768 9 O s
Vector 86 Occ=0.000000D+00 E= 2.732090D-01
MO Center= -6.3D-01, -1.7D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.374879 4 C s 159 -18.875480 6 C s
43 -15.428216 2 C s 131 7.774568 5 C px
132 -7.393999 5 C py 103 7.006295 4 C py
130 -7.015325 5 C s 104 6.293375 4 C pz
285 6.177822 11 N s 324 5.575456 14 H s
Vector 87 Occ=0.000000D+00 E= 2.783220D-01
MO Center= 4.5D-01, -4.5D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.967692 4 C s 159 -18.363060 6 C s
43 -16.924771 2 C s 285 16.222915 11 N s
198 15.929540 8 C s 160 -14.237525 6 C px
130 -12.807643 5 C s 162 12.233096 6 C pz
199 8.773704 8 C px 161 6.821032 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831239D-01
MO Center= 4.6D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.171532 4 C s 159 -19.457909 6 C s
198 13.557830 8 C s 130 -11.066247 5 C s
43 -8.038871 2 C s 162 7.245264 6 C pz
200 6.340911 8 C py 131 5.816730 5 C px
161 5.631703 6 C py 132 -4.119245 5 C py
Vector 89 Occ=0.000000D+00 E= 2.866620D-01
MO Center= -5.3D-02, 1.6D-01, 6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.861623 8 C s 130 -8.223050 5 C s
159 -7.782125 6 C s 161 5.998613 6 C py
103 -5.833821 4 C py 43 4.964918 2 C s
131 -4.259519 5 C px 126 -4.220059 5 C s
133 -3.654545 5 C pz 285 3.564701 11 N s
Vector 90 Occ=0.000000D+00 E= 2.913022D-01
MO Center= -1.2D+00, 1.4D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.999125 4 C s 159 -16.570259 6 C s
198 15.522330 8 C s 130 -11.446852 5 C s
43 -11.352471 2 C s 160 6.599631 6 C px
161 5.752401 6 C py 200 4.469387 8 C py
303 3.578583 12 H s 16 3.264504 1 O py
Vector 91 Occ=0.000000D+00 E= 2.983137D-01
MO Center= -1.3D-01, -1.2D+00, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.797392 4 C s 159 -8.495971 6 C s
285 7.401770 11 N s 162 7.077345 6 C pz
130 -5.776045 5 C s 303 -3.731841 12 H s
43 -3.323207 2 C s 14 3.251269 1 O s
201 -3.253461 8 C pz 199 -3.234227 8 C px
Vector 92 Occ=0.000000D+00 E= 3.041812D-01
MO Center= -9.7D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.116334 4 C s 43 -29.570573 2 C s
159 -20.205676 6 C s 198 9.670202 8 C s
104 8.400251 4 C pz 46 6.990099 2 C pz
103 -6.240181 4 C py 162 6.029132 6 C pz
324 -5.121117 14 H s 45 4.894410 2 C py
Vector 93 Occ=0.000000D+00 E= 3.140984D-01
MO Center= -5.1D-01, 1.9D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.165462 8 C s 101 13.621794 4 C s
43 -12.063342 2 C s 159 -10.325138 6 C s
160 -9.483155 6 C px 161 8.208658 6 C py
162 7.376062 6 C pz 130 -6.931878 5 C s
103 5.384414 4 C py 39 4.715765 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165918D-01
MO Center= -8.0D-01, -4.2D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.829791 4 C s 159 -9.394763 6 C s
162 7.777113 6 C pz 102 6.828594 4 C px
131 5.875244 5 C px 103 -4.572529 4 C py
201 -4.563735 8 C pz 314 4.029749 13 H s
285 -3.383097 11 N s 324 -3.148668 14 H s
Vector 95 Occ=0.000000D+00 E= 3.217765D-01
MO Center= -8.4D-01, -2.3D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.184949 8 C s 101 14.148984 4 C s
159 -12.267582 6 C s 160 9.759969 6 C px
130 -8.795565 5 C s 161 6.304690 6 C py
285 -6.278922 11 N s 256 -5.447469 10 O s
103 4.231397 4 C py 303 -3.220554 12 H s
Vector 96 Occ=0.000000D+00 E= 3.328357D-01
MO Center= -1.3D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.693898 4 C s 159 -10.137174 6 C s
178 6.899521 7 H s 162 -5.401599 6 C pz
198 4.965606 8 C s 102 4.258605 4 C px
160 4.214781 6 C px 46 -4.046473 2 C pz
285 -3.915536 11 N s 334 -3.338734 15 H s
Vector 97 Occ=0.000000D+00 E= 3.410062D-01
MO Center= -4.4D-01, 5.6D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.631708 11 N s 43 15.437591 2 C s
130 -10.078227 5 C s 160 -9.258107 6 C px
131 7.122961 5 C px 159 -6.727380 6 C s
303 5.710115 12 H s 104 -4.927505 4 C pz
102 4.842562 4 C px 14 -4.537532 1 O s
Vector 98 Occ=0.000000D+00 E= 3.549798D-01
MO Center= -3.7D-01, 7.4D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.185387 2 C s 130 -6.909980 5 C s
72 -6.351891 3 O s 101 -5.002165 4 C s
159 -4.493719 6 C s 131 4.204662 5 C px
324 4.075070 14 H s 102 4.025788 4 C px
103 3.840979 4 C py 162 3.805250 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.617734D-01
MO Center= -4.3D-02, 2.9D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.915245 5 C s 43 -23.398355 2 C s
159 22.605652 6 C s 198 -21.919437 8 C s
101 17.598567 4 C s 178 -7.391612 7 H s
46 7.140291 2 C pz 132 -6.937830 5 C py
161 -6.739093 6 C py 177 -6.378655 7 H s
Vector 100 Occ=0.000000D+00 E= 3.671057D-01
MO Center= 1.5D-01, -3.1D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.012129 4 C s 159 -12.480269 6 C s
198 -10.512651 8 C s 285 7.782813 11 N s
256 7.682205 10 O s 43 -7.521079 2 C s
131 7.082546 5 C px 102 6.229383 4 C px
132 -5.118460 5 C py 162 4.670280 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.815165D-01
MO Center= -7.2D-01, 6.8D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.901438 5 C s 159 10.803018 6 C s
198 -10.736420 8 C s 43 9.318459 2 C s
161 -7.986190 6 C py 162 -7.492120 6 C pz
14 -7.122992 1 O s 103 -6.787390 4 C py
132 6.071116 5 C py 133 5.162033 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.860106D-01
MO Center= 2.3D-01, -6.9D-01, -7.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.653913 4 C s 159 -21.028963 6 C s
198 -16.807848 8 C s 256 15.043409 10 O s
285 12.364929 11 N s 131 10.966730 5 C px
102 8.784469 4 C px 130 -8.024139 5 C s
162 7.559294 6 C pz 353 -7.595696 17 H s
Vector 103 Occ=0.000000D+00 E= 3.926044D-01
MO Center= -1.2D-01, -3.2D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.742370 4 C s 43 -17.025659 2 C s
159 -12.206611 6 C s 198 -10.188235 8 C s
14 8.293019 1 O s 303 -6.397383 12 H s
131 6.351798 5 C px 39 -6.149484 2 C s
285 6.062814 11 N s 133 6.007480 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.958098D-01
MO Center= -5.8D-01, 2.4D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.872185 4 C s 159 -23.428534 6 C s
131 13.765379 5 C px 285 13.700687 11 N s
102 12.160874 4 C px 14 -10.727007 1 O s
198 -10.582639 8 C s 130 -9.908846 5 C s
43 9.385942 2 C s 132 -6.875298 5 C py
Vector 105 Occ=0.000000D+00 E= 4.148262D-01
MO Center= -1.9D-02, -4.2D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.166706 2 C s 285 -13.559067 11 N s
101 -12.123457 4 C s 14 -10.197202 1 O s
160 8.516825 6 C px 256 5.881545 10 O s
199 -5.691070 8 C px 303 5.651890 12 H s
46 -4.351276 2 C pz 104 -4.067952 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.293732D-01
MO Center= -2.8D-01, 3.0D-01, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.040164 2 C s 130 -9.213132 5 C s
159 -8.572547 6 C s 103 7.820043 4 C py
39 6.156257 2 C s 131 5.944623 5 C px
314 -5.564823 13 H s 227 5.283405 9 O s
162 4.964639 6 C pz 14 -4.664757 1 O s
Vector 107 Occ=0.000000D+00 E= 4.401642D-01
MO Center= -1.0D-01, 3.6D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.656162 8 C s 159 24.118110 6 C s
101 -20.711514 4 C s 130 17.974777 5 C s
97 -9.815333 4 C s 131 -8.072765 5 C px
200 -6.270584 8 C py 161 -5.282158 6 C py
227 5.039123 9 O s 39 4.006094 2 C s
Vector 108 Occ=0.000000D+00 E= 4.487150D-01
MO Center= 4.8D-01, 2.6D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.872867 8 C s 101 -7.470169 4 C s
132 7.291108 5 C py 126 6.248842 5 C s
194 6.152616 8 C s 285 -6.057513 11 N s
227 -5.951366 9 O s 200 5.832186 8 C py
161 5.503864 6 C py 256 -5.481230 10 O s
Vector 109 Occ=0.000000D+00 E= 4.557264D-01
MO Center= -4.5D-01, 6.4D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.357137 6 C s 101 -7.178931 4 C s
72 7.084379 3 O s 43 -6.224332 2 C s
155 6.072353 6 C s 39 -4.747341 2 C s
103 4.578376 4 C py 162 4.570587 6 C pz
130 4.206861 5 C s 133 -3.764675 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.696878D-01
MO Center= -7.4D-02, 8.8D-01, -4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.507678 6 C s 43 7.356714 2 C s
194 -6.330180 8 C s 133 -4.886185 5 C pz
39 4.664604 2 C s 227 4.095810 9 O s
14 -4.070861 1 O s 72 -3.979007 3 O s
162 3.881486 6 C pz 103 -3.843291 4 C py
Vector 111 Occ=0.000000D+00 E= 4.786870D-01
MO Center= -7.4D-01, 2.6D-01, -3.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.394251 2 C s 198 10.576323 8 C s
227 -7.820946 9 O s 14 -7.605205 1 O s
39 7.562083 2 C s 159 -6.555466 6 C s
155 6.224004 6 C s 97 6.129724 4 C s
130 -5.259662 5 C s 72 -4.671069 3 O s
Vector 112 Occ=0.000000D+00 E= 4.822167D-01
MO Center= 2.4D-01, 1.6D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.957378 4 C s 43 -14.073592 2 C s
159 -9.213218 6 C s 133 7.709202 5 C pz
161 -5.392653 6 C py 344 5.103571 16 H s
198 -5.020156 8 C s 126 -4.926599 5 C s
39 -4.731216 2 C s 103 -4.726899 4 C py
Vector 113 Occ=0.000000D+00 E= 4.995758D-01
MO Center= 1.2D-03, -9.6D-02, -4.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.374754 8 C s 130 -14.179203 5 C s
159 -11.987444 6 C s 227 -8.460309 9 O s
194 8.281386 8 C s 161 8.072078 6 C py
43 6.176448 2 C s 200 5.579580 8 C py
285 5.200491 11 N s 256 -4.965141 10 O s
Vector 114 Occ=0.000000D+00 E= 5.210982D-01
MO Center= 1.8D+00, 1.5D-01, -2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.900715 2 C s 126 8.882052 5 C s
194 6.938387 8 C s 155 -6.548257 6 C s
373 -5.122914 19 H s 256 -4.985085 10 O s
14 -3.791427 1 O s 130 -3.809280 5 C s
198 3.696191 8 C s 39 3.474481 2 C s
center of mass
--------------
x = -0.13369174 y = -0.01740270 z = 0.08209342
moments of inertia (a.u.)
------------------
1490.648541791751 549.388899900227 440.958150854046
549.388899900227 1571.638234925486 -311.264661866137
440.958150854046 -311.264661866137 2270.663357611155
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.258318 3.170847 3.170847 -4.083376
1 0 1 0 0.144715 -0.851258 -0.851258 1.847232
1 0 0 1 -1.058562 -1.823672 -1.823672 2.588783
2 2 0 0 -41.126300 -343.168702 -343.168702 645.211105
2 1 1 0 4.295874 141.364310 141.364310 -278.432747
2 1 0 1 5.904902 114.561536 114.561536 -223.218170
2 0 2 0 -54.495655 -312.435456 -312.435456 570.375256
2 0 1 1 -6.603161 -77.192650 -77.192650 147.782138
2 0 0 2 -46.906850 -131.780567 -131.780567 216.654284
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.388978 0.238299 2.759749 0.000125 0.000299 -0.000196
2 C -3.045578 2.388213 1.453476 0.000094 -0.000891 -0.000067
3 O -3.439224 4.417603 2.403313 -0.000101 0.000247 0.000152
4 C -2.088614 2.095279 -1.249827 -0.000068 0.000139 0.000050
5 C 0.810721 1.961955 -1.413559 -0.000011 0.000074 0.000057
6 C 2.118409 -0.190330 0.057713 0.000088 0.000045 -0.000003
7 H 1.721738 0.039287 2.067832 0.000005 0.000032 -0.000072
8 C 1.034369 -2.779068 -0.696497 0.000051 -0.000238 -0.000118
9 O -1.072745 -3.464939 -0.112123 0.000113 0.000084 -0.000033
10 O 2.569968 -4.203335 -2.070103 -0.000253 0.000091 0.000171
11 N 4.851796 -0.175414 -0.457160 -0.000079 0.000028 0.000187
12 H -2.857876 -1.232083 1.763500 -0.000087 0.000217 0.000041
13 H -2.707182 3.762230 -2.280602 0.000019 -0.000046 -0.000049
14 H -2.936562 0.442674 -2.135094 -0.000008 0.000059 -0.000006
15 H 1.595272 3.735008 -0.709056 0.000016 -0.000054 -0.000035
16 H 1.345028 1.808247 -3.402373 -0.000015 -0.000063 0.000076
17 H 4.157268 -3.233482 -2.178744 0.000123 0.000062 -0.000045
18 H 5.881603 -0.486172 1.122370 -0.000004 -0.000014 -0.000093
19 H 5.426752 1.482108 -1.213444 -0.000007 -0.000071 -0.000017
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.06 |
----------------------------------------
| WALL | 0.01 | 11.08 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 25 -551.83518241 8.9D-07 0.00051 0.00008 0.00239 0.00844 1779.0
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 1.34357 -0.00051
2 Stretch 1 12 0.98099 -0.00022
3 Stretch 2 3 1.20387 0.00030
4 Stretch 2 4 1.52541 -0.00008
5 Stretch 4 5 1.53833 0.00003
6 Stretch 4 13 1.08756 -0.00002
7 Stretch 4 14 1.08885 -0.00004
8 Stretch 5 6 1.54344 -0.00003
9 Stretch 5 15 1.09164 -0.00005
10 Stretch 5 16 1.09279 -0.00007
11 Stretch 6 7 1.09101 -0.00007
12 Stretch 6 8 1.53785 -0.00001
13 Stretch 6 11 1.47190 -0.00010
14 Stretch 8 9 1.21271 -0.00014
15 Stretch 8 10 1.32542 -0.00023
16 Stretch 10 17 0.98602 0.00014
17 Stretch 11 18 1.01127 -0.00008
18 Stretch 11 19 1.01098 -0.00005
19 Bend 1 2 3 121.14079 -0.00006
20 Bend 1 2 4 116.18921 0.00005
21 Bend 2 1 12 110.87858 -0.00007
22 Bend 2 4 5 112.86629 -0.00002
23 Bend 2 4 13 106.73859 0.00004
24 Bend 2 4 14 110.38244 -0.00001
25 Bend 3 2 4 122.65884 0.00000
26 Bend 4 5 6 116.91037 0.00001
27 Bend 4 5 15 108.70259 0.00002
28 Bend 4 5 16 108.40367 -0.00001
29 Bend 5 4 13 108.00697 -0.00000
30 Bend 5 4 14 110.48390 0.00001
31 Bend 5 6 7 108.86658 -0.00002
32 Bend 5 6 8 111.04967 -0.00001
33 Bend 5 6 11 110.07575 0.00004
34 Bend 6 5 15 106.94525 -0.00002
35 Bend 6 5 16 108.35351 -0.00001
36 Bend 6 8 9 122.91530 -0.00003
37 Bend 6 8 10 114.84548 0.00001
38 Bend 6 11 18 112.06688 0.00004
39 Bend 6 11 19 111.94233 0.00001
40 Bend 7 6 8 106.28829 0.00002
41 Bend 7 6 11 111.65079 -0.00000
42 Bend 8 6 11 108.86292 -0.00003
43 Bend 8 10 17 104.96760 0.00003
44 Bend 9 8 10 122.23355 0.00002
45 Bend 13 4 14 108.15688 -0.00002
46 Bend 15 5 16 107.12601 0.00001
47 Bend 18 11 19 107.82451 -0.00001
48 Torsion 1 2 4 5 -86.77884 0.00001
49 Torsion 1 2 4 13 154.72009 -0.00000
50 Torsion 1 2 4 14 37.40487 0.00000
51 Torsion 2 4 5 6 58.84355 -0.00003
52 Torsion 2 4 5 15 -62.28071 -0.00003
53 Torsion 2 4 5 16 -178.40287 -0.00004
54 Torsion 3 2 1 12 -175.45486 -0.00002
55 Torsion 3 2 4 5 92.01749 0.00001
56 Torsion 3 2 4 13 -26.48358 0.00000
57 Torsion 3 2 4 14 -143.79879 0.00000
58 Torsion 4 2 1 12 3.36117 -0.00002
59 Torsion 4 5 6 7 -61.83662 -0.00001
60 Torsion 4 5 6 8 54.84955 -0.00001
61 Torsion 4 5 6 11 175.47915 -0.00002
62 Torsion 5 6 8 9 -70.77815 0.00001
63 Torsion 5 6 8 10 108.37278 0.00001
64 Torsion 5 6 11 18 138.26789 0.00001
65 Torsion 5 6 11 19 16.97554 -0.00002
66 Torsion 6 5 4 13 176.60236 0.00001
67 Torsion 6 5 4 14 -65.28444 -0.00000
68 Torsion 6 8 10 17 3.72369 -0.00001
69 Torsion 7 6 5 15 60.20672 0.00001
70 Torsion 7 6 5 16 175.38391 -0.00000
71 Torsion 7 6 8 9 47.47907 -0.00000
72 Torsion 7 6 8 10 -133.37000 -0.00001
73 Torsion 7 6 11 18 17.23759 0.00001
74 Torsion 7 6 11 19 -104.05477 -0.00001
75 Torsion 8 6 5 15 176.89289 0.00001
76 Torsion 8 6 5 16 -67.92992 0.00001
77 Torsion 8 6 11 18 -99.79559 0.00001
78 Torsion 8 6 11 19 138.91205 -0.00002
79 Torsion 9 8 6 11 167.87828 -0.00001
80 Torsion 9 8 10 17 -177.11896 -0.00002
81 Torsion 10 8 6 11 -12.97079 -0.00002
82 Torsion 11 6 5 15 -62.47751 -0.00000
83 Torsion 11 6 5 16 52.69968 -0.00001
84 Torsion 13 4 5 15 55.47810 0.00001
85 Torsion 13 4 5 16 -60.64406 -0.00000
86 Torsion 14 4 5 15 173.59129 -0.00000
87 Torsion 14 4 5 16 57.46913 -0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14747E-06
Largest S eigenvalue : 6.14747E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1760.9
Time prior to 1st pass: 1760.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351758418 -1.12D+03 3.18D-05 4.56D-05 1766.4
d= 0,ls=0.0,diis 2 -551.8351833756 -7.53D-06 4.47D-06 1.09D-06 1772.0
d= 0,ls=0.0,diis 3 -551.8351833369 3.87D-08 2.56D-06 2.01D-06 1777.7
Total DFT energy = -551.835183336887
One electron energy = -1880.952693310222
Coulomb energy = 832.340777547250
Exchange-Corr. energy = -71.874444501524
Nuclear repulsion energy = 568.651176927609
Numeric. integr. density = 78.000040086448
Total iterative time = 16.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020417D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452873 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138587D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408713 10 O s 252 0.252410 10 O s
219 0.248616 9 O s 190 0.226920 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099437D+00
MO Center= -1.7D+00, 8.3D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.401111 1 O s 64 0.260925 3 O s
10 0.244768 1 O s 35 0.230136 2 C s
68 0.156814 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056508D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.414036 9 O s 248 -0.305170 10 O s
223 0.300226 9 O s 252 -0.194394 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018671D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402550 3 O s 6 -0.331177 1 O s
68 0.278228 3 O s 10 -0.210939 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484388D-01
MO Center= 2.2D+00, -1.6D-02, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433085 11 N s 151 0.224690 6 C s
281 0.223150 11 N s 273 -0.150521 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253292D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313999 5 C s 93 0.263964 4 C s
277 -0.175474 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434706D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294907 6 C s 93 -0.264034 4 C s
277 -0.163360 11 N s 190 0.155581 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735630D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297785 5 C s 190 -0.188756 8 C s
93 -0.175170 4 C s 35 -0.157137 2 C s
Vector 19 Occ=2.000000D+00 E=-6.366993D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.268024 10 O px 190 -0.198028 8 C s
245 0.183327 10 O px 253 0.175671 10 O px
Vector 20 Occ=2.000000D+00 E=-6.112216D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288325 1 O py 35 0.241643 2 C s
4 0.197069 1 O py 12 0.184150 1 O py
Vector 21 Occ=2.000000D+00 E=-5.654028D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157412 8 C s
Vector 22 Occ=2.000000D+00 E=-5.519452D-01
MO Center= 1.4D+00, 1.5D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168647 11 N pz 362 0.167281 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287362D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205364 11 N px 152 0.188670 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128403D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172512 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998312D-01
MO Center= 1.2D-01, -4.2D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.186171 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781783D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192372 8 C px 223 0.183407 9 O s
220 -0.170668 9 O px 251 0.156224 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629349D-01
MO Center= -4.6D-01, -1.0D-01, -7.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.243114 4 C s 159 -0.184071 6 C s
9 -0.154023 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572163D-01
MO Center= -8.1D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163333 3 O s 36 0.159845 2 C px
Vector 29 Occ=2.000000D+00 E=-4.464978D-01
MO Center= -5.9D-01, 9.0D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.181903 3 O s 66 0.168741 3 O py
250 0.150949 10 O py
Vector 30 Occ=2.000000D+00 E=-4.231739D-01
MO Center= -4.9D-02, -1.1D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145618 5 C pz 251 0.132581 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.085273D-01
MO Center= -2.3D-01, 6.0D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.218081 6 C s 198 -0.204605 8 C s
130 0.201067 5 C s 250 0.174893 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977533D-01
MO Center= -9.8D-02, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.168923 8 C s
Vector 33 Occ=2.000000D+00 E=-3.877050D-01
MO Center= -1.1D-01, 4.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188450 5 C px 94 0.175061 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641422D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244174 1 O pz 13 0.195263 1 O pz
5 0.169304 1 O pz 10 0.164947 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513463D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.328375 4 C s 159 -0.304854 6 C s
222 -0.262948 9 O pz 251 0.247658 10 O pz
226 -0.232517 9 O pz 255 0.227029 10 O pz
130 -0.192195 5 C s 218 -0.179622 9 O pz
247 0.168849 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351556D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.196697 11 N pz 279 0.195275 11 N py
283 0.193242 11 N py 221 0.190822 9 O py
284 0.185702 11 N pz 225 0.178208 9 O py
281 -0.159544 11 N s
Vector 37 Occ=2.000000D+00 E=-3.198973D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280860 3 O px 7 0.264861 1 O px
11 0.254412 1 O px 69 -0.242850 3 O px
61 -0.192028 3 O px 3 0.181661 1 O px
Vector 38 Occ=2.000000D+00 E=-2.987202D-01
MO Center= 6.2D-01, -8.4D-01, -9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253928 9 O py 225 0.241150 9 O py
217 0.176305 9 O py 279 -0.164021 11 N py
283 -0.157535 11 N py
Vector 39 Occ=2.000000D+00 E=-2.760644D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.439883 4 C s 67 -0.346553 3 O pz
71 -0.315465 3 O pz 159 -0.255910 6 C s
63 -0.239993 3 O pz 43 -0.191242 2 C s
Vector 40 Occ=0.000000D+00 E=-3.804331D-02
MO Center= 2.3D+00, 2.2D-01, -2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.381900 6 C s 130 1.171963 5 C s
43 1.110429 2 C s 364 -0.757949 18 H s
160 0.691845 6 C px 334 -0.633136 15 H s
178 -0.601802 7 H s 374 -0.586523 19 H s
155 0.486552 6 C s 281 0.459045 11 N s
Vector 41 Occ=0.000000D+00 E=-3.256141D-02
MO Center= 1.3D+00, -9.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.615014 6 C s 374 -0.538073 19 H s
364 -0.508266 18 H s 130 0.483603 5 C s
160 0.402748 6 C px 197 -0.372962 8 C pz
162 -0.370347 6 C pz 281 0.369993 11 N s
178 0.363579 7 H s 344 -0.338080 16 H s
Vector 42 Occ=0.000000D+00 E=-1.458650D-02
MO Center= 1.4D-01, 9.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.856012 4 C s 344 -1.635115 16 H s
198 1.275586 8 C s 314 -1.104642 13 H s
159 -1.013710 6 C s 178 0.840911 7 H s
364 0.805141 18 H s 133 -0.770883 5 C pz
161 0.548961 6 C py 162 -0.433246 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.667803D-04
MO Center= 1.4D+00, 4.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.249636 8 C s 374 1.669302 19 H s
178 -1.572421 7 H s 130 -1.222028 5 C s
334 1.126090 15 H s 324 -1.085182 14 H s
162 0.953621 6 C pz 161 0.913666 6 C py
133 -0.868769 5 C pz 200 0.768522 8 C py
Vector 44 Occ=0.000000D+00 E= 6.083292D-03
MO Center= -1.1D+00, 1.4D+00, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.775672 4 C s 198 2.057951 8 C s
178 -1.518164 7 H s 314 -1.495295 13 H s
43 1.215367 2 C s 131 1.212173 5 C px
334 -1.053884 15 H s 159 -1.038384 6 C s
162 0.896420 6 C pz 103 0.756848 4 C py
Vector 45 Occ=0.000000D+00 E= 6.697692D-03
MO Center= 1.6D+00, -3.4D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.416558 8 C s 354 -1.936766 17 H s
159 -1.841509 6 C s 130 -1.796600 5 C s
344 -1.297704 16 H s 161 1.189840 6 C py
178 1.128104 7 H s 334 1.032447 15 H s
199 0.950984 8 C px 314 0.924418 13 H s
Vector 46 Occ=0.000000D+00 E= 2.718053D-02
MO Center= 1.1D+00, 4.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.388602 4 C s 159 -3.481919 6 C s
160 2.556329 6 C px 364 -2.229696 18 H s
178 2.114094 7 H s 314 -1.860595 13 H s
334 1.782921 15 H s 132 -1.650604 5 C py
43 -1.566891 2 C s 131 1.252205 5 C px
Vector 47 Occ=0.000000D+00 E= 3.211982D-02
MO Center= -3.5D-01, 3.7D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.764049 6 C s 101 6.482130 4 C s
130 -4.236186 5 C s 324 -3.652018 14 H s
344 2.959428 16 H s 103 -2.840498 4 C py
314 2.819242 13 H s 198 2.790021 8 C s
374 -2.212048 19 H s 131 1.863239 5 C px
Vector 48 Occ=0.000000D+00 E= 3.393015D-02
MO Center= 8.9D-01, 4.1D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.077336 16 H s 198 3.825919 8 C s
314 -3.122162 13 H s 334 -2.721313 15 H s
130 -2.590710 5 C s 43 2.377538 2 C s
133 2.325182 5 C pz 178 2.331903 7 H s
101 -2.217939 4 C s 354 -2.211575 17 H s
Vector 49 Occ=0.000000D+00 E= 4.392048D-02
MO Center= 2.5D-01, -5.5D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.034953 2 C s 101 -5.931570 4 C s
198 5.871852 8 C s 130 -4.516864 5 C s
334 3.882467 15 H s 324 3.315669 14 H s
161 3.198333 6 C py 103 2.774665 4 C py
314 -2.408012 13 H s 304 -2.333490 12 H s
Vector 50 Occ=0.000000D+00 E= 5.241960D-02
MO Center= 2.4D-01, -7.9D-02, -1.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.872876 5 C px 43 3.750444 2 C s
334 3.578937 15 H s 178 -3.477151 7 H s
132 -3.184205 5 C py 324 3.051186 14 H s
162 2.709491 6 C pz 103 2.638970 4 C py
102 2.468502 4 C px 160 -2.287922 6 C px
Vector 51 Occ=0.000000D+00 E= 6.099198D-02
MO Center= 4.2D-01, 5.8D-01, 2.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.234470 2 C s 285 -4.440645 11 N s
160 3.530235 6 C px 101 -3.402019 4 C s
159 3.237873 6 C s 314 2.918032 13 H s
364 -2.736831 18 H s 344 -2.709040 16 H s
130 2.530464 5 C s 131 2.452983 5 C px
Vector 52 Occ=0.000000D+00 E= 7.358512D-02
MO Center= 9.6D-01, 2.1D-01, 9.0D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.676427 11 N s 178 4.785867 7 H s
101 -4.705693 4 C s 160 -4.241898 6 C px
130 -3.137601 5 C s 374 3.060219 19 H s
131 -2.899405 5 C px 162 -2.407628 6 C pz
198 -2.225578 8 C s 200 -1.720254 8 C py
Vector 53 Occ=0.000000D+00 E= 8.257186D-02
MO Center= -9.0D-01, 6.3D-01, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.256759 4 C s 43 -10.122342 2 C s
45 3.198382 2 C py 104 2.984362 4 C pz
46 2.844726 2 C pz 159 -2.822780 6 C s
103 -2.726608 4 C py 200 -2.695341 8 C py
160 -2.596524 6 C px 324 -2.581746 14 H s
Vector 54 Occ=0.000000D+00 E= 8.510878D-02
MO Center= 1.7D-01, -3.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.790443 4 C s 159 -8.124956 6 C s
160 -5.671410 6 C px 43 -4.361211 2 C s
131 3.701597 5 C px 285 3.501663 11 N s
130 -3.424222 5 C s 324 3.427176 14 H s
314 -3.035300 13 H s 178 2.182753 7 H s
Vector 55 Occ=0.000000D+00 E= 8.777607D-02
MO Center= 7.5D-02, 4.4D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.734337 8 C s 43 6.217516 2 C s
161 5.152932 6 C py 104 -4.862079 4 C pz
130 -3.828622 5 C s 324 -2.612844 14 H s
101 -2.569786 4 C s 199 2.341034 8 C px
159 -2.207018 6 C s 200 2.009116 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247802D-02
MO Center= 3.7D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.427214 8 C s 159 -7.324974 6 C s
130 -6.687290 5 C s 200 4.478284 8 C py
43 4.380576 2 C s 101 3.689618 4 C s
102 2.048130 4 C px 201 1.824750 8 C pz
160 1.724314 6 C px 227 -1.621241 9 O s
Vector 57 Occ=0.000000D+00 E= 9.852081D-02
MO Center= -3.9D-01, 6.9D-01, 5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.052575 8 C s 43 8.706283 2 C s
101 -8.299422 4 C s 130 -5.286105 5 C s
161 5.164259 6 C py 46 -3.664518 2 C pz
200 2.566535 8 C py 314 -2.299893 13 H s
131 -2.181480 5 C px 104 -1.852880 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.025193D-01
MO Center= 1.2D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.578924 4 C s 131 5.439602 5 C px
334 -4.563193 15 H s 159 -4.314781 6 C s
43 3.858125 2 C s 198 3.858074 8 C s
344 -3.843715 16 H s 314 -2.711382 13 H s
103 2.414415 4 C py 178 1.951061 7 H s
Vector 59 Occ=0.000000D+00 E= 1.057018D-01
MO Center= 1.6D-01, -4.8D-01, -5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.752899 4 C s 159 -14.831683 6 C s
198 12.533695 8 C s 130 -10.562871 5 C s
162 7.500762 6 C pz 160 -6.155987 6 C px
285 5.260551 11 N s 131 5.121448 5 C px
43 -4.702141 2 C s 178 -4.595912 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102824D-01
MO Center= 8.5D-01, 4.8D-02, 9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.252307 6 C s 101 -12.168070 4 C s
130 9.540432 5 C s 43 8.937439 2 C s
178 -7.672412 7 H s 198 -5.116985 8 C s
162 3.976640 6 C pz 131 -3.388716 5 C px
102 -2.606614 4 C px 200 -2.392225 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178530D-01
MO Center= 6.5D-01, -7.2D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.967526 8 C s 43 -10.923217 2 C s
161 7.672916 6 C py 159 -6.483473 6 C s
101 6.096982 4 C s 104 5.691081 4 C pz
131 -5.371250 5 C px 130 -5.343780 5 C s
133 -4.781896 5 C pz 178 4.275858 7 H s
Vector 62 Occ=0.000000D+00 E= 1.285726D-01
MO Center= -2.6D-01, 1.2D+00, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.611497 4 C s 178 -7.477635 7 H s
162 6.602182 6 C pz 334 6.469204 15 H s
132 -6.026084 5 C py 133 -5.079949 5 C pz
344 -4.970296 16 H s 198 -4.181230 8 C s
131 4.029451 5 C px 44 2.953514 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302819D-01
MO Center= 8.9D-02, 5.2D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.459731 8 C s 159 -16.418860 6 C s
130 -14.785146 5 C s 101 9.147339 4 C s
161 7.799438 6 C py 103 -6.153555 4 C py
200 5.856557 8 C py 314 5.848196 13 H s
334 -5.440847 15 H s 132 4.897379 5 C py
Vector 64 Occ=0.000000D+00 E= 1.337111D-01
MO Center= 3.1D-01, 3.3D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.977371 6 C s 43 -7.857461 2 C s
131 -7.790030 5 C px 102 -6.489459 4 C px
130 6.253435 5 C s 285 -5.840896 11 N s
101 -5.783873 4 C s 160 5.722230 6 C px
46 5.258374 2 C pz 103 4.590749 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376386D-01
MO Center= 6.0D-01, 2.8D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.197237 4 C s 162 5.209357 6 C pz
344 -4.159137 16 H s 160 3.914778 6 C px
324 -3.818232 14 H s 178 -3.580688 7 H s
133 -3.457876 5 C pz 354 3.116663 17 H s
45 3.033113 2 C py 199 -2.949316 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415519D-01
MO Center= -7.5D-01, 3.1D-02, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.477932 8 C s 324 10.671285 14 H s
161 9.521896 6 C py 133 -6.802527 5 C pz
130 -6.310193 5 C s 199 5.222474 8 C px
43 -5.046949 2 C s 103 4.891393 4 C py
344 -4.884808 16 H s 178 -4.778677 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442510D-01
MO Center= 2.4D-01, 6.8D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.055884 4 C s 159 -15.653096 6 C s
130 -10.641535 5 C s 198 10.010536 8 C s
160 4.628635 6 C px 344 4.349111 16 H s
314 -4.112155 13 H s 102 2.543819 4 C px
199 2.392025 8 C px 162 2.168075 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486757D-01
MO Center= 3.5D-01, -4.7D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.666016 4 C s 43 -22.185025 2 C s
46 6.751067 2 C pz 104 6.403275 4 C pz
159 -6.179936 6 C s 130 4.727472 5 C s
314 3.608883 13 H s 324 -3.157532 14 H s
44 -3.008514 2 C px 133 3.011375 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.516146D-01
MO Center= 9.5D-01, -1.9D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.883688 5 C s 198 -10.451714 8 C s
159 8.367513 6 C s 43 -8.252967 2 C s
285 -5.023153 11 N s 160 4.141414 6 C px
101 3.538392 4 C s 131 -3.327740 5 C px
200 -2.961239 8 C py 161 -2.909756 6 C py
Vector 70 Occ=0.000000D+00 E= 1.577946D-01
MO Center= -3.0D-01, 6.3D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.152143 2 C s 130 -8.258368 5 C s
132 -7.776883 5 C py 102 7.532300 4 C px
334 7.531645 15 H s 304 -5.855776 12 H s
159 -5.624002 6 C s 45 -5.485425 2 C py
324 5.120208 14 H s 101 -4.788931 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594611D-01
MO Center= 6.2D-02, 6.6D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.581958 2 C s 198 -14.512145 8 C s
161 -9.487672 6 C py 102 8.289454 4 C px
103 -6.723253 4 C py 314 6.221165 13 H s
133 5.841229 5 C pz 46 -5.169746 2 C pz
104 -4.616358 4 C pz 160 4.344824 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758826D-01
MO Center= 1.8D+00, 1.1D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.195431 4 C s 43 6.122158 2 C s
178 -5.826596 7 H s 159 4.653982 6 C s
364 4.081464 18 H s 288 -3.833994 11 N pz
162 3.324039 6 C pz 104 -3.222817 4 C pz
314 -2.905452 13 H s 131 -2.758997 5 C px
Vector 73 Occ=0.000000D+00 E= 1.816610D-01
MO Center= 8.8D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.716247 6 C s 130 17.118911 5 C s
43 -15.015316 2 C s 198 -14.437369 8 C s
101 -11.159814 4 C s 131 -10.106464 5 C px
102 -8.480125 4 C px 178 -4.906316 7 H s
104 4.810238 4 C pz 46 3.842310 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913355D-01
MO Center= 7.1D-02, 4.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.878061 4 C s 159 -28.659283 6 C s
131 17.985150 5 C px 43 -14.178116 2 C s
132 -11.327415 5 C py 102 11.219624 4 C px
285 10.221926 11 N s 130 -9.692509 5 C s
162 9.174332 6 C pz 198 -6.800447 8 C s
Vector 75 Occ=0.000000D+00 E= 1.985724D-01
MO Center= -3.2D-01, 2.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.750477 4 C s 159 -19.937038 6 C s
198 18.175885 8 C s 130 -11.328806 5 C s
131 8.447858 5 C px 43 -7.181004 2 C s
162 6.473158 6 C pz 104 5.666422 4 C pz
178 -5.242587 7 H s 102 4.786462 4 C px
Vector 76 Occ=0.000000D+00 E= 2.053819D-01
MO Center= 1.9D-01, -1.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.598533 4 C s 43 -18.432401 2 C s
198 -16.625783 8 C s 161 -12.303744 6 C py
131 9.148264 5 C px 130 9.066461 5 C s
162 6.760264 6 C pz 133 5.717079 5 C pz
159 -4.935442 6 C s 132 -4.892913 5 C py
Vector 77 Occ=0.000000D+00 E= 2.096391D-01
MO Center= 1.1D+00, -7.6D-02, -3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.464897 8 C s 101 10.478138 4 C s
162 7.391315 6 C pz 43 -7.278544 2 C s
161 6.850373 6 C py 159 -6.621713 6 C s
285 -6.373628 11 N s 178 -5.961083 7 H s
199 5.372477 8 C px 160 4.638770 6 C px
Vector 78 Occ=0.000000D+00 E= 2.158819D-01
MO Center= -7.4D-02, 4.5D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.289138 4 C s 43 -17.290879 2 C s
198 -10.154062 8 C s 104 9.852154 4 C pz
132 -8.569042 5 C py 133 -8.195420 5 C pz
130 5.625941 5 C s 334 5.582612 15 H s
344 -4.911291 16 H s 200 -4.027453 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242567D-01
MO Center= 1.2D-01, 4.1D-01, 5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.554577 8 C s 159 -15.628767 6 C s
130 -13.384019 5 C s 161 12.754024 6 C py
101 12.415891 4 C s 285 -6.094898 11 N s
200 6.009266 8 C py 103 5.448919 4 C py
43 -4.340815 2 C s 160 4.090932 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289642D-01
MO Center= -3.6D-01, -6.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.393980 4 C s 159 -8.736275 6 C s
198 -7.714024 8 C s 161 -7.458025 6 C py
131 7.104464 5 C px 133 6.039733 5 C pz
102 5.253642 4 C px 178 4.689112 7 H s
162 -4.296423 6 C pz 194 3.457901 8 C s
Vector 81 Occ=0.000000D+00 E= 2.374400D-01
MO Center= 7.1D-01, -1.6D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.005952 6 C s 198 -11.874098 8 C s
43 11.419801 2 C s 101 -11.095085 4 C s
130 9.902399 5 C s 161 -6.521428 6 C py
126 -4.401914 5 C s 103 4.335011 4 C py
104 -4.160511 4 C pz 285 -3.825106 11 N s
Vector 82 Occ=0.000000D+00 E= 2.413420D-01
MO Center= -3.7D-01, 1.0D+00, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.600611 2 C s 130 -19.483410 5 C s
159 -15.495394 6 C s 131 13.042653 5 C px
102 11.315482 4 C px 104 -9.932801 4 C pz
46 -9.137793 2 C pz 198 8.819263 8 C s
101 -6.356866 4 C s 44 5.877594 2 C px
Vector 83 Occ=0.000000D+00 E= 2.504328D-01
MO Center= 4.4D-01, -2.8D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.590050 6 C s 101 -15.156692 4 C s
130 11.097148 5 C s 285 -10.645010 11 N s
132 -6.507647 5 C py 103 6.463267 4 C py
198 -6.202589 8 C s 178 -5.870649 7 H s
43 5.774917 2 C s 160 5.764253 6 C px
Vector 84 Occ=0.000000D+00 E= 2.619756D-01
MO Center= 1.4D-01, -3.5D-02, -5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.848816 8 C s 43 -9.446208 2 C s
101 7.999424 4 C s 162 6.858554 6 C pz
178 -6.651960 7 H s 104 5.760093 4 C pz
161 4.922448 6 C py 155 4.523445 6 C s
159 -3.940021 6 C s 126 -3.776961 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710094D-01
MO Center= -3.8D-02, -9.9D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -29.044860 8 C s 159 26.994688 6 C s
101 -24.401429 4 C s 130 20.810552 5 C s
200 -8.309999 8 C py 285 -7.545078 11 N s
43 6.180298 2 C s 126 5.504135 5 C s
161 -5.216899 6 C py 227 4.322030 9 O s
Vector 86 Occ=0.000000D+00 E= 2.731794D-01
MO Center= -6.2D-01, -1.8D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.202707 4 C s 159 -18.717457 6 C s
43 -15.343632 2 C s 131 7.767020 5 C px
132 -7.396815 5 C py 103 7.008931 4 C py
130 -6.914810 5 C s 104 6.262998 4 C pz
285 6.168022 11 N s 324 5.583827 14 H s
Vector 87 Occ=0.000000D+00 E= 2.782578D-01
MO Center= 4.4D-01, -4.6D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.916887 4 C s 159 -18.246328 6 C s
43 -16.963297 2 C s 285 16.185957 11 N s
198 15.778985 8 C s 160 -14.266793 6 C px
130 -12.683708 5 C s 162 12.221421 6 C pz
199 8.771646 8 C px 161 6.766752 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831409D-01
MO Center= 4.6D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.102353 4 C s 159 -19.427769 6 C s
198 13.546715 8 C s 130 -11.058889 5 C s
43 -8.022681 2 C s 162 7.212278 6 C pz
200 6.340227 8 C py 131 5.794494 5 C px
161 5.643736 6 C py 132 -4.109493 5 C py
Vector 89 Occ=0.000000D+00 E= 2.865998D-01
MO Center= -5.4D-02, 1.7D-01, 6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.923003 8 C s 130 -8.237020 5 C s
159 -7.781734 6 C s 161 6.028570 6 C py
103 -5.826353 4 C py 43 4.957435 2 C s
131 -4.272465 5 C px 126 -4.220361 5 C s
133 -3.684391 5 C pz 285 3.552475 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912669D-01
MO Center= -1.2D+00, 1.4D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.996561 4 C s 159 -16.594077 6 C s
198 15.585621 8 C s 130 -11.476797 5 C s
43 -11.352394 2 C s 160 6.582840 6 C px
161 5.768800 6 C py 200 4.472802 8 C py
303 3.590673 12 H s 16 3.267174 1 O py
Vector 91 Occ=0.000000D+00 E= 2.983098D-01
MO Center= -1.3D-01, -1.2D+00, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.567813 4 C s 159 -8.423189 6 C s
285 7.400782 11 N s 162 7.016878 6 C pz
130 -5.798573 5 C s 303 -3.765154 12 H s
14 3.271006 1 O s 199 -3.250039 8 C px
201 -3.235400 8 C pz 43 -3.161436 2 C s
Vector 92 Occ=0.000000D+00 E= 3.041115D-01
MO Center= -9.8D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.169637 4 C s 43 -29.551605 2 C s
159 -20.237158 6 C s 198 9.596195 8 C s
104 8.401406 4 C pz 46 6.990155 2 C pz
103 -6.244531 4 C py 162 6.062755 6 C pz
324 -5.132129 14 H s 45 4.912314 2 C py
Vector 93 Occ=0.000000D+00 E= 3.141224D-01
MO Center= -5.0D-01, 1.9D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.203284 8 C s 101 14.003069 4 C s
43 -12.146365 2 C s 159 -10.511162 6 C s
160 -9.447080 6 C px 161 8.170759 6 C py
162 7.536467 6 C pz 130 -6.962127 5 C s
103 5.301691 4 C py 39 4.707008 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165457D-01
MO Center= -8.0D-01, -4.4D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.535466 4 C s 159 -9.161443 6 C s
162 7.685250 6 C pz 102 6.826899 4 C px
131 5.850698 5 C px 103 -4.650345 4 C py
201 -4.592414 8 C pz 314 4.086834 13 H s
285 -3.399317 11 N s 161 -3.206267 6 C py
Vector 95 Occ=0.000000D+00 E= 3.217491D-01
MO Center= -8.4D-01, -2.3D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.214192 8 C s 101 14.226770 4 C s
159 -12.352478 6 C s 160 9.784423 6 C px
130 -8.840147 5 C s 161 6.294791 6 C py
285 -6.300296 11 N s 256 -5.450706 10 O s
103 4.206130 4 C py 303 -3.210370 12 H s
Vector 96 Occ=0.000000D+00 E= 3.327252D-01
MO Center= -1.2D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.750565 4 C s 159 -10.152574 6 C s
178 6.904337 7 H s 162 -5.403985 6 C pz
198 4.929920 8 C s 102 4.277365 4 C px
160 4.239194 6 C px 46 -4.037943 2 C pz
285 -3.909192 11 N s 334 -3.348496 15 H s
Vector 97 Occ=0.000000D+00 E= 3.409935D-01
MO Center= -4.4D-01, 5.5D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.676219 11 N s 43 15.516549 2 C s
130 -10.147404 5 C s 160 -9.261553 6 C px
131 7.116046 5 C px 159 -6.772505 6 C s
303 5.704595 12 H s 104 -4.954530 4 C pz
102 4.851331 4 C px 14 -4.546924 1 O s
Vector 98 Occ=0.000000D+00 E= 3.549004D-01
MO Center= -3.8D-01, 7.4D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.205095 2 C s 130 -6.859787 5 C s
72 -6.363819 3 O s 101 -5.034711 4 C s
159 -4.439263 6 C s 131 4.213261 5 C px
324 4.063908 14 H s 102 4.014648 4 C px
103 3.829062 4 C py 162 3.787543 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.617551D-01
MO Center= -4.2D-02, 2.9D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.827162 5 C s 43 -23.328268 2 C s
159 22.554431 6 C s 198 -21.873771 8 C s
101 17.608893 4 C s 178 -7.381429 7 H s
46 7.128757 2 C pz 132 -6.948023 5 C py
161 -6.728533 6 C py 177 -6.372664 7 H s
Vector 100 Occ=0.000000D+00 E= 3.669974D-01
MO Center= 1.5D-01, -3.1D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.938814 4 C s 159 -12.460732 6 C s
198 -10.438882 8 C s 285 7.771690 11 N s
256 7.658895 10 O s 43 -7.547965 2 C s
131 7.065814 5 C px 102 6.206001 4 C px
132 -5.120850 5 C py 162 4.681648 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.813885D-01
MO Center= -7.3D-01, 6.9D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.921779 5 C s 198 -10.962567 8 C s
159 10.719563 6 C s 43 9.124052 2 C s
161 -8.033000 6 C py 162 -7.432210 6 C pz
14 -7.087643 1 O s 103 -6.820996 4 C py
132 6.009310 5 C py 133 5.141652 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.859709D-01
MO Center= 2.4D-01, -6.9D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.700453 4 C s 159 -21.180041 6 C s
198 -16.670121 8 C s 256 15.113361 10 O s
285 12.344345 11 N s 131 10.985264 5 C px
102 8.813080 4 C px 130 -8.192689 5 C s
162 7.638385 6 C pz 353 -7.598854 17 H s
Vector 103 Occ=0.000000D+00 E= 3.925815D-01
MO Center= -1.1D-01, -3.2D-01, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.843774 4 C s 43 -16.995314 2 C s
159 -12.194580 6 C s 198 -10.306090 8 C s
14 8.221291 1 O s 131 6.370907 5 C px
303 -6.375650 12 H s 39 -6.115543 2 C s
285 6.096712 11 N s 133 6.029981 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.957336D-01
MO Center= -5.8D-01, 2.4D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.825637 4 C s 159 -23.412170 6 C s
131 13.762285 5 C px 285 13.692948 11 N s
102 12.164775 4 C px 14 -10.798259 1 O s
198 -10.587745 8 C s 130 -9.916053 5 C s
43 9.491080 2 C s 132 -6.873828 5 C py
Vector 105 Occ=0.000000D+00 E= 4.146825D-01
MO Center= -2.0D-02, -4.2D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.149096 2 C s 285 -13.556438 11 N s
101 -12.154672 4 C s 14 -10.178439 1 O s
160 8.516503 6 C px 256 5.878999 10 O s
199 -5.677456 8 C px 303 5.636585 12 H s
46 -4.356639 2 C pz 104 -4.053019 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.293315D-01
MO Center= -2.8D-01, 3.0D-01, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.061970 2 C s 130 -9.351640 5 C s
159 -8.760562 6 C s 103 7.807558 4 C py
39 6.128518 2 C s 131 6.006188 5 C px
314 -5.563555 13 H s 227 5.269455 9 O s
162 4.989734 6 C pz 14 -4.670752 1 O s
Vector 107 Occ=0.000000D+00 E= 4.402023D-01
MO Center= -9.9D-02, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.664649 8 C s 159 24.084624 6 C s
101 -20.618519 4 C s 130 17.947369 5 C s
97 -9.834109 4 C s 131 -8.002954 5 C px
200 -6.268870 8 C py 161 -5.284637 6 C py
227 5.071192 9 O s 39 4.045400 2 C s
Vector 108 Occ=0.000000D+00 E= 4.486625D-01
MO Center= 4.8D-01, 2.6D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.946928 8 C s 132 7.276356 5 C py
101 -7.234679 4 C s 126 6.237459 5 C s
194 6.148913 8 C s 285 -6.008457 11 N s
227 -5.961770 9 O s 200 5.848387 8 C py
161 5.499615 6 C py 256 -5.463214 10 O s
Vector 109 Occ=0.000000D+00 E= 4.556738D-01
MO Center= -4.6D-01, 6.4D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.264152 6 C s 72 7.091710 3 O s
101 -7.026216 4 C s 43 -6.267182 2 C s
155 6.074441 6 C s 39 -4.779630 2 C s
103 4.584884 4 C py 162 4.607522 6 C pz
130 4.173729 5 C s 133 -3.746810 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.696388D-01
MO Center= -7.3D-02, 8.8D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.498912 6 C s 43 7.311352 2 C s
194 -6.336723 8 C s 133 -4.893997 5 C pz
39 4.654893 2 C s 227 4.091712 9 O s
14 -4.055560 1 O s 72 -3.961587 3 O s
162 3.901095 6 C pz 103 -3.840987 4 C py
Vector 111 Occ=0.000000D+00 E= 4.786601D-01
MO Center= -7.3D-01, 2.6D-01, -3.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.429327 2 C s 198 10.662485 8 C s
227 -7.841034 9 O s 14 -7.622762 1 O s
39 7.558574 2 C s 159 -6.598088 6 C s
155 6.241761 6 C s 97 6.132443 4 C s
130 -5.305742 5 C s 72 -4.677666 3 O s
Vector 112 Occ=0.000000D+00 E= 4.821298D-01
MO Center= 2.4D-01, 1.6D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.922426 4 C s 43 -14.084351 2 C s
159 -9.147721 6 C s 133 7.712266 5 C pz
161 -5.409135 6 C py 198 -5.077497 8 C s
344 5.100025 16 H s 126 -4.914840 5 C s
39 -4.719561 2 C s 103 -4.735569 4 C py
Vector 113 Occ=0.000000D+00 E= 4.994541D-01
MO Center= 2.2D-03, -9.6D-02, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.353804 8 C s 130 -14.130848 5 C s
159 -11.943587 6 C s 227 -8.441248 9 O s
194 8.271758 8 C s 161 8.075796 6 C py
43 6.075852 2 C s 200 5.572381 8 C py
285 5.215051 11 N s 256 -4.969552 10 O s
Vector 114 Occ=0.000000D+00 E= 5.211102D-01
MO Center= 1.8D+00, 1.3D-01, -2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.793385 5 C s 43 8.745568 2 C s
194 7.085462 8 C s 155 -6.389419 6 C s
373 -5.118700 19 H s 256 -4.971692 10 O s
198 4.220323 8 C s 130 -3.892431 5 C s
14 -3.658331 1 O s 39 3.500601 2 C s
center of mass
--------------
x = -0.13373912 y = -0.01715501 z = 0.08168593
moments of inertia (a.u.)
------------------
1491.194563351763 549.726366278567 441.056103014017
549.726366278567 1571.802799132490 -311.293862320692
441.056103014017 -311.293862320692 2271.009101986051
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.257232 3.171939 3.171939 -4.086645
1 0 1 0 0.145335 -0.859473 -0.859473 1.864281
1 0 0 1 -1.056417 -1.808724 -1.808724 2.561032
2 2 0 0 -41.143262 -343.162689 -343.162689 645.182115
2 1 1 0 4.299045 141.450289 141.450289 -278.601533
2 1 0 1 5.912991 114.585030 114.585030 -223.257070
2 0 2 0 -54.491790 -312.523342 -312.523342 570.554894
2 0 1 1 -6.596984 -77.199753 -77.199753 147.802522
2 0 0 2 -46.909899 -131.830086 -131.830086 216.750273
Line search:
step= 1.00 grad=-1.8D-06 hess= 9.0D-07 energy= -551.835183 mode=accept
new step= 1.00 predicted energy= -551.835183
--------
Step 26
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.79241509 0.12687296 1.46122107
2 C 6.0000 -1.61184040 1.26469303 0.76879135
3 O 8.0000 -1.82137762 2.33865830 1.27019933
4 C 6.0000 -1.10514464 1.10835952 -0.66161314
5 C 6.0000 0.42910807 1.03788276 -0.74825222
6 C 6.0000 1.12096202 -0.10095343 0.03055267
7 H 1.0000 0.91084482 0.02029384 1.09433837
8 C 6.0000 0.54739507 -1.47071864 -0.36864590
9 O 8.0000 -0.56702394 -1.83447199 -0.05800954
10 O 8.0000 1.35942223 -2.22377884 -1.09739996
11 N 7.0000 2.56760681 -0.09275508 -0.24202360
12 H 1.0000 -1.51079543 -0.65172025 0.93476961
13 H 1.0000 -1.43233123 1.99043697 -1.20729983
14 H 1.0000 -1.55402366 0.23357246 -1.12950320
15 H 1.0000 0.84393706 1.97633678 -0.37529901
16 H 1.0000 0.71198051 0.95690447 -1.80076599
17 H 1.0000 2.19917722 -1.71063219 -1.15506087
18 H 1.0000 3.11187757 -0.25919378 0.59401951
19 H 1.0000 2.87180039 0.78599951 -0.63887736
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.6511769276
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.0866454292 1.8642811632 2.5610316548
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14747E-06
Largest S eigenvalue : 6.14747E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1777.9
Time prior to 1st pass: 1777.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351834933 -1.12D+03 2.15D-06 2.15D-07 1783.5
d= 0,ls=0.0,diis 2 -551.8351834135 7.98D-08 4.83D-06 1.12D-06 1789.1
Total DFT energy = -551.835183413501
One electron energy = -1880.951233618002
Coulomb energy = 832.339147148169
Exchange-Corr. energy = -71.874273871277
Nuclear repulsion energy = 568.651176927609
Numeric. integr. density = 78.000040087951
Total iterative time = 11.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020414D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452873 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138609D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408988 10 O s 252 0.252579 10 O s
219 0.248259 9 O s 190 0.226862 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099405D+00
MO Center= -1.7D+00, 8.4D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400754 1 O s 64 0.261388 3 O s
10 0.244549 1 O s 35 0.230209 2 C s
68 0.157130 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056474D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.414178 9 O s 248 -0.304863 10 O s
223 0.300302 9 O s 252 -0.194202 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018698D+00
MO Center= -1.7D+00, 1.3D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402308 3 O s 6 -0.331579 1 O s
68 0.278077 3 O s 10 -0.211189 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484447D-01
MO Center= 2.2D+00, -1.6D-02, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433092 11 N s 151 0.224689 6 C s
281 0.223153 11 N s 273 -0.150523 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253185D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.314011 5 C s 93 0.263936 4 C s
277 -0.175478 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434641D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294906 6 C s 93 -0.264034 4 C s
277 -0.163347 11 N s 190 0.155597 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735566D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297769 5 C s 190 -0.188775 8 C s
93 -0.175227 4 C s 35 -0.157118 2 C s
Vector 19 Occ=2.000000D+00 E=-6.367254D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.268163 10 O px 190 -0.198008 8 C s
245 0.183423 10 O px 253 0.175754 10 O px
Vector 20 Occ=2.000000D+00 E=-6.111730D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288348 1 O py 35 0.241773 2 C s
4 0.197082 1 O py 12 0.184170 1 O py
Vector 21 Occ=2.000000D+00 E=-5.654068D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157434 8 C s
Vector 22 Occ=2.000000D+00 E=-5.519399D-01
MO Center= 1.4D+00, 1.5D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168641 11 N pz 362 0.167283 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287213D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205433 11 N px 152 0.188736 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128433D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172496 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998022D-01
MO Center= 1.2D-01, -4.2D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.185980 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781496D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192385 8 C px 223 0.183506 9 O s
220 -0.170720 9 O px 251 0.156379 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629278D-01
MO Center= -4.6D-01, -9.9D-02, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.242944 4 C s 159 -0.184027 6 C s
9 -0.153950 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572315D-01
MO Center= -8.1D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163720 3 O s 36 0.159698 2 C px
Vector 29 Occ=2.000000D+00 E=-4.465318D-01
MO Center= -5.9D-01, 9.0D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.181347 3 O s 66 0.168353 3 O py
250 0.150994 10 O py
Vector 30 Occ=2.000000D+00 E=-4.231701D-01
MO Center= -4.8D-02, -1.2D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145591 5 C pz 251 0.132619 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.085314D-01
MO Center= -2.3D-01, 6.0D-02, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.218305 6 C s 198 -0.204767 8 C s
130 0.201301 5 C s 250 0.174815 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977524D-01
MO Center= -9.8D-02, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.168836 8 C s
Vector 33 Occ=2.000000D+00 E=-3.876946D-01
MO Center= -1.1D-01, 4.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188515 5 C px 94 0.175124 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641094D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244225 1 O pz 13 0.195314 1 O pz
5 0.169339 1 O pz 10 0.165029 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513277D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.328374 4 C s 159 -0.304816 6 C s
222 -0.262968 9 O pz 251 0.247539 10 O pz
226 -0.232542 9 O pz 255 0.226920 10 O pz
130 -0.192163 5 C s 218 -0.179634 9 O pz
247 0.168769 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351361D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.196840 11 N pz 279 0.195438 11 N py
283 0.193400 11 N py 221 0.190553 9 O py
284 0.185842 11 N pz 225 0.177971 9 O py
281 -0.159672 11 N s
Vector 37 Occ=2.000000D+00 E=-3.199044D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280791 3 O px 7 0.265024 1 O px
11 0.254569 1 O px 69 -0.242780 3 O px
61 -0.191984 3 O px 3 0.181770 1 O px
Vector 38 Occ=2.000000D+00 E=-2.986856D-01
MO Center= 6.2D-01, -8.5D-01, -9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.254168 9 O py 225 0.241388 9 O py
217 0.176470 9 O py 279 -0.163846 11 N py
283 -0.157363 11 N py
Vector 39 Occ=2.000000D+00 E=-2.761411D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.439824 4 C s 67 -0.346522 3 O pz
71 -0.315412 3 O pz 159 -0.255872 6 C s
63 -0.239976 3 O pz 43 -0.191235 2 C s
Vector 40 Occ=0.000000D+00 E=-3.804359D-02
MO Center= 2.3D+00, 2.2D-01, -2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.382314 6 C s 130 1.172320 5 C s
43 1.110542 2 C s 364 -0.758388 18 H s
160 0.692128 6 C px 334 -0.632988 15 H s
178 -0.601366 7 H s 374 -0.587021 19 H s
155 0.486535 6 C s 281 0.459421 11 N s
Vector 41 Occ=0.000000D+00 E=-3.255462D-02
MO Center= 1.3D+00, -9.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.613687 6 C s 374 -0.537552 19 H s
364 -0.507500 18 H s 130 0.482423 5 C s
160 0.402113 6 C px 197 -0.373119 8 C pz
162 -0.370623 6 C pz 281 0.369517 11 N s
178 0.364445 7 H s 344 -0.337604 16 H s
Vector 42 Occ=0.000000D+00 E=-1.458738D-02
MO Center= 1.4D-01, 9.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.855300 4 C s 344 -1.635113 16 H s
198 1.275287 8 C s 314 -1.104600 13 H s
159 -1.013313 6 C s 178 0.840835 7 H s
364 0.805258 18 H s 133 -0.770894 5 C pz
161 0.548954 6 C py 162 -0.433250 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.654395D-04
MO Center= 1.4D+00, 4.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.248114 8 C s 374 1.669537 19 H s
178 -1.571452 7 H s 130 -1.221586 5 C s
334 1.126668 15 H s 324 -1.084745 14 H s
162 0.952979 6 C pz 161 0.913241 6 C py
133 -0.868743 5 C pz 200 0.767982 8 C py
Vector 44 Occ=0.000000D+00 E= 6.083961D-03
MO Center= -1.1D+00, 1.4D+00, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.774880 4 C s 198 2.060082 8 C s
178 -1.518895 7 H s 314 -1.495721 13 H s
43 1.215571 2 C s 131 1.211314 5 C px
334 -1.052916 15 H s 159 -1.038452 6 C s
162 0.896708 6 C pz 103 0.756983 4 C py
Vector 45 Occ=0.000000D+00 E= 6.692035D-03
MO Center= 1.6D+00, -3.4D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.415788 8 C s 354 -1.936934 17 H s
159 -1.840948 6 C s 130 -1.796451 5 C s
344 -1.297612 16 H s 161 1.189663 6 C py
178 1.128163 7 H s 334 1.032656 15 H s
199 0.950946 8 C px 314 0.924342 13 H s
Vector 46 Occ=0.000000D+00 E= 2.718099D-02
MO Center= 1.1D+00, 4.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.386008 4 C s 159 -3.480143 6 C s
160 2.556373 6 C px 364 -2.229968 18 H s
178 2.113456 7 H s 314 -1.861655 13 H s
334 1.784205 15 H s 132 -1.651214 5 C py
43 -1.566333 2 C s 131 1.251461 5 C px
Vector 47 Occ=0.000000D+00 E= 3.212618D-02
MO Center= -3.5D-01, 3.7D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.766538 6 C s 101 6.486742 4 C s
130 -4.236987 5 C s 324 -3.652898 14 H s
344 2.960271 16 H s 103 -2.840330 4 C py
314 2.818202 13 H s 198 2.790830 8 C s
374 -2.212121 19 H s 131 1.864339 5 C px
Vector 48 Occ=0.000000D+00 E= 3.392642D-02
MO Center= 8.9D-01, 4.1D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.077605 16 H s 198 3.822934 8 C s
314 -3.122089 13 H s 334 -2.722062 15 H s
130 -2.588128 5 C s 43 2.375724 2 C s
133 2.325695 5 C pz 178 2.332291 7 H s
101 -2.217978 4 C s 354 -2.211690 17 H s
Vector 49 Occ=0.000000D+00 E= 4.392526D-02
MO Center= 2.5D-01, -5.6D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.037057 2 C s 101 -5.933571 4 C s
198 5.875905 8 C s 130 -4.520028 5 C s
334 3.881567 15 H s 324 3.314893 14 H s
161 3.199421 6 C py 103 2.774859 4 C py
314 -2.408849 13 H s 304 -2.333449 12 H s
Vector 50 Occ=0.000000D+00 E= 5.242036D-02
MO Center= 2.4D-01, -7.9D-02, -1.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.873335 5 C px 43 3.750470 2 C s
334 3.579367 15 H s 178 -3.477253 7 H s
132 -3.184788 5 C py 324 3.052253 14 H s
162 2.709785 6 C pz 103 2.639940 4 C py
102 2.468510 4 C px 160 -2.289265 6 C px
Vector 51 Occ=0.000000D+00 E= 6.099359D-02
MO Center= 4.2D-01, 5.8D-01, 2.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.238546 2 C s 285 -4.441935 11 N s
160 3.531927 6 C px 101 -3.404340 4 C s
159 3.236954 6 C s 314 2.917834 13 H s
364 -2.736646 18 H s 344 -2.709497 16 H s
130 2.527880 5 C s 131 2.453051 5 C px
Vector 52 Occ=0.000000D+00 E= 7.358669D-02
MO Center= 9.6D-01, 2.1D-01, 9.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.675582 11 N s 178 4.786588 7 H s
101 -4.706799 4 C s 160 -4.240780 6 C px
130 -3.138667 5 C s 374 3.060210 19 H s
131 -2.899193 5 C px 162 -2.407704 6 C pz
198 -2.225001 8 C s 200 -1.719720 8 C py
Vector 53 Occ=0.000000D+00 E= 8.256913D-02
MO Center= -9.0D-01, 6.3D-01, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.256990 4 C s 43 -10.119350 2 C s
45 3.198286 2 C py 104 2.984645 4 C pz
46 2.843641 2 C pz 159 -2.825534 6 C s
103 -2.727076 4 C py 200 -2.694899 8 C py
160 -2.597283 6 C px 324 -2.581439 14 H s
Vector 54 Occ=0.000000D+00 E= 8.511138D-02
MO Center= 1.7D-01, -3.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.788448 4 C s 159 -8.125592 6 C s
160 -5.669436 6 C px 43 -4.356415 2 C s
131 3.701958 5 C px 285 3.499178 11 N s
130 -3.425955 5 C s 324 3.425283 14 H s
314 -3.035186 13 H s 178 2.182002 7 H s
Vector 55 Occ=0.000000D+00 E= 8.777878D-02
MO Center= 7.5D-02, 4.4D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.737539 8 C s 43 6.213926 2 C s
161 5.154030 6 C py 104 -4.860267 4 C pz
130 -3.827098 5 C s 324 -2.616559 14 H s
101 -2.569572 4 C s 199 2.340599 8 C px
159 -2.205007 6 C s 200 2.008725 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247903D-02
MO Center= 3.7D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.421663 8 C s 159 -7.318468 6 C s
130 -6.684106 5 C s 200 4.476948 8 C py
43 4.385219 2 C s 101 3.679720 4 C s
102 2.047006 4 C px 201 1.825598 8 C pz
160 1.726111 6 C px 227 -1.620880 9 O s
Vector 57 Occ=0.000000D+00 E= 9.852445D-02
MO Center= -3.9D-01, 6.9D-01, 5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.049739 8 C s 43 8.703714 2 C s
101 -8.301475 4 C s 130 -5.286279 5 C s
161 5.163721 6 C py 46 -3.665004 2 C pz
200 2.566356 8 C py 314 -2.299476 13 H s
131 -2.182449 5 C px 104 -1.852534 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.025212D-01
MO Center= 1.2D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.570630 4 C s 131 5.436819 5 C px
334 -4.563790 15 H s 159 -4.311151 6 C s
43 3.862245 2 C s 198 3.857868 8 C s
344 -3.844779 16 H s 314 -2.712176 13 H s
103 2.414518 4 C py 178 1.954244 7 H s
Vector 59 Occ=0.000000D+00 E= 1.057028D-01
MO Center= 1.6D-01, -4.8D-01, -5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.764656 4 C s 159 -14.841109 6 C s
198 12.542386 8 C s 130 -10.567564 5 C s
162 7.498576 6 C pz 160 -6.155412 6 C px
285 5.260846 11 N s 131 5.123994 5 C px
43 -4.706703 2 C s 178 -4.591883 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102842D-01
MO Center= 8.5D-01, 4.9D-02, 9.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.248247 6 C s 101 -12.164691 4 C s
130 9.537034 5 C s 43 8.938325 2 C s
178 -7.673983 7 H s 198 -5.111527 8 C s
162 3.978996 6 C pz 131 -3.386931 5 C px
102 -2.605734 4 C px 200 -2.390540 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178540D-01
MO Center= 6.5D-01, -7.2D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.961439 8 C s 43 -10.922362 2 C s
161 7.671699 6 C py 159 -6.472698 6 C s
101 6.085420 4 C s 104 5.690825 4 C pz
131 -5.374709 5 C px 130 -5.337329 5 C s
133 -4.782998 5 C pz 178 4.275015 7 H s
Vector 62 Occ=0.000000D+00 E= 1.285727D-01
MO Center= -2.6D-01, 1.2D+00, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.600705 4 C s 178 -7.476908 7 H s
162 6.600299 6 C pz 334 6.473629 15 H s
132 -6.029605 5 C py 133 -5.080764 5 C pz
344 -4.973893 16 H s 198 -4.196038 8 C s
131 4.025997 5 C px 44 2.953152 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302876D-01
MO Center= 8.9D-02, 5.2D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.461557 8 C s 159 -16.418740 6 C s
130 -14.785887 5 C s 101 9.147752 4 C s
161 7.801354 6 C py 103 -6.153904 4 C py
200 5.856458 8 C py 314 5.850228 13 H s
334 -5.437002 15 H s 132 4.894586 5 C py
Vector 64 Occ=0.000000D+00 E= 1.337101D-01
MO Center= 3.1D-01, 3.3D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.980015 6 C s 43 -7.852689 2 C s
131 -7.788526 5 C px 102 -6.489150 4 C px
130 6.256063 5 C s 285 -5.840408 11 N s
101 -5.785503 4 C s 160 5.721327 6 C px
46 5.256889 2 C pz 103 4.588926 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376382D-01
MO Center= 6.0D-01, 2.8D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.194290 4 C s 162 5.211143 6 C pz
344 -4.162224 16 H s 160 3.913661 6 C px
324 -3.812052 14 H s 178 -3.582819 7 H s
133 -3.462276 5 C pz 354 3.116980 17 H s
45 3.033123 2 C py 199 -2.946439 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415553D-01
MO Center= -7.5D-01, 3.0D-02, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.481435 8 C s 324 10.673869 14 H s
161 9.520302 6 C py 133 -6.797638 5 C pz
130 -6.315360 5 C s 199 5.224401 8 C px
43 -5.054023 2 C s 103 4.896192 4 C py
344 -4.877785 16 H s 178 -4.776335 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442524D-01
MO Center= 2.4D-01, 6.8D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.054522 4 C s 159 -15.653937 6 C s
130 -10.643307 5 C s 198 10.013811 8 C s
160 4.630516 6 C px 344 4.352332 16 H s
314 -4.112138 13 H s 102 2.540704 4 C px
199 2.389628 8 C px 162 2.165085 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486739D-01
MO Center= 3.4D-01, -4.7D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.673764 4 C s 43 -22.184381 2 C s
46 6.751809 2 C pz 104 6.404819 4 C pz
159 -6.189061 6 C s 130 4.719950 5 C s
314 3.609811 13 H s 324 -3.159806 14 H s
44 -3.008394 2 C px 133 3.011457 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.516203D-01
MO Center= 9.5D-01, -2.0D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.881491 5 C s 198 -10.454439 8 C s
159 8.364671 6 C s 43 -8.248920 2 C s
285 -5.024365 11 N s 160 4.144752 6 C px
101 3.539971 4 C s 131 -3.326677 5 C px
200 -2.961925 8 C py 161 -2.910018 6 C py
Vector 70 Occ=0.000000D+00 E= 1.577972D-01
MO Center= -3.0D-01, 6.3D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.133348 2 C s 130 -8.268720 5 C s
132 -7.776500 5 C py 102 7.519596 4 C px
334 7.537230 15 H s 304 -5.857137 12 H s
159 -5.627257 6 C s 45 -5.484763 2 C py
324 5.126932 14 H s 101 -4.789999 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594610D-01
MO Center= 6.0D-02, 6.6D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.609764 2 C s 198 -14.515791 8 C s
161 -9.487803 6 C py 102 8.301495 4 C px
103 -6.716337 4 C py 314 6.220908 13 H s
133 5.837269 5 C pz 46 -5.174698 2 C pz
104 -4.618520 4 C pz 160 4.351546 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758796D-01
MO Center= 1.8D+00, 1.1D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.196172 4 C s 43 6.119390 2 C s
178 -5.828197 7 H s 159 4.659034 6 C s
364 4.081523 18 H s 288 -3.833992 11 N pz
162 3.325266 6 C pz 104 -3.222080 4 C pz
314 -2.905505 13 H s 131 -2.760290 5 C px
Vector 73 Occ=0.000000D+00 E= 1.816643D-01
MO Center= 8.8D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.722548 6 C s 130 17.127719 5 C s
43 -15.030293 2 C s 198 -14.444286 8 C s
101 -11.156032 4 C s 131 -10.109189 5 C px
102 -8.484438 4 C px 178 -4.905303 7 H s
104 4.815310 4 C pz 46 3.845716 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913336D-01
MO Center= 7.1D-02, 4.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.900281 4 C s 159 -28.661907 6 C s
131 17.987794 5 C px 43 -14.196982 2 C s
132 -11.331750 5 C py 102 11.219284 4 C px
285 10.225316 11 N s 130 -9.685751 5 C s
162 9.177119 6 C pz 198 -6.811256 8 C s
Vector 75 Occ=0.000000D+00 E= 1.985899D-01
MO Center= -3.1D-01, 2.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.776233 4 C s 159 -19.933237 6 C s
198 18.160689 8 C s 130 -11.313660 5 C s
131 8.454762 5 C px 43 -7.200374 2 C s
162 6.482028 6 C pz 104 5.669750 4 C pz
178 -5.248283 7 H s 102 4.786597 4 C px
Vector 76 Occ=0.000000D+00 E= 2.053904D-01
MO Center= 1.9D-01, -1.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.547385 4 C s 43 -18.402455 2 C s
198 -16.638787 8 C s 161 -12.308704 6 C py
131 9.137843 5 C px 130 9.072084 5 C s
162 6.747588 6 C pz 133 5.723606 5 C pz
159 -4.912636 6 C s 132 -4.883306 5 C py
Vector 77 Occ=0.000000D+00 E= 2.096368D-01
MO Center= 1.1D+00, -7.5D-02, -3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.462191 8 C s 101 10.484871 4 C s
162 7.393769 6 C pz 43 -7.284657 2 C s
161 6.851754 6 C py 159 -6.624978 6 C s
285 -6.370134 11 N s 178 -5.961176 7 H s
199 5.373852 8 C px 160 4.635923 6 C px
Vector 78 Occ=0.000000D+00 E= 2.158887D-01
MO Center= -7.5D-02, 4.5D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.288634 4 C s 43 -17.279460 2 C s
198 -10.155900 8 C s 104 9.849782 4 C pz
132 -8.569726 5 C py 133 -8.194557 5 C pz
130 5.624872 5 C s 334 5.581621 15 H s
344 -4.912558 16 H s 200 -4.027419 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242647D-01
MO Center= 1.2D-01, 4.0D-01, 5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.549193 8 C s 159 -15.624547 6 C s
130 -13.380023 5 C s 161 12.749886 6 C py
101 12.414067 4 C s 285 -6.095181 11 N s
200 6.008615 8 C py 103 5.448536 4 C py
43 -4.343205 2 C s 160 4.090669 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289716D-01
MO Center= -3.6D-01, -6.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.385322 4 C s 159 -8.726637 6 C s
198 -7.722048 8 C s 161 -7.457834 6 C py
131 7.099238 5 C px 133 6.039432 5 C pz
102 5.251081 4 C px 178 4.690049 7 H s
162 -4.298305 6 C pz 194 3.456405 8 C s
Vector 81 Occ=0.000000D+00 E= 2.374410D-01
MO Center= 7.1D-01, -1.6D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.004307 6 C s 198 -11.876073 8 C s
43 11.401952 2 C s 101 -11.085970 4 C s
130 9.905928 5 C s 161 -6.521998 6 C py
126 -4.402368 5 C s 103 4.331884 4 C py
104 -4.158273 4 C pz 285 -3.824754 11 N s
Vector 82 Occ=0.000000D+00 E= 2.413503D-01
MO Center= -3.7D-01, 1.0D+00, -6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.606406 2 C s 130 -19.479165 5 C s
159 -15.487817 6 C s 131 13.041973 5 C px
102 11.314260 4 C px 104 -9.936206 4 C pz
46 -9.138918 2 C pz 198 8.815128 8 C s
101 -6.366992 4 C s 44 5.878106 2 C px
Vector 83 Occ=0.000000D+00 E= 2.504337D-01
MO Center= 4.4D-01, -2.8D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.598709 6 C s 101 -15.167273 4 C s
130 11.102036 5 C s 285 -10.648698 11 N s
132 -6.508044 5 C py 103 6.463585 4 C py
198 -6.204932 8 C s 178 -5.872636 7 H s
43 5.782092 2 C s 160 5.767082 6 C px
Vector 84 Occ=0.000000D+00 E= 2.619760D-01
MO Center= 1.4D-01, -3.5D-02, -5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.854773 8 C s 43 -9.457747 2 C s
101 8.017929 4 C s 162 6.861744 6 C pz
178 -6.651057 7 H s 104 5.764159 4 C pz
161 4.925999 6 C py 155 4.521759 6 C s
159 -3.954608 6 C s 126 -3.776220 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710140D-01
MO Center= -3.7D-02, -9.9D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -29.047314 8 C s 159 26.994649 6 C s
101 -24.393223 4 C s 130 20.814018 5 C s
200 -8.311657 8 C py 285 -7.544471 11 N s
43 6.169294 2 C s 126 5.503340 5 C s
161 -5.215228 6 C py 227 4.323231 9 O s
Vector 86 Occ=0.000000D+00 E= 2.731848D-01
MO Center= -6.2D-01, -1.8D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.196479 4 C s 159 -18.719442 6 C s
43 -15.334364 2 C s 131 7.764898 5 C px
132 -7.395872 5 C py 103 7.011177 4 C py
130 -6.919786 5 C s 104 6.260402 4 C pz
285 6.163914 11 N s 324 5.584225 14 H s
Vector 87 Occ=0.000000D+00 E= 2.782575D-01
MO Center= 4.4D-01, -4.6D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.917998 4 C s 159 -18.244740 6 C s
43 -16.965262 2 C s 285 16.188616 11 N s
198 15.773301 8 C s 160 -14.265380 6 C px
130 -12.681464 5 C s 162 12.217357 6 C pz
199 8.770924 8 C px 161 6.764716 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831456D-01
MO Center= 4.6D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.103182 4 C s 159 -19.429827 6 C s
198 13.548489 8 C s 130 -11.061197 5 C s
43 -8.019997 2 C s 162 7.215281 6 C pz
200 6.340169 8 C py 131 5.796914 5 C px
161 5.643819 6 C py 132 -4.110641 5 C py
Vector 89 Occ=0.000000D+00 E= 2.866003D-01
MO Center= -5.4D-02, 1.7D-01, 6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.930399 8 C s 130 -8.241355 5 C s
159 -7.784320 6 C s 161 6.030405 6 C py
103 -5.826121 4 C py 43 4.962218 2 C s
131 -4.273307 5 C px 126 -4.220479 5 C s
133 -3.684516 5 C pz 285 3.552333 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912727D-01
MO Center= -1.2D+00, 1.4D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.957946 4 C s 159 -16.567415 6 C s
198 15.571170 8 C s 130 -11.462525 5 C s
43 -11.341238 2 C s 160 6.581204 6 C px
161 5.767873 6 C py 200 4.471917 8 C py
303 3.592916 12 H s 16 3.267495 1 O py
Vector 91 Occ=0.000000D+00 E= 2.983117D-01
MO Center= -1.4D-01, -1.2D+00, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.583290 4 C s 159 -8.440077 6 C s
285 7.404982 11 N s 162 7.018805 6 C pz
130 -5.811008 5 C s 303 -3.763032 12 H s
14 3.270583 1 O s 199 -3.248532 8 C px
201 -3.234606 8 C pz 43 -3.165263 2 C s
Vector 92 Occ=0.000000D+00 E= 3.041127D-01
MO Center= -9.8D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.188220 4 C s 43 -29.558565 2 C s
159 -20.252129 6 C s 198 9.607511 8 C s
104 8.403389 4 C pz 46 6.991637 2 C pz
103 -6.243904 4 C py 162 6.060783 6 C pz
324 -5.132783 14 H s 45 4.911898 2 C py
Vector 93 Occ=0.000000D+00 E= 3.141232D-01
MO Center= -5.0D-01, 2.0D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.191102 8 C s 101 14.055742 4 C s
43 -12.153428 2 C s 159 -10.532294 6 C s
160 -9.445354 6 C px 161 8.159035 6 C py
162 7.563411 6 C pz 130 -6.960371 5 C s
103 5.285149 4 C py 39 4.707082 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165546D-01
MO Center= -8.0D-01, -4.4D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.491389 4 C s 159 -9.129869 6 C s
162 7.661633 6 C pz 102 6.829537 4 C px
131 5.842991 5 C px 103 -4.665605 4 C py
201 -4.592591 8 C pz 314 4.097927 13 H s
285 -3.410561 11 N s 161 -3.227812 6 C py
Vector 95 Occ=0.000000D+00 E= 3.217564D-01
MO Center= -8.4D-01, -2.3D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.220905 8 C s 101 14.209903 4 C s
159 -12.350533 6 C s 160 9.780675 6 C px
130 -8.846046 5 C s 161 6.297757 6 C py
285 -6.297123 11 N s 256 -5.451672 10 O s
103 4.208709 4 C py 303 -3.208477 12 H s
Vector 96 Occ=0.000000D+00 E= 3.327325D-01
MO Center= -1.3D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.749997 4 C s 159 -10.162522 6 C s
178 6.904530 7 H s 162 -5.402318 6 C pz
198 4.939998 8 C s 102 4.280881 4 C px
160 4.230149 6 C px 46 -4.042000 2 C pz
285 -3.896377 11 N s 334 -3.347564 15 H s
Vector 97 Occ=0.000000D+00 E= 3.409924D-01
MO Center= -4.4D-01, 5.5D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.683698 11 N s 43 15.509808 2 C s
130 -10.146973 5 C s 160 -9.265872 6 C px
131 7.116241 5 C px 159 -6.770739 6 C s
303 5.705130 12 H s 104 -4.954530 4 C pz
102 4.849907 4 C px 14 -4.545709 1 O s
Vector 98 Occ=0.000000D+00 E= 3.548981D-01
MO Center= -3.8D-01, 7.4D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.199358 2 C s 130 -6.846205 5 C s
72 -6.365691 3 O s 101 -5.029057 4 C s
159 -4.428579 6 C s 131 4.214237 5 C px
324 4.064853 14 H s 102 4.012958 4 C px
103 3.833160 4 C py 162 3.790323 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.617577D-01
MO Center= -4.2D-02, 2.9D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.830525 5 C s 43 -23.330882 2 C s
159 22.555587 6 C s 198 -21.877546 8 C s
101 17.612997 4 C s 178 -7.379088 7 H s
46 7.129662 2 C pz 132 -6.947872 5 C py
161 -6.730242 6 C py 177 -6.372008 7 H s
Vector 100 Occ=0.000000D+00 E= 3.670001D-01
MO Center= 1.5D-01, -3.1D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.947318 4 C s 159 -12.462963 6 C s
198 -10.439909 8 C s 285 7.771862 11 N s
256 7.662046 10 O s 43 -7.555666 2 C s
131 7.066182 5 C px 102 6.205994 4 C px
132 -5.121881 5 C py 162 4.684929 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.813950D-01
MO Center= -7.3D-01, 6.9D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.928981 5 C s 198 -10.932583 8 C s
159 10.743355 6 C s 43 9.128804 2 C s
161 -8.025186 6 C py 162 -7.445116 6 C pz
14 -7.088051 1 O s 103 -6.822157 4 C py
132 6.020922 5 C py 133 5.143865 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.859701D-01
MO Center= 2.4D-01, -6.9D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.700082 4 C s 159 -21.167615 6 C s
198 -16.691112 8 C s 256 15.104877 10 O s
285 12.340425 11 N s 131 10.985343 5 C px
102 8.812898 4 C px 130 -8.175854 5 C s
162 7.624215 6 C pz 353 -7.596136 17 H s
Vector 103 Occ=0.000000D+00 E= 3.925927D-01
MO Center= -1.1D-01, -3.2D-01, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.846913 4 C s 43 -16.983464 2 C s
159 -12.204014 6 C s 198 -10.300922 8 C s
14 8.211840 1 O s 131 6.375463 5 C px
303 -6.371322 12 H s 39 -6.114006 2 C s
285 6.097144 11 N s 133 6.031200 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.957356D-01
MO Center= -5.8D-01, 2.3D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.807183 4 C s 159 -23.403896 6 C s
131 13.757740 5 C px 285 13.691871 11 N s
102 12.161987 4 C px 14 -10.804723 1 O s
198 -10.582426 8 C s 130 -9.916951 5 C s
43 9.500385 2 C s 132 -6.872995 5 C py
Vector 105 Occ=0.000000D+00 E= 4.146881D-01
MO Center= -2.1D-02, -4.2D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.157620 2 C s 285 -13.556067 11 N s
101 -12.161971 4 C s 14 -10.183676 1 O s
160 8.516964 6 C px 256 5.875743 10 O s
199 -5.677058 8 C px 303 5.638628 12 H s
46 -4.358053 2 C pz 104 -4.053979 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.293379D-01
MO Center= -2.8D-01, 3.0D-01, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.057580 2 C s 130 -9.352722 5 C s
159 -8.760240 6 C s 103 7.806336 4 C py
39 6.127962 2 C s 131 6.004478 5 C px
314 -5.563377 13 H s 227 5.267773 9 O s
162 4.988641 6 C pz 14 -4.668946 1 O s
Vector 107 Occ=0.000000D+00 E= 4.402108D-01
MO Center= -9.9D-02, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.652880 8 C s 159 24.083463 6 C s
101 -20.618869 4 C s 130 17.945170 5 C s
97 -9.832176 4 C s 131 -8.003475 5 C px
200 -6.265554 8 C py 161 -5.281681 6 C py
227 5.067927 9 O s 39 4.045382 2 C s
Vector 108 Occ=0.000000D+00 E= 4.486668D-01
MO Center= 4.8D-01, 2.6D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.955498 8 C s 132 7.275923 5 C py
101 -7.226269 4 C s 126 6.235963 5 C s
194 6.147557 8 C s 285 -6.010020 11 N s
227 -5.964624 9 O s 200 5.850544 8 C py
161 5.501860 6 C py 256 -5.462474 10 O s
Vector 109 Occ=0.000000D+00 E= 4.556734D-01
MO Center= -4.6D-01, 6.4D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.263798 6 C s 72 7.093590 3 O s
101 -7.028302 4 C s 43 -6.268835 2 C s
155 6.071456 6 C s 39 -4.781605 2 C s
103 4.586688 4 C py 162 4.606519 6 C pz
130 4.171831 5 C s 133 -3.747302 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.696409D-01
MO Center= -7.3D-02, 8.8D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.503582 6 C s 43 7.312052 2 C s
194 -6.335674 8 C s 133 -4.892499 5 C pz
39 4.655226 2 C s 227 4.089835 9 O s
14 -4.058378 1 O s 72 -3.961935 3 O s
162 3.903045 6 C pz 103 -3.840525 4 C py
Vector 111 Occ=0.000000D+00 E= 4.786730D-01
MO Center= -7.3D-01, 2.6D-01, -3.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.390626 2 C s 198 10.651457 8 C s
227 -7.830561 9 O s 14 -7.610738 1 O s
39 7.542712 2 C s 159 -6.619311 6 C s
155 6.243925 6 C s 97 6.139232 4 C s
130 -5.298722 5 C s 72 -4.677452 3 O s
Vector 112 Occ=0.000000D+00 E= 4.821324D-01
MO Center= 2.3D-01, 1.5D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.912895 4 C s 43 -14.112222 2 C s
159 -9.134606 6 C s 133 7.709089 5 C pz
161 -5.409352 6 C py 198 -5.093444 8 C s
344 5.100252 16 H s 126 -4.907864 5 C s
39 -4.739910 2 C s 103 -4.738845 4 C py
Vector 113 Occ=0.000000D+00 E= 4.994651D-01
MO Center= 2.2D-03, -9.6D-02, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.355491 8 C s 130 -14.131127 5 C s
159 -11.939839 6 C s 227 -8.444246 9 O s
194 8.273150 8 C s 161 8.076967 6 C py
43 6.079403 2 C s 200 5.573112 8 C py
285 5.214297 11 N s 256 -4.968937 10 O s
Vector 114 Occ=0.000000D+00 E= 5.211098D-01
MO Center= 1.8D+00, 1.3D-01, -2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.794567 5 C s 43 8.749288 2 C s
194 7.083734 8 C s 155 -6.391673 6 C s
373 -5.119127 19 H s 256 -4.971798 10 O s
198 4.214155 8 C s 130 -3.892302 5 C s
14 -3.661266 1 O s 39 3.499978 2 C s
center of mass
--------------
x = -0.13373912 y = -0.01715501 z = 0.08168593
moments of inertia (a.u.)
------------------
1491.194563351763 549.726366278567 441.056103014017
549.726366278567 1571.802799132490 -311.293862320692
441.056103014017 -311.293862320692 2271.009101986051
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.256298 3.171472 3.171472 -4.086645
1 0 1 0 0.143997 -0.860142 -0.860142 1.864281
1 0 0 1 -1.056105 -1.808568 -1.808568 2.561032
2 2 0 0 -41.144804 -343.163459 -343.163459 645.182115
2 1 1 0 4.307899 141.454716 141.454716 -278.601533
2 1 0 1 5.915212 114.586141 114.586141 -223.257070
2 0 2 0 -54.500345 -312.527620 -312.527620 570.554894
2 0 1 1 -6.602412 -77.202467 -77.202467 147.802522
2 0 0 2 -46.911646 -131.830960 -131.830960 216.750273
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387173 0.239755 2.761307 0.000033 0.000007 0.000010
2 C -3.045937 2.389923 1.452805 0.000008 0.000004 0.000017
3 O -3.441905 4.419423 2.400329 -0.000038 -0.000012 -0.000024
4 C -2.088421 2.094496 -1.250268 -0.000004 0.000038 0.000017
5 C 0.810897 1.961314 -1.413992 0.000021 -0.000001 0.000018
6 C 2.118311 -0.190774 0.057736 -0.000003 0.000017 -0.000008
7 H 1.721247 0.038350 2.068000 -0.000007 -0.000000 0.000001
8 C 1.034427 -2.779255 -0.696640 0.000228 -0.000057 -0.000120
9 O -1.071520 -3.466649 -0.109622 -0.000082 -0.000025 0.000024
10 O 2.568936 -4.202333 -2.073785 -0.000096 0.000075 0.000074
11 N 4.852073 -0.175282 -0.457358 -0.000018 0.000002 0.000046
12 H -2.854989 -1.231573 1.766458 -0.000018 -0.000002 -0.000002
13 H -2.706714 3.761380 -2.281466 0.000024 0.000004 -0.000009
14 H -2.936679 0.441388 -2.134452 -0.000027 0.000006 -0.000028
15 H 1.594810 3.734735 -0.709212 0.000009 -0.000002 -0.000020
16 H 1.345448 1.808287 -3.402954 -0.000008 -0.000029 0.000009
17 H 4.155842 -3.232626 -2.182749 -0.000019 -0.000006 0.000009
18 H 5.880596 -0.489805 1.122534 -0.000005 0.000001 -0.000014
19 H 5.426916 1.485324 -1.207303 0.000000 -0.000020 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.07 |
----------------------------------------
| WALL | 0.01 | 11.10 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -551.83518341 -1.0D-06 0.00015 0.00002 0.00169 0.00615 1819.8
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34414 0.00001
2 Stretch 1 12 0.98116 -0.00000
3 Stretch 2 3 1.20363 -0.00002
4 Stretch 2 4 1.52553 0.00002
5 Stretch 4 5 1.53831 0.00003
6 Stretch 4 13 1.08761 -0.00000
7 Stretch 4 14 1.08888 0.00002
8 Stretch 5 6 1.54342 -0.00000
9 Stretch 5 15 1.09173 -0.00001
10 Stretch 5 16 1.09287 -0.00001
11 Stretch 6 7 1.09110 0.00000
12 Stretch 6 8 1.53772 -0.00000
13 Stretch 6 11 1.47212 -0.00002
14 Stretch 8 9 1.21274 0.00009
15 Stretch 8 10 1.32573 -0.00015
16 Stretch 10 17 0.98582 -0.00002
17 Stretch 11 18 1.01139 -0.00002
18 Stretch 11 19 1.01106 -0.00001
19 Bend 1 2 3 121.15318 -0.00000
20 Bend 1 2 4 116.16127 0.00001
21 Bend 2 1 12 110.90215 0.00001
22 Bend 2 4 5 112.87810 0.00001
23 Bend 2 4 13 106.70323 0.00000
24 Bend 2 4 14 110.38398 -0.00000
25 Bend 3 2 4 122.67453 -0.00000
26 Bend 4 5 6 116.90180 0.00002
27 Bend 4 5 15 108.68404 -0.00000
28 Bend 4 5 16 108.40839 -0.00000
29 Bend 5 4 13 107.99517 -0.00001
30 Bend 5 4 14 110.49606 -0.00000
31 Bend 5 6 7 108.88371 -0.00000
32 Bend 5 6 8 111.04349 0.00000
33 Bend 5 6 11 110.05746 0.00001
34 Bend 6 5 15 106.95168 -0.00000
35 Bend 6 5 16 108.37684 -0.00001
36 Bend 6 8 9 122.91830 -0.00001
37 Bend 6 8 10 114.84896 0.00001
38 Bend 6 11 18 112.01539 0.00001
39 Bend 6 11 19 111.91171 0.00000
40 Bend 7 6 8 106.27588 0.00001
41 Bend 7 6 11 111.66301 -0.00000
42 Bend 8 6 11 108.87077 -0.00001
43 Bend 8 10 17 104.96533 -0.00001
44 Bend 9 8 10 122.22714 -0.00001
45 Bend 13 4 14 108.17713 -0.00000
46 Bend 15 5 16 107.11834 0.00000
47 Bend 18 11 19 107.79339 -0.00000
48 Torsion 1 2 4 5 -86.72866 0.00001
49 Torsion 1 2 4 13 154.80074 0.00001
50 Torsion 1 2 4 14 37.48086 0.00001
51 Torsion 2 4 5 6 58.88895 -0.00000
52 Torsion 2 4 5 15 -62.22302 -0.00001
53 Torsion 2 4 5 16 -178.32868 -0.00001
54 Torsion 3 2 1 12 -175.47986 -0.00001
55 Torsion 3 2 4 5 92.07536 0.00001
56 Torsion 3 2 4 13 -26.39525 0.00001
57 Torsion 3 2 4 14 -143.71512 0.00001
58 Torsion 4 2 1 12 3.34377 -0.00001
59 Torsion 4 5 6 7 -61.81726 0.00000
60 Torsion 4 5 6 8 54.86057 0.00001
61 Torsion 4 5 6 11 175.48386 0.00000
62 Torsion 5 6 8 9 -70.89029 -0.00000
63 Torsion 5 6 8 10 108.26477 -0.00000
64 Torsion 5 6 11 18 138.39859 -0.00000
65 Torsion 5 6 11 19 17.20542 -0.00000
66 Torsion 6 5 4 13 176.60340 0.00001
67 Torsion 6 5 4 14 -65.25906 -0.00000
68 Torsion 6 8 10 17 3.77333 0.00000
69 Torsion 7 6 5 15 60.20105 0.00000
70 Torsion 7 6 5 16 175.38409 0.00000
71 Torsion 7 6 8 9 47.37677 0.00000
72 Torsion 7 6 8 10 -133.46817 -0.00000
73 Torsion 7 6 11 18 17.35099 0.00000
74 Torsion 7 6 11 19 -103.84219 -0.00000
75 Torsion 8 6 5 15 176.87888 0.00001
76 Torsion 8 6 5 16 -67.93808 0.00001
77 Torsion 8 6 11 18 -99.67901 0.00000
78 Torsion 8 6 11 19 139.12781 -0.00000
79 Torsion 9 8 6 11 167.78765 -0.00000
80 Torsion 9 8 10 17 -177.06513 -0.00000
81 Torsion 10 8 6 11 -13.05729 -0.00001
82 Torsion 11 6 5 15 -62.49783 0.00000
83 Torsion 11 6 5 16 52.68522 0.00000
84 Torsion 13 4 5 15 55.49143 0.00000
85 Torsion 13 4 5 16 -60.61423 0.00000
86 Torsion 14 4 5 15 173.62898 -0.00001
87 Torsion 14 4 5 16 57.52331 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14548E-06
Largest S eigenvalue : 6.14548E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1801.1
Time prior to 1st pass: 1801.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351828066 -1.12D+03 1.18D-05 7.41D-06 1806.7
d= 0,ls=0.0,diis 2 -551.8351805576 2.25D-06 2.63D-05 3.34D-05 1812.3
d= 0,ls=0.0,diis 3 -551.8351676357 1.29D-05 1.85D-05 1.78D-04 1818.0
d= 0,ls=0.0,diis 4 -551.8351835307 -1.59D-05 2.35D-07 1.78D-08 1823.6
d= 0,ls=0.0,diis 5 -551.8351835320 -1.30D-09 7.96D-08 3.11D-09 1829.2
Total DFT energy = -551.835183532010
One electron energy = -1880.951546754284
Coulomb energy = 832.339143501295
Exchange-Corr. energy = -71.874279034271
Nuclear repulsion energy = 568.651498755249
Numeric. integr. density = 78.000040030116
Total iterative time = 28.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020417D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452873 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138542D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408402 10 O s 252 0.252241 10 O s
219 0.249034 9 O s 190 0.226986 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099435D+00
MO Center= -1.7D+00, 8.3D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.401161 1 O s 64 0.260851 3 O s
10 0.244806 1 O s 35 0.230122 2 C s
68 0.156764 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056542D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413806 9 O s 248 -0.305564 10 O s
223 0.300088 9 O s 252 -0.194653 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018665D+00
MO Center= -1.7D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402585 3 O s 6 -0.331119 1 O s
68 0.278252 3 O s 10 -0.210905 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484321D-01
MO Center= 2.2D+00, -1.6D-02, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433079 11 N s 151 0.224691 6 C s
281 0.223141 11 N s 273 -0.150518 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253386D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313984 5 C s 93 0.263974 4 C s
277 -0.175482 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434786D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294917 6 C s 93 -0.264021 4 C s
277 -0.163373 11 N s 190 0.155595 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735669D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297804 5 C s 190 -0.188742 8 C s
93 -0.175160 4 C s 35 -0.157142 2 C s
Vector 19 Occ=2.000000D+00 E=-6.366608D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.267889 10 O px 190 -0.198061 8 C s
245 0.183233 10 O px 253 0.175595 10 O px
Vector 20 Occ=2.000000D+00 E=-6.112241D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288268 1 O py 35 0.241616 2 C s
4 0.197029 1 O py 12 0.184116 1 O py
Vector 21 Occ=2.000000D+00 E=-5.653899D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157358 8 C s
Vector 22 Occ=2.000000D+00 E=-5.519450D-01
MO Center= 1.4D+00, 1.5D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168603 11 N pz 362 0.167297 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287450D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205303 11 N px 152 0.188623 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128433D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172529 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998454D-01
MO Center= 1.2D-01, -4.2D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.186310 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781886D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192398 8 C px 223 0.183381 9 O s
220 -0.170629 9 O px 251 0.156101 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629240D-01
MO Center= -4.6D-01, -1.0D-01, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.242959 4 C s 159 -0.183885 6 C s
9 -0.154080 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572166D-01
MO Center= -8.1D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163216 3 O s 36 0.159903 2 C px
Vector 29 Occ=2.000000D+00 E=-4.464807D-01
MO Center= -5.9D-01, 9.0D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.182021 3 O s 66 0.168813 3 O py
250 0.150973 10 O py
Vector 30 Occ=2.000000D+00 E=-4.231782D-01
MO Center= -4.9D-02, -1.1D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145621 5 C pz 251 0.132576 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.085282D-01
MO Center= -2.3D-01, 6.0D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.217979 6 C s 198 -0.204581 8 C s
130 0.201015 5 C s 250 0.174915 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977563D-01
MO Center= -9.8D-02, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.169006 8 C s
Vector 33 Occ=2.000000D+00 E=-3.877065D-01
MO Center= -1.1D-01, 4.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188468 5 C px 94 0.175092 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641456D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244132 1 O pz 13 0.195230 1 O pz
5 0.169275 1 O pz 10 0.164920 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513643D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.328420 4 C s 159 -0.304985 6 C s
222 -0.262854 9 O pz 251 0.247750 10 O pz
226 -0.232431 9 O pz 255 0.227116 10 O pz
130 -0.192394 5 C s 218 -0.179558 9 O pz
247 0.168913 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351654D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.196715 11 N pz 279 0.195125 11 N py
283 0.193095 11 N py 221 0.190928 9 O py
284 0.185719 11 N pz 225 0.178295 9 O py
281 -0.159523 11 N s
Vector 37 Occ=2.000000D+00 E=-3.198969D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280849 3 O px 7 0.264797 1 O px
11 0.254352 1 O px 69 -0.242841 3 O px
61 -0.192020 3 O px 3 0.181617 1 O px
Vector 38 Occ=2.000000D+00 E=-2.987455D-01
MO Center= 6.2D-01, -8.4D-01, -9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253770 9 O py 225 0.240990 9 O py
217 0.176194 9 O py 279 -0.164058 11 N py
283 -0.157566 11 N py
Vector 39 Occ=2.000000D+00 E=-2.760472D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.439950 4 C s 67 -0.346566 3 O pz
71 -0.315481 3 O pz 159 -0.255884 6 C s
63 -0.240001 3 O pz 43 -0.191265 2 C s
Vector 40 Occ=0.000000D+00 E=-3.804540D-02
MO Center= 2.2D+00, 2.2D-01, -2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.381374 6 C s 130 1.171741 5 C s
43 1.110416 2 C s 364 -0.757475 18 H s
160 0.691208 6 C px 334 -0.633309 15 H s
178 -0.602296 7 H s 374 -0.585991 19 H s
155 0.486540 6 C s 281 0.458625 11 N s
Vector 41 Occ=0.000000D+00 E=-3.257420D-02
MO Center= 1.3D+00, -9.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.615951 6 C s 374 -0.538450 19 H s
364 -0.509022 18 H s 130 0.484742 5 C s
160 0.402980 6 C px 197 -0.372709 8 C pz
162 -0.370085 6 C pz 281 0.370470 11 N s
178 0.362792 7 H s 344 -0.338363 16 H s
Vector 42 Occ=0.000000D+00 E=-1.458474D-02
MO Center= 1.4D-01, 9.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.855811 4 C s 344 -1.635332 16 H s
198 1.275656 8 C s 314 -1.104746 13 H s
159 -1.013193 6 C s 178 0.841040 7 H s
364 0.805049 18 H s 133 -0.771067 5 C pz
161 0.549000 6 C py 162 -0.433308 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.679713D-04
MO Center= 1.4D+00, 4.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.252003 8 C s 374 1.669335 19 H s
178 -1.573037 7 H s 130 -1.222658 5 C s
334 1.125576 15 H s 324 -1.085617 14 H s
162 0.954054 6 C pz 161 0.914584 6 C py
133 -0.869099 5 C pz 200 0.769184 8 C py
Vector 44 Occ=0.000000D+00 E= 6.083362D-03
MO Center= -1.1D+00, 1.4D+00, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.773395 4 C s 198 2.049566 8 C s
178 -1.520292 7 H s 314 -1.497315 13 H s
43 1.216672 2 C s 131 1.212525 5 C px
334 -1.057031 15 H s 159 -1.033267 6 C s
162 0.897178 6 C pz 103 0.758551 4 C py
Vector 45 Occ=0.000000D+00 E= 6.701036D-03
MO Center= 1.6D+00, -3.4D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.420995 8 C s 354 -1.935761 17 H s
159 -1.843574 6 C s 130 -1.796858 5 C s
344 -1.298452 16 H s 161 1.191089 6 C py
178 1.125437 7 H s 334 1.029564 15 H s
199 0.950495 8 C px 314 0.920693 13 H s
Vector 46 Occ=0.000000D+00 E= 2.717923D-02
MO Center= 1.1D+00, 4.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.387827 4 C s 159 -3.480567 6 C s
160 2.554748 6 C px 364 -2.229951 18 H s
178 2.113128 7 H s 314 -1.861768 13 H s
334 1.782058 15 H s 132 -1.650469 5 C py
43 -1.565579 2 C s 131 1.252858 5 C px
Vector 47 Occ=0.000000D+00 E= 3.211744D-02
MO Center= -3.5D-01, 3.7D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.764815 6 C s 101 6.486281 4 C s
130 -4.236570 5 C s 324 -3.652562 14 H s
344 2.959240 16 H s 103 -2.840362 4 C py
314 2.819220 13 H s 198 2.790292 8 C s
374 -2.212260 19 H s 131 1.863267 5 C px
Vector 48 Occ=0.000000D+00 E= 3.393718D-02
MO Center= 8.9D-01, 4.1D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.078695 16 H s 198 3.824621 8 C s
314 -3.122381 13 H s 334 -2.722709 15 H s
130 -2.589925 5 C s 43 2.379887 2 C s
133 2.327099 5 C pz 178 2.333796 7 H s
101 -2.220296 4 C s 354 -2.211225 17 H s
Vector 49 Occ=0.000000D+00 E= 4.391603D-02
MO Center= 2.5D-01, -5.6D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.034322 2 C s 101 -5.934241 4 C s
198 5.872601 8 C s 130 -4.515566 5 C s
334 3.881090 15 H s 324 3.315848 14 H s
161 3.198830 6 C py 103 2.773858 4 C py
314 -2.406152 13 H s 304 -2.334686 12 H s
Vector 50 Occ=0.000000D+00 E= 5.241976D-02
MO Center= 2.4D-01, -8.0D-02, -1.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.874486 5 C px 43 3.748429 2 C s
334 3.579438 15 H s 178 -3.477506 7 H s
132 -3.184240 5 C py 324 3.052177 14 H s
162 2.710929 6 C pz 103 2.639090 4 C py
102 2.469033 4 C px 160 -2.286285 6 C px
Vector 51 Occ=0.000000D+00 E= 6.098913D-02
MO Center= 4.2D-01, 5.8D-01, 2.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.232043 2 C s 285 -4.438513 11 N s
160 3.528535 6 C px 101 -3.401954 4 C s
159 3.238101 6 C s 314 2.920403 13 H s
364 -2.737576 18 H s 344 -2.708266 16 H s
130 2.533914 5 C s 131 2.452374 5 C px
Vector 52 Occ=0.000000D+00 E= 7.358334D-02
MO Center= 9.6D-01, 2.1D-01, 9.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.676851 11 N s 178 4.784868 7 H s
101 -4.708345 4 C s 160 -4.241915 6 C px
130 -3.138823 5 C s 374 3.059524 19 H s
131 -2.900096 5 C px 162 -2.406897 6 C pz
198 -2.224117 8 C s 200 -1.719570 8 C py
Vector 53 Occ=0.000000D+00 E= 8.257728D-02
MO Center= -9.0D-01, 6.3D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.268609 4 C s 43 -10.131287 2 C s
45 3.199219 2 C py 104 2.986493 4 C pz
46 2.847671 2 C pz 159 -2.829449 6 C s
103 -2.724917 4 C py 200 -2.696261 8 C py
160 -2.602605 6 C px 324 -2.576840 14 H s
Vector 54 Occ=0.000000D+00 E= 8.511225D-02
MO Center= 1.7D-01, -3.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.780510 4 C s 159 -8.119765 6 C s
160 -5.670403 6 C px 43 -4.353539 2 C s
131 3.701858 5 C px 285 3.501415 11 N s
130 -3.425305 5 C s 324 3.433591 14 H s
314 -3.036367 13 H s 178 2.185951 7 H s
Vector 55 Occ=0.000000D+00 E= 8.777439D-02
MO Center= 7.4D-02, 4.4D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.730265 8 C s 43 6.212506 2 C s
161 5.152644 6 C py 104 -4.861993 4 C pz
130 -3.833524 5 C s 324 -2.608798 14 H s
101 -2.558262 4 C s 199 2.343953 8 C px
159 -2.218159 6 C s 200 2.007512 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247773D-02
MO Center= 3.7D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.428649 8 C s 159 -7.324674 6 C s
130 -6.689037 5 C s 200 4.478788 8 C py
43 4.381118 2 C s 101 3.688547 4 C s
102 2.048136 4 C px 201 1.823998 8 C pz
160 1.721657 6 C px 227 -1.620806 9 O s
Vector 57 Occ=0.000000D+00 E= 9.851939D-02
MO Center= -4.0D-01, 6.9D-01, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.050199 8 C s 43 8.723142 2 C s
101 -8.314700 4 C s 130 -5.274466 5 C s
161 5.162866 6 C py 46 -3.665107 2 C pz
200 2.565094 8 C py 314 -2.302754 13 H s
131 -2.184049 5 C px 104 -1.856969 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.025167D-01
MO Center= 1.2D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.572576 4 C s 131 5.438674 5 C px
334 -4.561781 15 H s 159 -4.302861 6 C s
43 3.859917 2 C s 198 3.844841 8 C s
344 -3.845561 16 H s 314 -2.709305 13 H s
103 2.413972 4 C py 178 1.949733 7 H s
Vector 59 Occ=0.000000D+00 E= 1.057026D-01
MO Center= 1.6D-01, -4.8D-01, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.745378 4 C s 159 -14.820870 6 C s
198 12.536741 8 C s 130 -10.561947 5 C s
162 7.503919 6 C pz 160 -6.156742 6 C px
285 5.260590 11 N s 131 5.118337 5 C px
43 -4.694400 2 C s 178 -4.601230 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102818D-01
MO Center= 8.5D-01, 4.8D-02, 9.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.267513 6 C s 101 -12.183572 4 C s
130 9.556435 5 C s 43 8.936419 2 C s
178 -7.671434 7 H s 198 -5.141425 8 C s
162 3.973572 6 C pz 131 -3.391132 5 C px
102 -2.610178 4 C px 200 -2.398329 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178486D-01
MO Center= 6.4D-01, -7.2D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.975666 8 C s 43 -10.911935 2 C s
161 7.677373 6 C py 159 -6.475754 6 C s
101 6.086001 4 C s 104 5.688534 4 C pz
131 -5.376020 5 C px 130 -5.346290 5 C s
133 -4.780876 5 C pz 178 4.273120 7 H s
Vector 62 Occ=0.000000D+00 E= 1.285700D-01
MO Center= -2.6D-01, 1.2D+00, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.609346 4 C s 178 -7.478809 7 H s
162 6.600506 6 C pz 334 6.470327 15 H s
132 -6.021738 5 C py 133 -5.081624 5 C pz
344 -4.963977 16 H s 198 -4.157058 8 C s
131 4.017517 5 C px 44 2.952149 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302780D-01
MO Center= 9.0D-02, 5.2D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.455842 8 C s 159 -16.413901 6 C s
130 -14.785686 5 C s 101 9.139708 4 C s
161 7.798117 6 C py 103 -6.151636 4 C py
200 5.856615 8 C py 314 5.845305 13 H s
334 -5.445861 15 H s 132 4.900267 5 C py
Vector 64 Occ=0.000000D+00 E= 1.337082D-01
MO Center= 3.1D-01, 3.3D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.967574 6 C s 43 -7.862734 2 C s
131 -7.792007 5 C px 102 -6.485144 4 C px
130 6.245170 5 C s 285 -5.842861 11 N s
101 -5.779607 4 C s 160 5.727245 6 C px
46 5.257934 2 C pz 103 4.588845 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376377D-01
MO Center= 6.0D-01, 2.8D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.207410 4 C s 162 5.214113 6 C pz
344 -4.161749 16 H s 160 3.911463 6 C px
324 -3.815391 14 H s 178 -3.584110 7 H s
133 -3.462100 5 C pz 354 3.119150 17 H s
45 3.034315 2 C py 199 -2.946172 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415505D-01
MO Center= -7.5D-01, 3.1D-02, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.476197 8 C s 324 10.674734 14 H s
161 9.521546 6 C py 133 -6.802496 5 C pz
130 -6.314287 5 C s 199 5.225021 8 C px
43 -5.039408 2 C s 103 4.890920 4 C py
344 -4.883554 16 H s 178 -4.775681 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442516D-01
MO Center= 2.4D-01, 6.8D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.057303 4 C s 159 -15.655508 6 C s
130 -10.647735 5 C s 198 10.013733 8 C s
160 4.626101 6 C px 344 4.355210 16 H s
314 -4.113608 13 H s 102 2.543336 4 C px
199 2.391489 8 C px 162 2.164021 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486800D-01
MO Center= 3.5D-01, -4.7D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.664476 4 C s 43 -22.183102 2 C s
46 6.750063 2 C pz 104 6.402758 4 C pz
159 -6.176640 6 C s 130 4.723008 5 C s
314 3.609373 13 H s 324 -3.156364 14 H s
44 -3.007762 2 C px 133 3.009547 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.516155D-01
MO Center= 9.5D-01, -1.9D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.886865 5 C s 198 -10.448845 8 C s
159 8.363071 6 C s 43 -8.266182 2 C s
285 -5.020779 11 N s 160 4.136326 6 C px
101 3.555572 4 C s 131 -3.325463 5 C px
200 -2.960554 8 C py 161 -2.911039 6 C py
Vector 70 Occ=0.000000D+00 E= 1.577921D-01
MO Center= -3.0D-01, 6.3D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.163347 2 C s 130 -8.245754 5 C s
132 -7.775926 5 C py 102 7.546993 4 C px
334 7.523422 15 H s 304 -5.853747 12 H s
159 -5.627151 6 C s 45 -5.486987 2 C py
324 5.110774 14 H s 101 -4.774245 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594558D-01
MO Center= 6.4D-02, 6.6D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.545528 2 C s 198 -14.503072 8 C s
161 -9.485056 6 C py 102 8.276755 4 C px
103 -6.731957 4 C py 314 6.223966 13 H s
133 5.844150 5 C pz 46 -5.162864 2 C pz
104 -4.608625 4 C pz 160 4.339946 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758830D-01
MO Center= 1.8D+00, 9.6D-03, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.223443 4 C s 43 6.102446 2 C s
178 -5.834111 7 H s 159 4.703110 6 C s
364 4.080085 18 H s 288 -3.833678 11 N pz
162 3.328758 6 C pz 104 -3.215130 4 C pz
314 -2.899159 13 H s 131 -2.777258 5 C px
Vector 73 Occ=0.000000D+00 E= 1.816581D-01
MO Center= 8.8D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.687128 6 C s 130 17.105086 5 C s
43 -15.037110 2 C s 198 -14.416525 8 C s
101 -11.127765 4 C s 131 -10.096382 5 C px
102 -8.476144 4 C px 178 -4.894530 7 H s
104 4.818169 4 C pz 46 3.845213 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913417D-01
MO Center= 7.1D-02, 4.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.890211 4 C s 159 -28.665310 6 C s
131 17.986761 5 C px 43 -14.180923 2 C s
132 -11.324456 5 C py 102 11.221610 4 C px
285 10.216735 11 N s 130 -9.705882 5 C s
162 9.175777 6 C pz 198 -6.786249 8 C s
Vector 75 Occ=0.000000D+00 E= 1.985747D-01
MO Center= -3.2D-01, 2.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.723567 4 C s 159 -19.925974 6 C s
198 18.185729 8 C s 130 -11.337222 5 C s
131 8.442468 5 C px 43 -7.161927 2 C s
162 6.466365 6 C pz 104 5.661843 4 C pz
178 -5.239900 7 H s 102 4.782496 4 C px
Vector 76 Occ=0.000000D+00 E= 2.053789D-01
MO Center= 2.0D-01, -1.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.660286 4 C s 43 -18.470982 2 C s
198 -16.604167 8 C s 161 -12.294433 6 C py
131 9.161478 5 C px 130 9.056027 5 C s
162 6.776493 6 C pz 133 5.711593 5 C pz
159 -4.962119 6 C s 132 -4.902877 5 C py
Vector 77 Occ=0.000000D+00 E= 2.096324D-01
MO Center= 1.1D+00, -7.7D-02, -3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.499437 8 C s 101 10.360731 4 C s
162 7.366970 6 C pz 43 -7.214385 2 C s
161 6.869068 6 C py 159 -6.581017 6 C s
285 -6.382336 11 N s 178 -5.953032 7 H s
199 5.372838 8 C px 160 4.641967 6 C px
Vector 78 Occ=0.000000D+00 E= 2.158749D-01
MO Center= -7.3D-02, 4.5D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.318686 4 C s 43 -17.295052 2 C s
198 -10.086480 8 C s 104 9.851824 4 C pz
132 -8.566042 5 C py 133 -8.204969 5 C pz
130 5.589624 5 C s 334 5.578302 15 H s
344 -4.917741 16 H s 200 -4.013941 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242427D-01
MO Center= 1.2D-01, 4.1D-01, 5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.572619 8 C s 159 -15.632730 6 C s
130 -13.400732 5 C s 161 12.750527 6 C py
101 12.401791 4 C s 285 -6.098678 11 N s
200 6.015968 8 C py 103 5.447633 4 C py
43 -4.314598 2 C s 160 4.095382 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289562D-01
MO Center= -3.6D-01, -6.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.407219 4 C s 159 -8.736763 6 C s
198 -7.718083 8 C s 161 -7.460696 6 C py
131 7.104496 5 C px 133 6.041453 5 C pz
102 5.254065 4 C px 178 4.687938 7 H s
162 -4.295078 6 C pz 194 3.458610 8 C s
Vector 81 Occ=0.000000D+00 E= 2.374413D-01
MO Center= 7.1D-01, -1.6D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.002257 6 C s 198 -11.879486 8 C s
43 11.501066 2 C s 101 -11.130989 4 C s
130 9.889777 5 C s 161 -6.532452 6 C py
126 -4.398656 5 C s 103 4.337504 4 C py
104 -4.182843 4 C pz 285 -3.828331 11 N s
Vector 82 Occ=0.000000D+00 E= 2.413367D-01
MO Center= -3.7D-01, 1.0D+00, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.579267 2 C s 130 -19.499450 5 C s
159 -15.522753 6 C s 131 13.044627 5 C px
102 11.321442 4 C px 104 -9.922713 4 C pz
46 -9.133804 2 C pz 198 8.843341 8 C s
101 -6.338092 4 C s 44 5.874565 2 C px
Vector 83 Occ=0.000000D+00 E= 2.504310D-01
MO Center= 4.4D-01, -2.8D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.579499 6 C s 101 -15.147443 4 C s
130 11.094985 5 C s 285 -10.643237 11 N s
132 -6.507486 5 C py 103 6.461720 4 C py
198 -6.199868 8 C s 178 -5.865601 7 H s
43 5.762011 2 C s 160 5.763005 6 C px
Vector 84 Occ=0.000000D+00 E= 2.619692D-01
MO Center= 1.4D-01, -3.5D-02, -5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.843424 8 C s 43 -9.453669 2 C s
101 7.992356 4 C s 162 6.859499 6 C pz
178 -6.654688 7 H s 104 5.762856 4 C pz
161 4.924815 6 C py 155 4.525051 6 C s
159 -3.928381 6 C s 126 -3.779870 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710019D-01
MO Center= -3.9D-02, -9.9D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -29.070959 8 C s 159 27.058163 6 C s
101 -24.510713 4 C s 130 20.844840 5 C s
200 -8.313327 8 C py 285 -7.576771 11 N s
43 6.250397 2 C s 126 5.504096 5 C s
161 -5.234785 6 C py 227 4.324295 9 O s
Vector 86 Occ=0.000000D+00 E= 2.731745D-01
MO Center= -6.2D-01, -1.8D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.158771 4 C s 159 -18.653347 6 C s
43 -15.335641 2 C s 131 7.765699 5 C px
132 -7.398854 5 C py 103 7.008172 4 C py
130 -6.868775 5 C s 104 6.259346 4 C pz
285 6.153430 11 N s 324 5.587040 14 H s
Vector 87 Occ=0.000000D+00 E= 2.782503D-01
MO Center= 4.4D-01, -4.6D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.851010 4 C s 159 -18.159712 6 C s
43 -16.957812 2 C s 285 16.166968 11 N s
198 15.700695 8 C s 160 -14.267568 6 C px
130 -12.625027 5 C s 162 12.209689 6 C pz
199 8.767833 8 C px 161 6.747963 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831499D-01
MO Center= 4.6D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.100200 4 C s 159 -19.430121 6 C s
198 13.551272 8 C s 130 -11.072459 5 C s
43 -8.022396 2 C s 162 7.222931 6 C pz
200 6.339443 8 C py 131 5.795483 5 C px
161 5.651406 6 C py 132 -4.110516 5 C py
Vector 89 Occ=0.000000D+00 E= 2.865996D-01
MO Center= -5.4D-02, 1.7D-01, 6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.927194 8 C s 130 -8.240265 5 C s
159 -7.784441 6 C s 161 6.031016 6 C py
103 -5.827445 4 C py 43 4.952639 2 C s
131 -4.272767 5 C px 126 -4.220950 5 C s
133 -3.688810 5 C pz 285 3.561552 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912601D-01
MO Center= -1.2D+00, 1.4D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.012330 4 C s 159 -16.601365 6 C s
198 15.591402 8 C s 130 -11.486622 5 C s
43 -11.356312 2 C s 160 6.573827 6 C px
161 5.768396 6 C py 200 4.472215 8 C py
303 3.592335 12 H s 16 3.268285 1 O py
Vector 91 Occ=0.000000D+00 E= 2.983112D-01
MO Center= -1.3D-01, -1.2D+00, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.515927 4 C s 159 -8.407145 6 C s
285 7.407812 11 N s 162 7.011675 6 C pz
130 -5.808666 5 C s 303 -3.771166 12 H s
14 3.272409 1 O s 199 -3.249744 8 C px
201 -3.232808 8 C pz 43 -3.125610 2 C s
Vector 92 Occ=0.000000D+00 E= 3.041109D-01
MO Center= -9.8D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.169905 4 C s 43 -29.543254 2 C s
159 -20.232231 6 C s 198 9.581644 8 C s
104 8.400850 4 C pz 46 6.987321 2 C pz
103 -6.248867 4 C py 162 6.069649 6 C pz
324 -5.136996 14 H s 45 4.917271 2 C py
Vector 93 Occ=0.000000D+00 E= 3.141259D-01
MO Center= -5.0D-01, 1.9D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.203515 8 C s 101 13.981692 4 C s
43 -12.148750 2 C s 159 -10.489259 6 C s
160 -9.448101 6 C px 161 8.171905 6 C py
162 7.530375 6 C pz 130 -6.955914 5 C s
103 5.306730 4 C py 39 4.703960 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165377D-01
MO Center= -8.0D-01, -4.4D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.558551 4 C s 159 -9.174366 6 C s
162 7.698880 6 C pz 102 6.824521 4 C px
131 5.853997 5 C px 103 -4.635582 4 C py
201 -4.593752 8 C pz 314 4.077481 13 H s
285 -3.388239 11 N s 161 -3.199333 6 C py
Vector 95 Occ=0.000000D+00 E= 3.217407D-01
MO Center= -8.4D-01, -2.3D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.218516 8 C s 101 14.252163 4 C s
159 -12.360893 6 C s 160 9.778472 6 C px
130 -8.843366 5 C s 161 6.297856 6 C py
285 -6.297229 11 N s 256 -5.446486 10 O s
103 4.206854 4 C py 303 -3.209682 12 H s
Vector 96 Occ=0.000000D+00 E= 3.327197D-01
MO Center= -1.2D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.769170 4 C s 159 -10.159673 6 C s
178 6.900700 7 H s 162 -5.401545 6 C pz
198 4.934763 8 C s 102 4.279502 4 C px
160 4.251029 6 C px 46 -4.034061 2 C pz
285 -3.920956 11 N s 103 -3.331223 4 C py
Vector 97 Occ=0.000000D+00 E= 3.409897D-01
MO Center= -4.4D-01, 5.5D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.673352 11 N s 43 15.506802 2 C s
130 -10.145642 5 C s 160 -9.260081 6 C px
131 7.115904 5 C px 159 -6.776871 6 C s
303 5.704562 12 H s 104 -4.951593 4 C pz
102 4.851021 4 C px 14 -4.547439 1 O s
Vector 98 Occ=0.000000D+00 E= 3.548902D-01
MO Center= -3.8D-01, 7.4D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.202251 2 C s 130 -6.832842 5 C s
72 -6.366358 3 O s 101 -5.055943 4 C s
159 -4.406936 6 C s 131 4.207107 5 C px
324 4.064095 14 H s 102 4.005163 4 C px
103 3.833967 4 C py 162 3.782569 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.617362D-01
MO Center= -4.2D-02, 2.8D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.831174 5 C s 43 -23.337654 2 C s
159 22.576022 6 C s 198 -21.858483 8 C s
101 17.574938 4 C s 178 -7.377518 7 H s
46 7.130534 2 C pz 132 -6.939641 5 C py
161 -6.721037 6 C py 177 -6.370759 7 H s
Vector 100 Occ=0.000000D+00 E= 3.669838D-01
MO Center= 1.5D-01, -3.2D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.926721 4 C s 159 -12.419941 6 C s
198 -10.440428 8 C s 285 7.762402 11 N s
256 7.653058 10 O s 43 -7.573515 2 C s
131 7.057080 5 C px 102 6.192158 4 C px
132 -5.123333 5 C py 162 4.687036 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.813943D-01
MO Center= -7.3D-01, 6.9D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.927015 5 C s 198 -10.956778 8 C s
159 10.729857 6 C s 43 9.129081 2 C s
161 -8.029251 6 C py 162 -7.429769 6 C pz
14 -7.093006 1 O s 103 -6.821085 4 C py
132 6.007994 5 C py 133 5.138053 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.859695D-01
MO Center= 2.4D-01, -6.9D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.744756 4 C s 159 -21.191374 6 C s
198 -16.696541 8 C s 256 15.119902 10 O s
285 12.343713 11 N s 131 10.997064 5 C px
102 8.818987 4 C px 130 -8.187914 5 C s
162 7.636991 6 C pz 353 -7.597088 17 H s
Vector 103 Occ=0.000000D+00 E= 3.925800D-01
MO Center= -1.2D-01, -3.2D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.647339 4 C s 43 -17.016689 2 C s
159 -12.037870 6 C s 198 -10.255744 8 C s
14 8.251947 1 O s 303 -6.388218 12 H s
131 6.292626 5 C px 39 -6.120443 2 C s
133 6.029856 5 C pz 285 6.013796 11 N s
Vector 104 Occ=0.000000D+00 E= 3.957393D-01
MO Center= -5.8D-01, 2.7D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.009941 4 C s 159 -23.478352 6 C s
131 13.802915 5 C px 285 13.730119 11 N s
102 12.186073 4 C px 14 -10.763645 1 O s
198 -10.657654 8 C s 130 -9.903740 5 C s
43 9.399038 2 C s 132 -6.884869 5 C py
Vector 105 Occ=0.000000D+00 E= 4.146534D-01
MO Center= -2.1D-02, -4.2D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.158847 2 C s 285 -13.557109 11 N s
101 -12.158922 4 C s 14 -10.180825 1 O s
160 8.519447 6 C px 256 5.879012 10 O s
199 -5.677223 8 C px 303 5.635764 12 H s
46 -4.359107 2 C pz 104 -4.052362 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.293416D-01
MO Center= -2.8D-01, 3.0D-01, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.053281 2 C s 130 -9.353470 5 C s
159 -8.765181 6 C s 103 7.807596 4 C py
39 6.127682 2 C s 131 6.008355 5 C px
314 -5.564346 13 H s 227 5.270363 9 O s
162 4.993961 6 C pz 14 -4.665785 1 O s
Vector 107 Occ=0.000000D+00 E= 4.402018D-01
MO Center= -9.9D-02, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.676466 8 C s 159 24.073477 6 C s
101 -20.607393 4 C s 130 17.947800 5 C s
97 -9.834995 4 C s 131 -7.993743 5 C px
200 -6.272357 8 C py 161 -5.286451 6 C py
227 5.081045 9 O s 39 4.046347 2 C s
Vector 108 Occ=0.000000D+00 E= 4.486588D-01
MO Center= 4.8D-01, 2.6D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.944915 8 C s 132 7.276435 5 C py
101 -7.239446 4 C s 126 6.238259 5 C s
194 6.152201 8 C s 285 -6.011979 11 N s
227 -5.963854 9 O s 200 5.847713 8 C py
161 5.498080 6 C py 256 -5.465383 10 O s
Vector 109 Occ=0.000000D+00 E= 4.556779D-01
MO Center= -4.6D-01, 6.4D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.261015 6 C s 72 7.094593 3 O s
101 -7.027718 4 C s 43 -6.261651 2 C s
155 6.074295 6 C s 39 -4.778880 2 C s
162 4.609631 6 C pz 103 4.583948 4 C py
130 4.169513 5 C s 133 -3.752121 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.696340D-01
MO Center= -7.3D-02, 8.8D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.492428 6 C s 43 7.304715 2 C s
194 -6.340717 8 C s 133 -4.896428 5 C pz
39 4.651026 2 C s 227 4.091327 9 O s
14 -4.047230 1 O s 72 -3.959689 3 O s
162 3.898317 6 C pz 103 -3.843442 4 C py
Vector 111 Occ=0.000000D+00 E= 4.786473D-01
MO Center= -7.3D-01, 2.6D-01, -3.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.445655 2 C s 198 10.668152 8 C s
227 -7.844682 9 O s 14 -7.633659 1 O s
39 7.566731 2 C s 159 -6.593223 6 C s
155 6.248071 6 C s 97 6.127208 4 C s
130 -5.308409 5 C s 72 -4.678977 3 O s
Vector 112 Occ=0.000000D+00 E= 4.821363D-01
MO Center= 2.4D-01, 1.5D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.931992 4 C s 43 -14.082922 2 C s
159 -9.146565 6 C s 133 7.712093 5 C pz
161 -5.411449 6 C py 198 -5.082276 8 C s
344 5.097783 16 H s 126 -4.918397 5 C s
39 -4.715160 2 C s 103 -4.734082 4 C py
Vector 113 Occ=0.000000D+00 E= 4.994416D-01
MO Center= 2.1D-03, -9.6D-02, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.345853 8 C s 130 -14.130423 5 C s
159 -11.945147 6 C s 227 -8.433573 9 O s
194 8.263702 8 C s 161 8.075547 6 C py
43 6.064554 2 C s 200 5.569150 8 C py
285 5.218034 11 N s 256 -4.966219 10 O s
Vector 114 Occ=0.000000D+00 E= 5.211212D-01
MO Center= 1.8D+00, 1.3D-01, -2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.781226 5 C s 43 8.720166 2 C s
194 7.112646 8 C s 155 -6.372134 6 C s
373 -5.121424 19 H s 256 -4.966609 10 O s
198 4.276104 8 C s 130 -3.906045 5 C s
14 -3.640110 1 O s 39 3.510639 2 C s
center of mass
--------------
x = -0.13383931 y = -0.01711698 z = 0.08166240
moments of inertia (a.u.)
------------------
1491.135242050579 549.740731226105 441.063794490607
549.740731226105 1571.806759524051 -311.233818534414
441.063794490607 -311.233818534414 2271.054264901784
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.257386 3.175447 3.175447 -4.093508
1 0 1 0 0.145678 -0.860607 -0.860607 1.866893
1 0 0 1 -1.056268 -1.807830 -1.807830 2.559392
2 2 0 0 -41.144563 -343.177800 -343.177800 645.211036
2 1 1 0 4.298727 141.453479 141.453479 -278.608231
2 1 0 1 5.913634 114.588146 114.588146 -223.262657
2 0 2 0 -54.489863 -312.519988 -312.519988 570.550112
2 0 1 1 -6.595114 -77.184664 -77.184664 147.774213
2 0 0 2 -46.909795 -131.817294 -131.817294 216.724793
Line search:
step= 1.00 grad=-1.3D-07 hess= 6.8D-09 energy= -551.835184 mode=accept
new step= 1.00 predicted energy= -551.835184
--------
Step 27
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.79247086 0.12695144 1.46120644
2 C 6.0000 -1.61195142 1.26472476 0.76864728
3 O 8.0000 -1.82163528 2.33872420 1.26990351
4 C 6.0000 -1.10508824 1.10822685 -0.66166700
5 C 6.0000 0.42915247 1.03793753 -0.74810611
6 C 6.0000 1.12101909 -0.10095672 0.03062380
7 H 1.0000 0.91103706 0.02031902 1.09442464
8 C 6.0000 0.54725801 -1.47065355 -0.36847614
9 O 8.0000 -0.56702773 -1.83444698 -0.05769166
10 O 8.0000 1.35925852 -2.22373860 -1.09750514
11 N 7.0000 2.56763782 -0.09278232 -0.24221172
12 H 1.0000 -1.51073729 -0.65168620 0.93485777
13 H 1.0000 -1.43234763 1.99021112 -1.20745235
14 H 1.0000 -1.55381094 0.23335926 -1.12950731
15 H 1.0000 0.84379504 1.97637087 -0.37489035
16 H 1.0000 0.71222395 0.95723949 -1.80059218
17 H 1.0000 2.19901740 -1.71058161 -1.15532753
18 H 1.0000 3.11202216 -0.25954011 0.59371464
19 H 1.0000 2.87180760 0.78610798 -0.63880930
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.6514987552
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.0935079206 1.8668928041 2.5593922322
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14548E-06
Largest S eigenvalue : 6.14548E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1829.4
Time prior to 1st pass: 1829.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351835321 -1.12D+03 7.03D-08 2.13D-09 1835.0
d= 0,ls=0.0,diis 2 -551.8351835320 6.55D-11 1.39D-07 2.92D-09 1840.6
Total DFT energy = -551.835183532032
One electron energy = -1880.951540709279
Coulomb energy = 832.339137577897
Exchange-Corr. energy = -71.874279155899
Nuclear repulsion energy = 568.651498755249
Numeric. integr. density = 78.000040030158
Total iterative time = 11.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020417D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452873 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138543D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408411 10 O s 252 0.252246 10 O s
219 0.249021 9 O s 190 0.226984 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099435D+00
MO Center= -1.7D+00, 8.3D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.401169 1 O s 64 0.260841 3 O s
10 0.244810 1 O s 35 0.230121 2 C s
68 0.156757 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056541D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413812 9 O s 248 -0.305553 10 O s
223 0.300091 9 O s 252 -0.194646 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018664D+00
MO Center= -1.7D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402590 3 O s 6 -0.331111 1 O s
68 0.278254 3 O s 10 -0.210900 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484329D-01
MO Center= 2.2D+00, -1.6D-02, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433079 11 N s 151 0.224691 6 C s
281 0.223141 11 N s 273 -0.150518 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253390D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313984 5 C s 93 0.263974 4 C s
277 -0.175482 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434791D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294917 6 C s 93 -0.264021 4 C s
277 -0.163373 11 N s 190 0.155595 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735674D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297804 5 C s 190 -0.188742 8 C s
93 -0.175160 4 C s 35 -0.157142 2 C s
Vector 19 Occ=2.000000D+00 E=-6.366620D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.267891 10 O px 190 -0.198059 8 C s
245 0.183235 10 O px 253 0.175597 10 O px
Vector 20 Occ=2.000000D+00 E=-6.112251D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288270 1 O py 35 0.241614 2 C s
4 0.197031 1 O py 12 0.184118 1 O py
Vector 21 Occ=2.000000D+00 E=-5.653907D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157358 8 C s
Vector 22 Occ=2.000000D+00 E=-5.519456D-01
MO Center= 1.4D+00, 1.5D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168604 11 N pz 362 0.167297 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287451D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205307 11 N px 152 0.188625 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128437D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172530 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998450D-01
MO Center= 1.2D-01, -4.2D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.186301 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781878D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192399 8 C px 223 0.183388 9 O s
220 -0.170635 9 O px 251 0.156104 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629243D-01
MO Center= -4.6D-01, -1.0D-01, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.242978 4 C s 159 -0.183898 6 C s
9 -0.154080 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572161D-01
MO Center= -8.1D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163210 3 O s 36 0.159904 2 C px
Vector 29 Occ=2.000000D+00 E=-4.464804D-01
MO Center= -5.9D-01, 9.0D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.182032 3 O s 66 0.168821 3 O py
250 0.150976 10 O py
Vector 30 Occ=2.000000D+00 E=-4.231788D-01
MO Center= -4.9D-02, -1.1D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145619 5 C pz 251 0.132577 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.085286D-01
MO Center= -2.3D-01, 6.0D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.217983 6 C s 198 -0.204588 8 C s
130 0.201017 5 C s 250 0.174919 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977563D-01
MO Center= -9.8D-02, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.168996 8 C s
Vector 33 Occ=2.000000D+00 E=-3.877069D-01
MO Center= -1.1D-01, 4.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188467 5 C px 94 0.175091 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641463D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244133 1 O pz 13 0.195230 1 O pz
5 0.169275 1 O pz 10 0.164919 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513636D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.328417 4 C s 159 -0.304982 6 C s
222 -0.262854 9 O pz 251 0.247746 10 O pz
226 -0.232432 9 O pz 255 0.227113 10 O pz
130 -0.192392 5 C s 218 -0.179558 9 O pz
247 0.168910 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351652D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.196720 11 N pz 279 0.195131 11 N py
283 0.193101 11 N py 221 0.190918 9 O py
284 0.185724 11 N pz 225 0.178287 9 O py
281 -0.159528 11 N s
Vector 37 Occ=2.000000D+00 E=-3.198965D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280852 3 O px 7 0.264794 1 O px
11 0.254350 1 O px 69 -0.242844 3 O px
61 -0.192022 3 O px 3 0.181615 1 O px
Vector 38 Occ=2.000000D+00 E=-2.987447D-01
MO Center= 6.2D-01, -8.4D-01, -9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253779 9 O py 225 0.240999 9 O py
217 0.176200 9 O py 279 -0.164051 11 N py
283 -0.157560 11 N py
Vector 39 Occ=2.000000D+00 E=-2.760455D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.439953 4 C s 67 -0.346567 3 O pz
71 -0.315482 3 O pz 159 -0.255885 6 C s
63 -0.240002 3 O pz 43 -0.191266 2 C s
Vector 40 Occ=0.000000D+00 E=-3.804554D-02
MO Center= 2.2D+00, 2.2D-01, -2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.381379 6 C s 130 1.171743 5 C s
43 1.110415 2 C s 364 -0.757483 18 H s
160 0.691212 6 C px 334 -0.633302 15 H s
178 -0.602293 7 H s 374 -0.585998 19 H s
155 0.486541 6 C s 281 0.458632 11 N s
Vector 41 Occ=0.000000D+00 E=-3.257423D-02
MO Center= 1.3D+00, -9.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.615931 6 C s 374 -0.538442 19 H s
364 -0.509008 18 H s 130 0.484723 5 C s
160 0.402968 6 C px 197 -0.372711 8 C pz
162 -0.370091 6 C pz 281 0.370462 11 N s
178 0.362808 7 H s 344 -0.338353 16 H s
Vector 42 Occ=0.000000D+00 E=-1.458474D-02
MO Center= 1.4D-01, 9.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.855826 4 C s 344 -1.635348 16 H s
198 1.275661 8 C s 314 -1.104747 13 H s
159 -1.013192 6 C s 178 0.841039 7 H s
364 0.805054 18 H s 133 -0.771070 5 C pz
161 0.549001 6 C py 162 -0.433307 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.680426D-04
MO Center= 1.4D+00, 4.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.252049 8 C s 374 1.669337 19 H s
178 -1.573029 7 H s 130 -1.222666 5 C s
334 1.125576 15 H s 324 -1.085622 14 H s
162 0.954047 6 C pz 161 0.914605 6 C py
133 -0.869115 5 C pz 200 0.769194 8 C py
Vector 44 Occ=0.000000D+00 E= 6.083496D-03
MO Center= -1.1D+00, 1.4D+00, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.773305 4 C s 198 2.049038 8 C s
178 -1.520449 7 H s 314 -1.497437 13 H s
43 1.216733 2 C s 131 1.212554 5 C px
334 -1.057194 15 H s 159 -1.032982 6 C s
162 0.897248 6 C pz 103 0.758655 4 C py
Vector 45 Occ=0.000000D+00 E= 6.700908D-03
MO Center= 1.6D+00, -3.4D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.421253 8 C s 354 -1.935714 17 H s
159 -1.843704 6 C s 130 -1.796857 5 C s
344 -1.298516 16 H s 161 1.191160 6 C py
178 1.125224 7 H s 334 1.029379 15 H s
199 0.950481 8 C px 314 0.920477 13 H s
Vector 46 Occ=0.000000D+00 E= 2.717915D-02
MO Center= 1.1D+00, 4.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.387840 4 C s 159 -3.480581 6 C s
160 2.554755 6 C px 364 -2.229953 18 H s
178 2.113130 7 H s 314 -1.861753 13 H s
334 1.782058 15 H s 132 -1.650469 5 C py
43 -1.565580 2 C s 131 1.252867 5 C px
Vector 47 Occ=0.000000D+00 E= 3.211743D-02
MO Center= -3.5D-01, 3.7D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.764809 6 C s 101 6.486276 4 C s
130 -4.236568 5 C s 324 -3.652561 14 H s
344 2.959250 16 H s 103 -2.840357 4 C py
314 2.819208 13 H s 198 2.790294 8 C s
374 -2.212257 19 H s 131 1.863264 5 C px
Vector 48 Occ=0.000000D+00 E= 3.393706D-02
MO Center= 8.9D-01, 4.1D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.078693 16 H s 198 3.824584 8 C s
314 -3.122391 13 H s 334 -2.722708 15 H s
130 -2.589889 5 C s 43 2.379866 2 C s
133 2.327100 5 C pz 178 2.333786 7 H s
101 -2.220291 4 C s 354 -2.211215 17 H s
Vector 49 Occ=0.000000D+00 E= 4.391600D-02
MO Center= 2.5D-01, -5.6D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.034313 2 C s 101 -5.934240 4 C s
198 5.872647 8 C s 130 -4.515588 5 C s
334 3.881094 15 H s 324 3.315831 14 H s
161 3.198850 6 C py 103 2.773851 4 C py
314 -2.406144 13 H s 304 -2.334680 12 H s
Vector 50 Occ=0.000000D+00 E= 5.241976D-02
MO Center= 2.4D-01, -8.0D-02, -1.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.874510 5 C px 43 3.748388 2 C s
334 3.579426 15 H s 178 -3.477510 7 H s
132 -3.184248 5 C py 324 3.052186 14 H s
162 2.710943 6 C pz 103 2.639094 4 C py
102 2.469039 4 C px 160 -2.286306 6 C px
Vector 51 Occ=0.000000D+00 E= 6.098904D-02
MO Center= 4.2D-01, 5.8D-01, 2.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.232060 2 C s 285 -4.438526 11 N s
160 3.528546 6 C px 101 -3.401974 4 C s
159 3.238110 6 C s 314 2.920401 13 H s
364 -2.737566 18 H s 344 -2.708257 16 H s
130 2.533908 5 C s 131 2.452366 5 C px
Vector 52 Occ=0.000000D+00 E= 7.358324D-02
MO Center= 9.6D-01, 2.1D-01, 9.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.676881 11 N s 178 4.784866 7 H s
101 -4.708169 4 C s 160 -4.241955 6 C px
130 -3.138826 5 C s 374 3.059529 19 H s
131 -2.900037 5 C px 162 -2.406860 6 C pz
198 -2.224153 8 C s 200 -1.719592 8 C py
Vector 53 Occ=0.000000D+00 E= 8.257733D-02
MO Center= -9.0D-01, 6.3D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.268601 4 C s 43 -10.131305 2 C s
45 3.199215 2 C py 104 2.986496 4 C pz
46 2.847675 2 C pz 159 -2.829434 6 C s
103 -2.724922 4 C py 200 -2.696227 8 C py
160 -2.602577 6 C px 324 -2.576881 14 H s
Vector 54 Occ=0.000000D+00 E= 8.511218D-02
MO Center= 1.7D-01, -3.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.780531 4 C s 159 -8.119748 6 C s
160 -5.670368 6 C px 43 -4.353534 2 C s
131 3.701862 5 C px 285 3.501376 11 N s
130 -3.425282 5 C s 324 3.433586 14 H s
314 -3.036371 13 H s 178 2.185928 7 H s
Vector 55 Occ=0.000000D+00 E= 8.777428D-02
MO Center= 7.4D-02, 4.4D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.730414 8 C s 43 6.212583 2 C s
161 5.152668 6 C py 104 -4.862008 4 C pz
130 -3.833657 5 C s 324 -2.608787 14 H s
101 -2.558212 4 C s 199 2.343954 8 C px
159 -2.218303 6 C s 200 2.007584 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247764D-02
MO Center= 3.7D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.428464 8 C s 159 -7.324619 6 C s
130 -6.688962 5 C s 200 4.478746 8 C py
43 4.380952 2 C s 101 3.688573 4 C s
102 2.048114 4 C px 201 1.823982 8 C pz
160 1.721617 6 C px 227 -1.620810 9 O s
Vector 57 Occ=0.000000D+00 E= 9.851932D-02
MO Center= -4.0D-01, 6.9D-01, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.050294 8 C s 43 8.723167 2 C s
101 -8.314586 4 C s 130 -5.274484 5 C s
161 5.162872 6 C py 46 -3.665088 2 C pz
200 2.565123 8 C py 314 -2.302768 13 H s
131 -2.183998 5 C px 104 -1.856985 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.025166D-01
MO Center= 1.2D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.572772 4 C s 131 5.438739 5 C px
334 -4.561779 15 H s 159 -4.302942 6 C s
43 3.859780 2 C s 198 3.844703 8 C s
344 -3.845547 16 H s 314 -2.709257 13 H s
103 2.413933 4 C py 178 1.949765 7 H s
Vector 59 Occ=0.000000D+00 E= 1.057026D-01
MO Center= 1.6D-01, -4.8D-01, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.745250 4 C s 159 -14.820787 6 C s
198 12.536685 8 C s 130 -10.561912 5 C s
162 7.503929 6 C pz 160 -6.156753 6 C px
285 5.260570 11 N s 131 5.118340 5 C px
43 -4.694298 2 C s 178 -4.601272 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102816D-01
MO Center= 8.5D-01, 4.8D-02, 9.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.267455 6 C s 101 -12.183497 4 C s
130 9.556408 5 C s 43 8.936458 2 C s
178 -7.671419 7 H s 198 -5.141372 8 C s
162 3.973569 6 C pz 131 -3.391091 5 C px
102 -2.610164 4 C px 200 -2.398320 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178484D-01
MO Center= 6.4D-01, -7.2D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.975662 8 C s 43 -10.911908 2 C s
161 7.677348 6 C py 159 -6.475806 6 C s
101 6.086024 4 C s 104 5.688514 4 C pz
131 -5.375964 5 C px 130 -5.346331 5 C s
133 -4.780869 5 C pz 178 4.273115 7 H s
Vector 62 Occ=0.000000D+00 E= 1.285700D-01
MO Center= -2.6D-01, 1.2D+00, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.609201 4 C s 178 -7.478724 7 H s
162 6.600469 6 C pz 334 6.470412 15 H s
132 -6.021821 5 C py 133 -5.081654 5 C pz
344 -4.964111 16 H s 198 -4.157528 8 C s
131 4.017523 5 C px 44 2.952134 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302780D-01
MO Center= 9.0D-02, 5.2D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.455720 8 C s 159 -16.413884 6 C s
130 -14.785656 5 C s 101 9.139789 4 C s
161 7.798078 6 C py 103 -6.151604 4 C py
200 5.856564 8 C py 314 5.845318 13 H s
334 -5.445739 15 H s 132 4.900145 5 C py
Vector 64 Occ=0.000000D+00 E= 1.337081D-01
MO Center= 3.1D-01, 3.3D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.967639 6 C s 43 -7.862529 2 C s
131 -7.791958 5 C px 102 -6.485116 4 C px
130 6.245211 5 C s 285 -5.842832 11 N s
101 -5.779678 4 C s 160 5.727214 6 C px
46 5.257878 2 C pz 103 4.588794 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376376D-01
MO Center= 6.0D-01, 2.8D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.207661 4 C s 162 5.214139 6 C pz
344 -4.161731 16 H s 160 3.911479 6 C px
324 -3.815431 14 H s 178 -3.584085 7 H s
133 -3.462089 5 C pz 354 3.119151 17 H s
45 3.034338 2 C py 199 -2.946136 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415505D-01
MO Center= -7.5D-01, 3.1D-02, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.476040 8 C s 324 10.674723 14 H s
161 9.521492 6 C py 133 -6.802457 5 C pz
130 -6.314120 5 C s 199 5.224975 8 C px
43 -5.039518 2 C s 103 4.890911 4 C py
344 -4.883562 16 H s 178 -4.775657 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442515D-01
MO Center= 2.4D-01, 6.8D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.057410 4 C s 159 -15.655594 6 C s
130 -10.647792 5 C s 198 10.013862 8 C s
160 4.626101 6 C px 344 4.355154 16 H s
314 -4.113592 13 H s 102 2.543348 4 C px
199 2.391523 8 C px 162 2.164025 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486798D-01
MO Center= 3.5D-01, -4.7D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.664133 4 C s 43 -22.182943 2 C s
46 6.750068 2 C pz 104 6.402698 4 C pz
159 -6.176525 6 C s 130 4.722968 5 C s
314 3.609389 13 H s 324 -3.156400 14 H s
44 -3.007752 2 C px 133 3.009559 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.516154D-01
MO Center= 9.5D-01, -1.9D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.886851 5 C s 198 -10.448733 8 C s
159 8.363031 6 C s 43 -8.266394 2 C s
285 -5.020755 11 N s 160 4.136342 6 C px
101 3.555744 4 C s 131 -3.325486 5 C px
200 -2.960521 8 C py 161 -2.910984 6 C py
Vector 70 Occ=0.000000D+00 E= 1.577921D-01
MO Center= -3.0D-01, 6.3D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.163261 2 C s 130 -8.245777 5 C s
132 -7.775896 5 C py 102 7.546892 4 C px
334 7.523458 15 H s 304 -5.853769 12 H s
159 -5.627085 6 C s 45 -5.486984 2 C py
324 5.110796 14 H s 101 -4.774374 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594556D-01
MO Center= 6.4D-02, 6.6D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.545396 2 C s 198 -14.503200 8 C s
161 -9.485068 6 C py 102 8.276805 4 C px
103 -6.731962 4 C py 314 6.224038 13 H s
133 5.844117 5 C pz 46 -5.162844 2 C pz
104 -4.608523 4 C pz 160 4.339973 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758828D-01
MO Center= 1.8D+00, 9.6D-03, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.223202 4 C s 43 6.102539 2 C s
178 -5.834073 7 H s 159 4.702897 6 C s
364 4.080082 18 H s 288 -3.833672 11 N pz
162 3.328760 6 C pz 104 -3.215174 4 C pz
314 -2.899163 13 H s 131 -2.777120 5 C px
Vector 73 Occ=0.000000D+00 E= 1.816577D-01
MO Center= 8.8D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.686995 6 C s 130 17.105033 5 C s
43 -15.037230 2 C s 198 -14.416501 8 C s
101 -11.127505 4 C s 131 -10.096299 5 C px
102 -8.476114 4 C px 178 -4.894610 7 H s
104 4.818181 4 C pz 46 3.845236 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913415D-01
MO Center= 7.1D-02, 4.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.890252 4 C s 159 -28.665428 6 C s
131 17.986834 5 C px 43 -14.180804 2 C s
132 -11.324488 5 C py 102 11.221679 4 C px
285 10.216748 11 N s 130 -9.705952 5 C s
162 9.175722 6 C pz 198 -6.786314 8 C s
Vector 75 Occ=0.000000D+00 E= 1.985745D-01
MO Center= -3.2D-01, 2.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.723815 4 C s 159 -19.925992 6 C s
198 18.185610 8 C s 130 -11.337144 5 C s
131 8.442504 5 C px 43 -7.162190 2 C s
162 6.466454 6 C pz 104 5.661906 4 C pz
178 -5.239963 7 H s 102 4.782483 4 C px
Vector 76 Occ=0.000000D+00 E= 2.053788D-01
MO Center= 2.0D-01, -1.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.659976 4 C s 43 -18.470727 2 C s
198 -16.604451 8 C s 161 -12.294568 6 C py
131 9.161438 5 C px 130 9.056068 5 C s
162 6.776347 6 C pz 133 5.711661 5 C pz
159 -4.961985 6 C s 132 -4.902848 5 C py
Vector 77 Occ=0.000000D+00 E= 2.096322D-01
MO Center= 1.1D+00, -7.7D-02, -3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.499425 8 C s 101 10.361199 4 C s
162 7.367097 6 C pz 43 -7.214615 2 C s
161 6.869006 6 C py 159 -6.581186 6 C s
285 -6.382306 11 N s 178 -5.953097 7 H s
199 5.372850 8 C px 160 4.641958 6 C px
Vector 78 Occ=0.000000D+00 E= 2.158747D-01
MO Center= -7.3D-02, 4.5D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.318853 4 C s 43 -17.295279 2 C s
198 -10.086448 8 C s 104 9.851880 4 C pz
132 -8.566044 5 C py 133 -8.204973 5 C pz
130 5.589698 5 C s 334 5.578285 15 H s
344 -4.917744 16 H s 200 -4.013938 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242426D-01
MO Center= 1.2D-01, 4.1D-01, 5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.572602 8 C s 159 -15.632689 6 C s
130 -13.400772 5 C s 161 12.750487 6 C py
101 12.401609 4 C s 285 -6.098657 11 N s
200 6.015976 8 C py 103 5.447703 4 C py
43 -4.314277 2 C s 160 4.095380 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289561D-01
MO Center= -3.6D-01, -6.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.407341 4 C s 159 -8.736729 6 C s
198 -7.718088 8 C s 161 -7.460628 6 C py
131 7.104463 5 C px 133 6.041387 5 C pz
102 5.254037 4 C px 178 4.687920 7 H s
162 -4.295057 6 C pz 194 3.458581 8 C s
Vector 81 Occ=0.000000D+00 E= 2.374410D-01
MO Center= 7.1D-01, -1.6D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.002356 6 C s 198 -11.879706 8 C s
43 11.500775 2 C s 101 -11.130918 4 C s
130 9.889931 5 C s 161 -6.532542 6 C py
126 -4.398677 5 C s 103 4.337407 4 C py
104 -4.182772 4 C pz 285 -3.828252 11 N s
Vector 82 Occ=0.000000D+00 E= 2.413366D-01
MO Center= -3.7D-01, 1.0D+00, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.579359 2 C s 130 -19.499394 5 C s
159 -15.522719 6 C s 131 13.044669 5 C px
102 11.321457 4 C px 104 -9.922722 4 C pz
46 -9.133825 2 C pz 198 8.843197 8 C s
101 -6.338073 4 C s 44 5.874587 2 C px
Vector 83 Occ=0.000000D+00 E= 2.504308D-01
MO Center= 4.4D-01, -2.8D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.579622 6 C s 101 -15.147561 4 C s
130 11.095068 5 C s 285 -10.643315 11 N s
132 -6.507514 5 C py 103 6.461780 4 C py
198 -6.199897 8 C s 178 -5.865588 7 H s
43 5.762050 2 C s 160 5.763076 6 C px
Vector 84 Occ=0.000000D+00 E= 2.619690D-01
MO Center= 1.4D-01, -3.5D-02, -5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.843824 8 C s 43 -9.453810 2 C s
101 7.992604 4 C s 162 6.859528 6 C pz
178 -6.654691 7 H s 104 5.762900 4 C pz
161 4.924900 6 C py 155 4.525023 6 C s
159 -3.928669 6 C s 126 -3.779915 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710017D-01
MO Center= -3.9D-02, -9.9D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -29.070656 8 C s 159 27.057778 6 C s
101 -24.510197 4 C s 130 20.844641 5 C s
200 -8.313277 8 C py 285 -7.576853 11 N s
43 6.250246 2 C s 126 5.504021 5 C s
161 -5.234584 6 C py 227 4.324337 9 O s
Vector 86 Occ=0.000000D+00 E= 2.731746D-01
MO Center= -6.2D-01, -1.8D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.159480 4 C s 159 -18.654062 6 C s
43 -15.336081 2 C s 131 7.765721 5 C px
132 -7.398861 5 C py 103 7.008214 4 C py
130 -6.869327 5 C s 104 6.259499 4 C pz
285 6.153789 11 N s 324 5.587068 14 H s
Vector 87 Occ=0.000000D+00 E= 2.782502D-01
MO Center= 4.4D-01, -4.6D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.850590 4 C s 159 -18.159406 6 C s
43 -16.957653 2 C s 285 16.166737 11 N s
198 15.700607 8 C s 160 -14.267548 6 C px
130 -12.624857 5 C s 162 12.209707 6 C pz
199 8.767850 8 C px 161 6.747962 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831499D-01
MO Center= 4.6D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.100098 4 C s 159 -19.430266 6 C s
198 13.551592 8 C s 130 -11.072682 5 C s
43 -8.022207 2 C s 162 7.222797 6 C pz
200 6.339539 8 C py 131 5.795337 5 C px
161 5.651488 6 C py 132 -4.110458 5 C py
Vector 89 Occ=0.000000D+00 E= 2.865994D-01
MO Center= -5.4D-02, 1.7D-01, 6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.927304 8 C s 130 -8.240332 5 C s
159 -7.784385 6 C s 161 6.031032 6 C py
103 -5.827460 4 C py 43 4.952833 2 C s
131 -4.272863 5 C px 126 -4.220973 5 C s
133 -3.688755 5 C pz 285 3.561549 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912601D-01
MO Center= -1.2D+00, 1.4D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.012448 4 C s 159 -16.601368 6 C s
198 15.591287 8 C s 130 -11.486578 5 C s
43 -11.356294 2 C s 160 6.573846 6 C px
161 5.768331 6 C py 200 4.472143 8 C py
303 3.592323 12 H s 16 3.268282 1 O py
Vector 91 Occ=0.000000D+00 E= 2.983111D-01
MO Center= -1.3D-01, -1.2D+00, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.515846 4 C s 159 -8.407144 6 C s
285 7.407931 11 N s 162 7.011785 6 C pz
130 -5.808739 5 C s 303 -3.771144 12 H s
14 3.272386 1 O s 199 -3.249683 8 C px
201 -3.232825 8 C pz 43 -3.125670 2 C s
Vector 92 Occ=0.000000D+00 E= 3.041109D-01
MO Center= -9.8D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.169944 4 C s 43 -29.543351 2 C s
159 -20.232241 6 C s 198 9.581720 8 C s
104 8.400872 4 C pz 46 6.987341 2 C pz
103 -6.248803 4 C py 162 6.069789 6 C pz
324 -5.136984 14 H s 45 4.917255 2 C py
Vector 93 Occ=0.000000D+00 E= 3.141260D-01
MO Center= -5.0D-01, 1.9D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.203095 8 C s 101 13.981300 4 C s
43 -12.148406 2 C s 159 -10.489016 6 C s
160 -9.448182 6 C px 161 8.171718 6 C py
162 7.530364 6 C pz 130 -6.955764 5 C s
103 5.306654 4 C py 39 4.704041 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165376D-01
MO Center= -8.0D-01, -4.4D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.558919 4 C s 159 -9.174580 6 C s
162 7.698753 6 C pz 102 6.824573 4 C px
131 5.853948 5 C px 103 -4.635503 4 C py
201 -4.593658 8 C pz 314 4.077438 13 H s
285 -3.388563 11 N s 161 -3.199232 6 C py
Vector 95 Occ=0.000000D+00 E= 3.217406D-01
MO Center= -8.4D-01, -2.3D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.218823 8 C s 101 14.251914 4 C s
159 -12.360773 6 C s 160 9.778326 6 C px
130 -8.843366 5 C s 161 6.298050 6 C py
285 -6.297219 11 N s 256 -5.446552 10 O s
103 4.207006 4 C py 303 -3.209712 12 H s
Vector 96 Occ=0.000000D+00 E= 3.327196D-01
MO Center= -1.2D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.768977 4 C s 159 -10.159356 6 C s
178 6.900654 7 H s 162 -5.401541 6 C pz
198 4.934634 8 C s 102 4.279366 4 C px
160 4.251186 6 C px 46 -4.033986 2 C pz
285 -3.921291 11 N s 103 -3.331347 4 C py
Vector 97 Occ=0.000000D+00 E= 3.409898D-01
MO Center= -4.4D-01, 5.5D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.673258 11 N s 43 15.506685 2 C s
130 -10.145656 5 C s 160 -9.259966 6 C px
131 7.115988 5 C px 159 -6.777159 6 C s
303 5.704543 12 H s 104 -4.951502 4 C pz
102 4.851133 4 C px 14 -4.547472 1 O s
Vector 98 Occ=0.000000D+00 E= 3.548901D-01
MO Center= -3.8D-01, 7.4D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.202262 2 C s 130 -6.833066 5 C s
72 -6.366284 3 O s 101 -5.055801 4 C s
159 -4.407187 6 C s 131 4.207170 5 C px
324 4.064066 14 H s 102 4.005236 4 C px
103 3.833882 4 C py 162 3.782631 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.617361D-01
MO Center= -4.2D-02, 2.8D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.831104 5 C s 43 -23.337685 2 C s
159 22.575844 6 C s 198 -21.858616 8 C s
101 17.575228 4 C s 178 -7.377538 7 H s
46 7.130538 2 C pz 132 -6.939707 5 C py
161 -6.721070 6 C py 177 -6.370758 7 H s
Vector 100 Occ=0.000000D+00 E= 3.669836D-01
MO Center= 1.5D-01, -3.2D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.926875 4 C s 159 -12.420232 6 C s
198 -10.440214 8 C s 285 7.762487 11 N s
256 7.653005 10 O s 43 -7.573552 2 C s
131 7.057102 5 C px 102 6.192209 4 C px
132 -5.123329 5 C py 162 4.687049 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.813943D-01
MO Center= -7.3D-01, 6.9D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.926933 5 C s 198 -10.957005 8 C s
159 10.729574 6 C s 43 9.129054 2 C s
161 -8.029347 6 C py 162 -7.429668 6 C pz
14 -7.093085 1 O s 103 -6.821067 4 C py
132 6.007885 5 C py 133 5.138060 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.859692D-01
MO Center= 2.4D-01, -6.9D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.744758 4 C s 159 -21.191456 6 C s
198 -16.696519 8 C s 256 15.119911 10 O s
285 12.343640 11 N s 131 10.997056 5 C px
102 8.818994 4 C px 130 -8.187987 5 C s
162 7.636935 6 C pz 353 -7.597063 17 H s
Vector 103 Occ=0.000000D+00 E= 3.925800D-01
MO Center= -1.2D-01, -3.2D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.646578 4 C s 43 -17.016746 2 C s
159 -12.037366 6 C s 198 -10.255388 8 C s
14 8.252076 1 O s 303 -6.388255 12 H s
131 6.292324 5 C px 39 -6.120471 2 C s
133 6.029861 5 C pz 285 6.013422 11 N s
Vector 104 Occ=0.000000D+00 E= 3.957393D-01
MO Center= -5.8D-01, 2.7D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.010612 4 C s 159 -23.478728 6 C s
131 13.803072 5 C px 285 13.730199 11 N s
102 12.186173 4 C px 14 -10.763375 1 O s
198 -10.657812 8 C s 130 -9.903822 5 C s
43 9.398604 2 C s 132 -6.884965 5 C py
Vector 105 Occ=0.000000D+00 E= 4.146531D-01
MO Center= -2.1D-02, -4.2D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.158967 2 C s 285 -13.557175 11 N s
101 -12.159062 4 C s 14 -10.180857 1 O s
160 8.519482 6 C px 256 5.878936 10 O s
199 -5.677231 8 C px 303 5.635764 12 H s
46 -4.359133 2 C pz 104 -4.052385 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.293415D-01
MO Center= -2.8D-01, 3.0D-01, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.053352 2 C s 130 -9.353613 5 C s
159 -8.765303 6 C s 103 7.807620 4 C py
39 6.127675 2 C s 131 6.008378 5 C px
314 -5.564370 13 H s 227 5.270302 9 O s
162 4.993960 6 C pz 14 -4.665790 1 O s
Vector 107 Occ=0.000000D+00 E= 4.402016D-01
MO Center= -9.9D-02, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.676331 8 C s 159 24.073465 6 C s
101 -20.607469 4 C s 130 17.947736 5 C s
97 -9.834993 4 C s 131 -7.993742 5 C px
200 -6.272324 8 C py 161 -5.286409 6 C py
227 5.081035 9 O s 39 4.046336 2 C s
Vector 108 Occ=0.000000D+00 E= 4.486586D-01
MO Center= 4.8D-01, 2.6D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.944904 8 C s 132 7.276410 5 C py
101 -7.239475 4 C s 126 6.238247 5 C s
194 6.152143 8 C s 285 -6.012030 11 N s
227 -5.963818 9 O s 200 5.847704 8 C py
161 5.498106 6 C py 256 -5.465400 10 O s
Vector 109 Occ=0.000000D+00 E= 4.556778D-01
MO Center= -4.6D-01, 6.4D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.260684 6 C s 72 7.094537 3 O s
101 -7.027244 4 C s 43 -6.261518 2 C s
155 6.074453 6 C s 39 -4.778790 2 C s
162 4.609719 6 C pz 103 4.583881 4 C py
130 4.169416 5 C s 133 -3.752134 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.696338D-01
MO Center= -7.3D-02, 8.8D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.492369 6 C s 43 7.304782 2 C s
194 -6.340688 8 C s 133 -4.896399 5 C pz
39 4.651103 2 C s 227 4.091318 9 O s
14 -4.047206 1 O s 72 -3.959783 3 O s
162 3.898235 6 C pz 103 -3.843507 4 C py
Vector 111 Occ=0.000000D+00 E= 4.786473D-01
MO Center= -7.3D-01, 2.6D-01, -3.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.445560 2 C s 198 10.668038 8 C s
227 -7.844662 9 O s 14 -7.633596 1 O s
39 7.566739 2 C s 159 -6.593243 6 C s
155 6.248030 6 C s 97 6.127233 4 C s
130 -5.308339 5 C s 72 -4.679055 3 O s
Vector 112 Occ=0.000000D+00 E= 4.821362D-01
MO Center= 2.4D-01, 1.5D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.931932 4 C s 43 -14.082919 2 C s
159 -9.146634 6 C s 133 7.712059 5 C pz
161 -5.411372 6 C py 198 -5.082092 8 C s
344 5.097780 16 H s 126 -4.918384 5 C s
39 -4.715167 2 C s 103 -4.734118 4 C py
Vector 113 Occ=0.000000D+00 E= 4.994414D-01
MO Center= 2.1D-03, -9.6D-02, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.345950 8 C s 130 -14.130460 5 C s
159 -11.945058 6 C s 227 -8.433677 9 O s
194 8.263709 8 C s 161 8.075602 6 C py
43 6.064713 2 C s 200 5.569184 8 C py
285 5.217998 11 N s 256 -4.966187 10 O s
Vector 114 Occ=0.000000D+00 E= 5.211209D-01
MO Center= 1.8D+00, 1.3D-01, -2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.781222 5 C s 43 8.720137 2 C s
194 7.112701 8 C s 155 -6.372107 6 C s
373 -5.121424 19 H s 256 -4.966616 10 O s
198 4.276204 8 C s 130 -3.906075 5 C s
14 -3.640087 1 O s 39 3.510655 2 C s
center of mass
--------------
x = -0.13383931 y = -0.01711698 z = 0.08166240
moments of inertia (a.u.)
------------------
1491.135242050579 549.740731226105 441.063794490607
549.740731226105 1571.806759524051 -311.233818534414
441.063794490607 -311.233818534414 2271.054264901784
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.257351 3.175430 3.175430 -4.093508
1 0 1 0 0.145702 -0.860595 -0.860595 1.866893
1 0 0 1 -1.056250 -1.807821 -1.807821 2.559392
2 2 0 0 -41.144555 -343.177795 -343.177795 645.211036
2 1 1 0 4.298760 141.453495 141.453495 -278.608231
2 1 0 1 5.913663 114.588160 114.588160 -223.262657
2 0 2 0 -54.489689 -312.519900 -312.519900 570.550112
2 0 1 1 -6.595097 -77.184655 -77.184655 147.774213
2 0 0 2 -46.909820 -131.817306 -131.817306 216.724793
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
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=C5H9N1O4 charge=0 mult=1 machinejob:constance
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000060 0.000090 -0.000047
2 C -3.046146 2.389983 1.452533 0.000028 -0.000227 -0.000014
3 O -3.442392 4.419548 2.399770 -0.000053 0.000068 0.000019
4 C -2.088314 2.094245 -1.250369 -0.000016 0.000010 0.000019
5 C 0.810981 1.961418 -1.413716 0.000005 -0.000002 0.000020
6 C 2.118419 -0.190781 0.057871 0.000007 0.000009 0.000027
7 H 1.721610 0.038397 2.068163 -0.000005 -0.000003 -0.000018
8 C 1.034168 -2.779132 -0.696319 -0.000146 -0.000012 0.000046
9 O -1.071527 -3.466602 -0.109021 0.000076 0.000034 -0.000012
10 O 2.568626 -4.202257 -2.073984 0.000011 -0.000027 -0.000023
11 N 4.852132 -0.175333 -0.457714 -0.000008 0.000004 0.000024
12 H -2.854880 -1.231508 1.766625 -0.000027 0.000043 -0.000002
13 H -2.706745 3.760954 -2.281754 0.000022 0.000004 -0.000001
14 H -2.936277 0.440985 -2.134459 -0.000006 0.000039 -0.000009
15 H 1.594541 3.734799 -0.708440 0.000009 -0.000002 -0.000017
16 H 1.345908 1.808920 -3.402626 -0.000004 -0.000021 0.000003
17 H 4.155540 -3.232531 -2.183252 0.000041 0.000008 -0.000004
18 H 5.880869 -0.490460 1.121958 0.000001 -0.000005 -0.000002
19 H 5.426929 1.485529 -1.207175 0.000005 -0.000009 -0.000008
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 11.06 |
----------------------------------------
| WALL | 0.01 | 11.08 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 27 -551.83518353 -1.2D-07 0.00013 0.00002 0.00030 0.00077 1871.8
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 1.34416 -0.00013
2 Stretch 1 12 0.98117 -0.00004
3 Stretch 2 3 1.20362 0.00008
4 Stretch 2 4 1.52552 -0.00004
5 Stretch 4 5 1.53828 -0.00000
6 Stretch 4 13 1.08760 -0.00000
7 Stretch 4 14 1.08886 -0.00002
8 Stretch 5 6 1.54343 -0.00001
9 Stretch 5 15 1.09173 -0.00000
10 Stretch 5 16 1.09287 -0.00000
11 Stretch 6 7 1.09109 -0.00002
12 Stretch 6 8 1.53771 -0.00000
13 Stretch 6 11 1.47215 -0.00000
14 Stretch 8 9 1.21267 -0.00009
15 Stretch 8 10 1.32588 0.00006
16 Stretch 10 17 0.98583 0.00004
17 Stretch 11 18 1.01140 -0.00000
18 Stretch 11 19 1.01107 0.00000
19 Bend 1 2 3 121.15345 -0.00001
20 Bend 1 2 4 116.15937 0.00000
21 Bend 2 1 12 110.90211 -0.00002
22 Bend 2 4 5 112.87718 -0.00000
23 Bend 2 4 13 106.69873 0.00001
24 Bend 2 4 14 110.38630 -0.00000
25 Bend 3 2 4 122.67612 0.00000
26 Bend 4 5 6 116.90122 -0.00001
27 Bend 4 5 15 108.68220 0.00001
28 Bend 4 5 16 108.41066 -0.00000
29 Bend 5 4 13 107.99694 0.00000
30 Bend 5 4 14 110.49732 0.00000
31 Bend 5 6 7 108.88312 0.00000
32 Bend 5 6 8 111.04268 -0.00000
33 Bend 5 6 11 110.05286 0.00000
34 Bend 6 5 15 106.95077 -0.00000
35 Bend 6 5 16 108.37924 0.00000
36 Bend 6 8 9 122.92603 -0.00000
37 Bend 6 8 10 114.84244 -0.00001
38 Bend 6 11 18 112.01326 0.00001
39 Bend 6 11 19 111.90991 0.00000
40 Bend 7 6 8 106.27504 0.00000
41 Bend 7 6 11 111.66596 0.00000
42 Bend 8 6 11 108.87483 0.00000
43 Bend 8 10 17 104.96758 0.00001
44 Bend 9 8 10 122.22592 0.00001
45 Bend 13 4 14 108.17701 -0.00000
46 Bend 15 5 16 107.11682 -0.00000
47 Bend 18 11 19 107.79412 -0.00000
48 Torsion 1 2 4 5 -86.73011 0.00001
49 Torsion 1 2 4 13 154.80052 0.00001
50 Torsion 1 2 4 14 37.48214 0.00001
51 Torsion 2 4 5 6 58.90733 -0.00001
52 Torsion 2 4 5 15 -62.20156 -0.00001
53 Torsion 2 4 5 16 -178.30567 -0.00001
54 Torsion 3 2 1 12 -175.48065 -0.00001
55 Torsion 3 2 4 5 92.07219 0.00001
56 Torsion 3 2 4 13 -26.39718 0.00001
57 Torsion 3 2 4 14 -143.71556 0.00001
58 Torsion 4 2 1 12 3.34132 -0.00001
59 Torsion 4 5 6 7 -61.83782 -0.00000
60 Torsion 4 5 6 8 54.83816 -0.00000
61 Torsion 4 5 6 11 175.46296 -0.00001
62 Torsion 5 6 8 9 -70.89562 -0.00000
63 Torsion 5 6 8 10 108.25984 -0.00000
64 Torsion 5 6 11 18 138.41722 0.00000
65 Torsion 5 6 11 19 17.22590 -0.00000
66 Torsion 6 5 4 13 176.61683 -0.00000
67 Torsion 6 5 4 14 -65.24400 -0.00000
68 Torsion 6 8 10 17 3.77151 0.00000
69 Torsion 7 6 5 15 60.17696 0.00000
70 Torsion 7 6 5 16 175.35895 0.00000
71 Torsion 7 6 8 9 47.36981 -0.00000
72 Torsion 7 6 8 10 -133.47474 -0.00000
73 Torsion 7 6 11 18 17.37153 0.00000
74 Torsion 7 6 11 19 -103.81979 -0.00000
75 Torsion 8 6 5 15 176.85295 0.00000
76 Torsion 8 6 5 16 -67.96506 0.00000
77 Torsion 8 6 11 18 -99.66168 -0.00000
78 Torsion 8 6 11 19 139.14700 -0.00001
79 Torsion 9 8 6 11 167.78591 -0.00000
80 Torsion 9 8 10 17 -177.06647 0.00000
81 Torsion 10 8 6 11 -13.05864 -0.00000
82 Torsion 11 6 5 15 -62.52226 -0.00000
83 Torsion 11 6 5 16 52.65974 -0.00000
84 Torsion 13 4 5 15 55.50795 -0.00000
85 Torsion 13 4 5 16 -60.59616 -0.00000
86 Torsion 14 4 5 15 173.64712 -0.00000
87 Torsion 14 4 5 16 57.54301 -0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 27 -551.83518353 -1.2D-07 0.00013 0.00002 0.00030 0.00077 1871.8
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 1.34416 -0.00013
2 Stretch 1 12 0.98117 -0.00004
3 Stretch 2 3 1.20362 0.00008
4 Stretch 2 4 1.52552 -0.00004
5 Stretch 4 5 1.53828 -0.00000
6 Stretch 4 13 1.08760 -0.00000
7 Stretch 4 14 1.08886 -0.00002
8 Stretch 5 6 1.54343 -0.00001
9 Stretch 5 15 1.09173 -0.00000
10 Stretch 5 16 1.09287 -0.00000
11 Stretch 6 7 1.09109 -0.00002
12 Stretch 6 8 1.53771 -0.00000
13 Stretch 6 11 1.47215 -0.00000
14 Stretch 8 9 1.21267 -0.00009
15 Stretch 8 10 1.32588 0.00006
16 Stretch 10 17 0.98583 0.00004
17 Stretch 11 18 1.01140 -0.00000
18 Stretch 11 19 1.01107 0.00000
19 Bend 1 2 3 121.15345 -0.00001
20 Bend 1 2 4 116.15937 0.00000
21 Bend 2 1 12 110.90211 -0.00002
22 Bend 2 4 5 112.87718 -0.00000
23 Bend 2 4 13 106.69873 0.00001
24 Bend 2 4 14 110.38630 -0.00000
25 Bend 3 2 4 122.67612 0.00000
26 Bend 4 5 6 116.90122 -0.00001
27 Bend 4 5 15 108.68220 0.00001
28 Bend 4 5 16 108.41066 -0.00000
29 Bend 5 4 13 107.99694 0.00000
30 Bend 5 4 14 110.49732 0.00000
31 Bend 5 6 7 108.88312 0.00000
32 Bend 5 6 8 111.04268 -0.00000
33 Bend 5 6 11 110.05286 0.00000
34 Bend 6 5 15 106.95077 -0.00000
35 Bend 6 5 16 108.37924 0.00000
36 Bend 6 8 9 122.92603 -0.00000
37 Bend 6 8 10 114.84244 -0.00001
38 Bend 6 11 18 112.01326 0.00001
39 Bend 6 11 19 111.90991 0.00000
40 Bend 7 6 8 106.27504 0.00000
41 Bend 7 6 11 111.66596 0.00000
42 Bend 8 6 11 108.87483 0.00000
43 Bend 8 10 17 104.96758 0.00001
44 Bend 9 8 10 122.22592 0.00001
45 Bend 13 4 14 108.17701 -0.00000
46 Bend 15 5 16 107.11682 -0.00000
47 Bend 18 11 19 107.79412 -0.00000
48 Torsion 1 2 4 5 -86.73011 0.00001
49 Torsion 1 2 4 13 154.80052 0.00001
50 Torsion 1 2 4 14 37.48214 0.00001
51 Torsion 2 4 5 6 58.90733 -0.00001
52 Torsion 2 4 5 15 -62.20156 -0.00001
53 Torsion 2 4 5 16 -178.30567 -0.00001
54 Torsion 3 2 1 12 -175.48065 -0.00001
55 Torsion 3 2 4 5 92.07219 0.00001
56 Torsion 3 2 4 13 -26.39718 0.00001
57 Torsion 3 2 4 14 -143.71556 0.00001
58 Torsion 4 2 1 12 3.34132 -0.00001
59 Torsion 4 5 6 7 -61.83782 -0.00000
60 Torsion 4 5 6 8 54.83816 -0.00000
61 Torsion 4 5 6 11 175.46296 -0.00001
62 Torsion 5 6 8 9 -70.89562 -0.00000
63 Torsion 5 6 8 10 108.25984 -0.00000
64 Torsion 5 6 11 18 138.41722 0.00000
65 Torsion 5 6 11 19 17.22590 -0.00000
66 Torsion 6 5 4 13 176.61683 -0.00000
67 Torsion 6 5 4 14 -65.24400 -0.00000
68 Torsion 6 8 10 17 3.77151 0.00000
69 Torsion 7 6 5 15 60.17696 0.00000
70 Torsion 7 6 5 16 175.35895 0.00000
71 Torsion 7 6 8 9 47.36981 -0.00000
72 Torsion 7 6 8 10 -133.47474 -0.00000
73 Torsion 7 6 11 18 17.37153 0.00000
74 Torsion 7 6 11 19 -103.81979 -0.00000
75 Torsion 8 6 5 15 176.85295 0.00000
76 Torsion 8 6 5 16 -67.96506 0.00000
77 Torsion 8 6 11 18 -99.66168 -0.00000
78 Torsion 8 6 11 19 139.14700 -0.00001
79 Torsion 9 8 6 11 167.78591 -0.00000
80 Torsion 9 8 10 17 -177.06647 0.00000
81 Torsion 10 8 6 11 -13.05864 -0.00000
82 Torsion 11 6 5 15 -62.52226 -0.00000
83 Torsion 11 6 5 16 52.65974 -0.00000
84 Torsion 13 4 5 15 55.50795 -0.00000
85 Torsion 13 4 5 16 -60.59616 -0.00000
86 Torsion 14 4 5 15 173.64712 -0.00000
87 Torsion 14 4 5 16 57.54301 -0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.79247086 0.12695144 1.46120644
2 C 6.0000 -1.61195142 1.26472476 0.76864728
3 O 8.0000 -1.82163528 2.33872420 1.26990351
4 C 6.0000 -1.10508824 1.10822685 -0.66166700
5 C 6.0000 0.42915247 1.03793753 -0.74810611
6 C 6.0000 1.12101909 -0.10095672 0.03062380
7 H 1.0000 0.91103706 0.02031902 1.09442464
8 C 6.0000 0.54725801 -1.47065355 -0.36847614
9 O 8.0000 -0.56702773 -1.83444698 -0.05769166
10 O 8.0000 1.35925852 -2.22373860 -1.09750514
11 N 7.0000 2.56763782 -0.09278232 -0.24221172
12 H 1.0000 -1.51073729 -0.65168620 0.93485777
13 H 1.0000 -1.43234763 1.99021112 -1.20745235
14 H 1.0000 -1.55381094 0.23335926 -1.12950731
15 H 1.0000 0.84379504 1.97637087 -0.37489035
16 H 1.0000 0.71222395 0.95723949 -1.80059218
17 H 1.0000 2.19901740 -1.71058161 -1.15532753
18 H 1.0000 3.11202216 -0.25954011 0.59371464
19 H 1.0000 2.87180760 0.78610798 -0.63880930
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 568.6514987552
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.0935079206 1.8668928041 2.5593922322
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 1.34416 -0.00983
2 Stretch 1 12 0.98117 -0.00224
3 Stretch 2 3 1.20362 -0.01174
4 Stretch 2 4 1.52552 0.01738
5 Stretch 4 5 1.53828 0.00024
6 Stretch 4 13 1.08760 -0.01154
7 Stretch 4 14 1.08886 -0.00168
8 Stretch 5 6 1.54343 0.00680
9 Stretch 5 15 1.09173 -0.00637
10 Stretch 5 16 1.09287 -0.00566
11 Stretch 6 7 1.09109 -0.00356
12 Stretch 6 8 1.53771 -0.00376
13 Stretch 6 11 1.47215 -0.02054
14 Stretch 8 9 1.21267 -0.00754
15 Stretch 8 10 1.32588 -0.03127
16 Stretch 10 17 0.98583 -0.00668
17 Stretch 11 18 1.01140 -0.01279
18 Stretch 11 19 1.01107 -0.01522
19 Bend 1 2 3 121.15345 -1.44945
20 Bend 1 2 4 116.15937 2.69739
21 Bend 2 1 12 110.90211 -3.90867
22 Bend 2 4 5 112.87718 -1.53340
23 Bend 2 4 13 106.69873 -0.08812
24 Bend 2 4 14 110.38630 1.05362
25 Bend 3 2 4 122.67612 -1.23387
26 Bend 4 5 6 116.90122 1.13929
27 Bend 4 5 15 108.68220 0.13205
28 Bend 4 5 16 108.41066 0.98208
29 Bend 5 4 13 107.99694 -0.97396
30 Bend 5 4 14 110.49732 -2.02351
31 Bend 5 6 7 108.88312 -1.68376
32 Bend 5 6 8 111.04268 -1.95235
33 Bend 5 6 11 110.05286 -1.98852
34 Bend 6 5 15 106.95077 -1.92897
35 Bend 6 5 16 108.37924 -0.98421
36 Bend 6 8 9 122.92603 -2.54915
37 Bend 6 8 10 114.84244 3.62209
38 Bend 6 11 18 112.01326 3.19264
39 Bend 6 11 19 111.90991 2.97603
40 Bend 7 6 8 106.27504 -0.62809
41 Bend 7 6 11 111.66596 4.38633
42 Bend 8 6 11 108.87483 2.14458
43 Bend 8 10 17 104.96758 -1.16999
44 Bend 9 8 10 122.22592 -0.89433
45 Bend 13 4 14 108.17701 4.01928
46 Bend 15 5 16 107.11682 0.65488
47 Bend 18 11 19 107.79412 3.37409
48 Torsion 1 2 4 5 -86.73011 2.96759
49 Torsion 1 2 4 13 154.80052 5.14881
50 Torsion 1 2 4 14 37.48214 -0.04748
51 Torsion 2 4 5 6 58.90733 -2.46176
52 Torsion 2 4 5 15 -62.20156 -0.82373
53 Torsion 2 4 5 16 -178.30567 -2.17936
54 Torsion 3 2 1 12 -175.48065 9.97775
55 Torsion 3 2 4 5 92.07219 3.55464
56 Torsion 3 2 4 13 -26.39718 5.73586
57 Torsion 3 2 4 14 -143.71556 0.53957
58 Torsion 4 2 1 12 3.34132 10.55795
59 Torsion 4 5 6 7 -61.83782 -1.26819
60 Torsion 4 5 6 8 54.83816 -4.36656
61 Torsion 4 5 6 11 175.46296 -4.35142
62 Torsion 5 6 8 9 -70.89562 -33.22104
63 Torsion 5 6 8 10 108.25984 -38.89031
64 Torsion 5 6 11 18 138.41722 77.97064
65 Torsion 5 6 11 19 17.22590 70.04916
66 Torsion 6 5 4 13 176.61683 -4.18447
67 Torsion 6 5 4 14 -65.24400 -1.03965
68 Torsion 6 8 10 17 3.77151 6.57272
69 Torsion 7 6 5 15 60.17696 -1.82612
70 Torsion 7 6 5 16 175.35895 -2.59711
71 Torsion 7 6 8 9 47.36981 -36.81362
72 Torsion 7 6 8 10 -133.47474 -42.48288
73 Torsion 7 6 11 18 17.37153 78.44916
74 Torsion 7 6 11 19 -103.81979 70.52768
75 Torsion 8 6 5 15 176.85295 -4.92450
76 Torsion 8 6 5 16 -67.96506 -5.69548
77 Torsion 8 6 11 18 -99.66168 75.71268
78 Torsion 8 6 11 19 139.14700 67.79120
79 Torsion 9 8 6 11 167.78591 -30.94917
80 Torsion 9 8 10 17 -177.06647 1.04374
81 Torsion 10 8 6 11 -13.05864 -36.61843
82 Torsion 11 6 5 15 -62.52226 -4.90935
83 Torsion 11 6 5 16 52.65974 -5.68034
84 Torsion 13 4 5 15 55.50795 -2.54644
85 Torsion 13 4 5 16 -60.59616 -3.90207
86 Torsion 14 4 5 15 173.64712 0.59837
87 Torsion 14 4 5 16 57.54301 -0.75725
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.54009 | 1.34416
3 O | 2 C | 2.27451 | 1.20362
4 C | 2 C | 2.88281 | 1.52552
5 C | 4 C | 2.90693 | 1.53828
6 C | 5 C | 2.91666 | 1.54343
7 H | 6 C | 2.06186 | 1.09109
8 C | 6 C | 2.90585 | 1.53771
9 O | 8 C | 2.29161 | 1.21267
10 O | 8 C | 2.50556 | 1.32588
11 N | 6 C | 2.78195 | 1.47215
12 H | 1 O | 1.85414 | 0.98117
13 H | 4 C | 2.05527 | 1.08760
14 H | 4 C | 2.05765 | 1.08886
15 H | 5 C | 2.06307 | 1.09173
16 H | 5 C | 2.06523 | 1.09287
17 H | 10 O | 1.86296 | 0.98583
18 H | 11 N | 1.91127 | 1.01140
19 H | 11 N | 1.91064 | 1.01107
------------------------------------------------------------------------------
number of included internuclear distances: 18
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 12 H | 110.90
1 O | 2 C | 3 O | 121.15
1 O | 2 C | 4 C | 116.16
3 O | 2 C | 4 C | 122.68
2 C | 4 C | 5 C | 112.88
2 C | 4 C | 13 H | 106.70
2 C | 4 C | 14 H | 110.39
5 C | 4 C | 13 H | 108.00
5 C | 4 C | 14 H | 110.50
13 H | 4 C | 14 H | 108.18
4 C | 5 C | 6 C | 116.90
4 C | 5 C | 15 H | 108.68
4 C | 5 C | 16 H | 108.41
6 C | 5 C | 15 H | 106.95
6 C | 5 C | 16 H | 108.38
15 H | 5 C | 16 H | 107.12
5 C | 6 C | 7 H | 108.88
5 C | 6 C | 8 C | 111.04
5 C | 6 C | 11 N | 110.05
7 H | 6 C | 8 C | 106.28
7 H | 6 C | 11 N | 111.67
8 C | 6 C | 11 N | 108.87
6 C | 8 C | 9 O | 122.93
6 C | 8 C | 10 O | 114.84
9 O | 8 C | 10 O | 122.23
8 C | 10 O | 17 H | 104.97
6 C | 11 N | 18 H | 112.01
6 C | 11 N | 19 H | 111.91
18 H | 11 N | 19 H | 107.79
------------------------------------------------------------------------------
number of included internuclear angles: 29
==============================================================================
Task times cpu: 1852.5s wall: 1871.2s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14548E-06
Largest S eigenvalue : 6.14548E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 1852.6
Time prior to 1st pass: 1852.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250088
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -551.8351835317 -1.12D+03 3.04D-07 7.01D-09 1858.3
d= 0,ls=0.0,diis 2 -551.8351835298 1.85D-09 6.84D-07 2.80D-08 1863.9
Total DFT energy = -551.835183529828
One electron energy = -1880.951514299871
Coulomb energy = 832.339121184796
Exchange-Corr. energy = -71.874289170002
Nuclear repulsion energy = 568.651498755249
Numeric. integr. density = 78.000040030092
Total iterative time = 11.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.020418D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565212 4 C s 89 0.452873 4 C s
Vector 11 Occ=2.000000D+00 E=-1.138548D+00
MO Center= 8.2D-01, -1.9D+00, -6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.408459 10 O s 252 0.252276 10 O s
219 0.248956 9 O s 190 0.226975 8 C s
Vector 12 Occ=2.000000D+00 E=-1.099438D+00
MO Center= -1.7D+00, 8.3D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.401208 1 O s 64 0.260794 3 O s
10 0.244834 1 O s 35 0.230113 2 C s
68 0.156725 3 O s
Vector 13 Occ=2.000000D+00 E=-1.056534D+00
MO Center= 2.3D-01, -1.7D+00, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413839 9 O s 248 -0.305498 10 O s
223 0.300106 9 O s 252 -0.194611 10 O s
Vector 14 Occ=2.000000D+00 E=-1.018660D+00
MO Center= -1.7D+00, 1.3D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402613 3 O s 6 -0.331070 1 O s
68 0.278268 3 O s 10 -0.210874 1 O s
Vector 15 Occ=2.000000D+00 E=-9.484365D-01
MO Center= 2.2D+00, -1.6D-02, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.433079 11 N s 151 0.224692 6 C s
281 0.223141 11 N s 273 -0.150518 11 N s
Vector 16 Occ=2.000000D+00 E=-8.253409D-01
MO Center= 1.8D-01, 7.8D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.313984 5 C s 93 0.263972 4 C s
277 -0.175484 11 N s
Vector 17 Occ=2.000000D+00 E=-7.434818D-01
MO Center= 3.8D-01, 2.1D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.294917 6 C s 93 -0.264021 4 C s
277 -0.163373 11 N s 190 0.155596 8 C s
Vector 18 Occ=2.000000D+00 E=-6.735699D-01
MO Center= 2.0D-01, 4.4D-01, -4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297803 5 C s 190 -0.188743 8 C s
93 -0.175163 4 C s 35 -0.157142 2 C s
Vector 19 Occ=2.000000D+00 E=-6.366685D-01
MO Center= 9.6D-01, -1.6D+00, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.267904 10 O px 190 -0.198049 8 C s
245 0.183244 10 O px 253 0.175604 10 O px
Vector 20 Occ=2.000000D+00 E=-6.112302D-01
MO Center= -1.3D+00, 2.0D-01, 8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288281 1 O py 35 0.241607 2 C s
4 0.197039 1 O py 12 0.184124 1 O py
Vector 21 Occ=2.000000D+00 E=-5.653945D-01
MO Center= 8.3D-01, -2.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.157363 8 C s
Vector 22 Occ=2.000000D+00 E=-5.519479D-01
MO Center= 1.4D+00, 1.5D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.168607 11 N pz 362 0.167297 18 H s
Vector 23 Occ=2.000000D+00 E=-5.287454D-01
MO Center= 1.1D+00, -1.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205326 11 N px 152 0.188639 6 C px
Vector 24 Occ=2.000000D+00 E=-5.128457D-01
MO Center= -3.5D-01, 4.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172530 2 C s
Vector 25 Occ=2.000000D+00 E=-4.998432D-01
MO Center= 1.2D-01, -4.2D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.186255 9 O px
Vector 26 Occ=2.000000D+00 E=-4.781838D-01
MO Center= 2.7D-01, -1.0D+00, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192407 8 C px 223 0.183421 9 O s
220 -0.170663 9 O px 251 0.156122 10 O pz
Vector 27 Occ=2.000000D+00 E=-4.629255D-01
MO Center= -4.6D-01, -1.0D-01, -7.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.243081 4 C s 159 -0.183962 6 C s
9 -0.154080 1 O pz
Vector 28 Occ=2.000000D+00 E=-4.572132D-01
MO Center= -8.1D-01, 1.1D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.163179 3 O s 36 0.159907 2 C px
Vector 29 Occ=2.000000D+00 E=-4.464789D-01
MO Center= -5.9D-01, 9.0D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.182088 3 O s 66 0.168859 3 O py
250 0.150989 10 O py
Vector 30 Occ=2.000000D+00 E=-4.231819D-01
MO Center= -4.9D-02, -1.1D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145606 5 C pz 251 0.132586 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.085305D-01
MO Center= -2.3D-01, 6.0D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.218007 6 C s 198 -0.204623 8 C s
130 0.201029 5 C s 250 0.174946 10 O py
Vector 32 Occ=2.000000D+00 E=-3.977561D-01
MO Center= -9.8D-02, 4.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.168942 8 C s
Vector 33 Occ=2.000000D+00 E=-3.877087D-01
MO Center= -1.1D-01, 4.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.188464 5 C px 94 0.175089 4 C px
Vector 34 Occ=2.000000D+00 E=-3.641499D-01
MO Center= -1.1D+00, 6.6D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244133 1 O pz 13 0.195229 1 O pz
5 0.169275 1 O pz 10 0.164912 1 O s
Vector 35 Occ=2.000000D+00 E=-3.513602D-01
MO Center= 3.4D-01, -1.8D+00, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.328403 4 C s 159 -0.304965 6 C s
222 -0.262857 9 O pz 251 0.247726 10 O pz
226 -0.232437 9 O pz 255 0.227094 10 O pz
130 -0.192381 5 C s 218 -0.179559 9 O pz
247 0.168896 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.351637D-01
MO Center= 1.4D+00, -6.4D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.196749 11 N pz 279 0.195163 11 N py
283 0.193132 11 N py 221 0.190868 9 O py
284 0.185751 11 N pz 225 0.178244 9 O py
281 -0.159553 11 N s
Vector 37 Occ=2.000000D+00 E=-3.198944D-01
MO Center= -1.6D+00, 1.1D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.280864 3 O px 7 0.264782 1 O px
11 0.254337 1 O px 69 -0.242856 3 O px
61 -0.192030 3 O px 3 0.181607 1 O px
Vector 38 Occ=2.000000D+00 E=-2.987404D-01
MO Center= 6.2D-01, -8.4D-01, -9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253823 9 O py 225 0.241044 9 O py
217 0.176230 9 O py 279 -0.164020 11 N py
283 -0.157528 11 N py
Vector 39 Occ=2.000000D+00 E=-2.760364D-01
MO Center= -1.7D+00, 1.9D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.439966 4 C s 67 -0.346568 3 O pz
71 -0.315487 3 O pz 159 -0.255894 6 C s
63 -0.240002 3 O pz 43 -0.191270 2 C s
Vector 40 Occ=0.000000D+00 E=-3.804631D-02
MO Center= 2.2D+00, 2.2D-01, -2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.381394 6 C s 130 1.171743 5 C s
43 1.110410 2 C s 364 -0.757521 18 H s
160 0.691229 6 C px 334 -0.633266 15 H s
178 -0.602277 7 H s 374 -0.586024 19 H s
155 0.486542 6 C s 281 0.458666 11 N s
Vector 41 Occ=0.000000D+00 E=-3.257458D-02
MO Center= 1.3D+00, -9.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.615830 6 C s 374 -0.538398 19 H s
364 -0.508941 18 H s 130 0.484633 5 C s
160 0.402909 6 C px 197 -0.372719 8 C pz
162 -0.370121 6 C pz 281 0.370424 11 N s
178 0.362884 7 H s 344 -0.338308 16 H s
Vector 42 Occ=0.000000D+00 E=-1.458478D-02
MO Center= 1.4D-01, 9.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.855890 4 C s 344 -1.635425 16 H s
198 1.275670 8 C s 314 -1.104740 13 H s
159 -1.013180 6 C s 178 0.841038 7 H s
364 0.805077 18 H s 133 -0.771081 5 C pz
161 0.548999 6 C py 162 -0.433308 6 C pz
Vector 43 Occ=0.000000D+00 E=-6.684272D-04
MO Center= 1.4D+00, 4.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.252251 8 C s 374 1.669354 19 H s
178 -1.572982 7 H s 130 -1.222697 5 C s
334 1.125577 15 H s 324 -1.085635 14 H s
162 0.954007 6 C pz 161 0.914705 6 C py
133 -0.869191 5 C pz 200 0.769234 8 C py
Vector 44 Occ=0.000000D+00 E= 6.084123D-03
MO Center= -1.1D+00, 1.4D+00, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.772870 4 C s 198 2.046619 8 C s
178 -1.521192 7 H s 314 -1.497984 13 H s
43 1.217006 2 C s 131 1.212672 5 C px
334 -1.057932 15 H s 159 -1.031652 6 C s
162 0.897575 6 C pz 103 0.759126 4 C py
Vector 45 Occ=0.000000D+00 E= 6.700046D-03
MO Center= 1.6D+00, -3.4D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.422428 8 C s 354 -1.935512 17 H s
159 -1.844293 6 C s 130 -1.796858 5 C s
344 -1.298780 16 H s 161 1.191476 6 C py
178 1.124251 7 H s 334 1.028509 15 H s
199 0.950420 8 C px 314 0.919470 13 H s
Vector 46 Occ=0.000000D+00 E= 2.717875D-02
MO Center= 1.1D+00, 4.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.387901 4 C s 159 -3.480646 6 C s
160 2.554799 6 C px 364 -2.229969 18 H s
178 2.113130 7 H s 314 -1.861672 13 H s
334 1.782061 15 H s 132 -1.650467 5 C py
43 -1.565573 2 C s 131 1.252905 5 C px
Vector 47 Occ=0.000000D+00 E= 3.211749D-02
MO Center= -3.5D-01, 3.7D-01, -8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.764837 6 C s 101 6.486236 4 C s
130 -4.236629 5 C s 324 -3.652525 14 H s
344 2.959396 16 H s 103 -2.840292 4 C py
314 2.819070 13 H s 198 2.790404 8 C s
374 -2.212237 19 H s 131 1.863251 5 C px
Vector 48 Occ=0.000000D+00 E= 3.393639D-02
MO Center= 8.9D-01, 4.1D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 4.078632 16 H s 198 3.824251 8 C s
314 -3.122505 13 H s 334 -2.722705 15 H s
130 -2.589553 5 C s 43 2.379700 2 C s
133 2.327089 5 C pz 178 2.333704 7 H s
101 -2.220351 4 C s 354 -2.211160 17 H s
Vector 49 Occ=0.000000D+00 E= 4.391582D-02
MO Center= 2.5D-01, -5.6D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.034264 2 C s 101 -5.934273 4 C s
198 5.872946 8 C s 130 -4.515719 5 C s
334 3.881070 15 H s 324 3.315724 14 H s
161 3.198983 6 C py 103 2.773808 4 C py
314 -2.406107 13 H s 304 -2.334646 12 H s
Vector 50 Occ=0.000000D+00 E= 5.241972D-02
MO Center= 2.4D-01, -8.0D-02, -1.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.874642 5 C px 43 3.748209 2 C s
334 3.579393 15 H s 178 -3.477546 7 H s
132 -3.184316 5 C py 324 3.052272 14 H s
162 2.711021 6 C pz 103 2.639145 4 C py
102 2.469073 4 C px 160 -2.286420 6 C px
Vector 51 Occ=0.000000D+00 E= 6.098864D-02
MO Center= 4.2D-01, 5.8D-01, 2.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.232176 2 C s 285 -4.438624 11 N s
160 3.528629 6 C px 101 -3.402137 4 C s
159 3.238184 6 C s 314 2.920401 13 H s
364 -2.737518 18 H s 344 -2.708212 16 H s
130 2.533876 5 C s 131 2.452298 5 C px
Vector 52 Occ=0.000000D+00 E= 7.358275D-02
MO Center= 9.6D-01, 2.1D-01, 9.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.677026 11 N s 178 4.784855 7 H s
101 -4.707292 4 C s 160 -4.242144 6 C px
130 -3.138838 5 C s 374 3.059558 19 H s
131 -2.899734 5 C px 162 -2.406666 6 C pz
198 -2.224354 8 C s 200 -1.719703 8 C py
Vector 53 Occ=0.000000D+00 E= 8.257758D-02
MO Center= -9.0D-01, 6.3D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.268607 4 C s 43 -10.131425 2 C s
45 3.199194 2 C py 104 2.986515 4 C pz
46 2.847707 2 C pz 159 -2.829403 6 C s
103 -2.724944 4 C py 200 -2.696059 8 C py
160 -2.602479 6 C px 324 -2.577078 14 H s
Vector 54 Occ=0.000000D+00 E= 8.511184D-02
MO Center= 1.7D-01, -3.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.780568 4 C s 159 -8.119693 6 C s
160 -5.670168 6 C px 43 -4.353408 2 C s
131 3.701894 5 C px 285 3.501165 11 N s
130 -3.425226 5 C s 324 3.433600 14 H s
314 -3.036400 13 H s 178 2.185829 7 H s
Vector 55 Occ=0.000000D+00 E= 8.777382D-02
MO Center= 7.4D-02, 4.4D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.731313 8 C s 43 6.212949 2 C s
161 5.152838 6 C py 104 -4.862067 4 C pz
130 -3.834444 5 C s 324 -2.608725 14 H s
101 -2.557881 4 C s 199 2.343978 8 C px
159 -2.219184 6 C s 200 2.007996 8 C py
Vector 56 Occ=0.000000D+00 E= 9.247718D-02
MO Center= 3.7D-01, -7.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.427428 8 C s 159 -7.324233 6 C s
130 -6.688524 5 C s 200 4.478507 8 C py
43 4.380078 2 C s 101 3.688596 4 C s
102 2.047976 4 C px 201 1.823893 8 C pz
160 1.721406 6 C px 227 -1.620833 9 O s
Vector 57 Occ=0.000000D+00 E= 9.851905D-02
MO Center= -4.0D-01, 6.9D-01, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.050738 8 C s 43 8.723325 2 C s
101 -8.314135 4 C s 130 -5.274560 5 C s
161 5.162898 6 C py 46 -3.665007 2 C pz
200 2.565269 8 C py 314 -2.302824 13 H s
131 -2.183776 5 C px 104 -1.857065 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.025163D-01
MO Center= 1.2D-01, 1.3D+00, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.573722 4 C s 131 5.439072 5 C px
334 -4.561774 15 H s 159 -4.303392 6 C s
43 3.859152 2 C s 198 3.844047 8 C s
344 -3.845498 16 H s 314 -2.708999 13 H s
103 2.413722 4 C py 178 1.949968 7 H s
Vector 59 Occ=0.000000D+00 E= 1.057022D-01
MO Center= 1.6D-01, -4.8D-01, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.744496 4 C s 159 -14.820233 6 C s
198 12.536393 8 C s 130 -10.561654 5 C s
162 7.504019 6 C pz 160 -6.156822 6 C px
285 5.260462 11 N s 131 5.118337 5 C px
43 -4.693663 2 C s 178 -4.601568 7 H s
Vector 60 Occ=0.000000D+00 E= 1.102808D-01
MO Center= 8.5D-01, 4.8D-02, 9.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.267327 6 C s 101 -12.183258 4 C s
130 9.556416 5 C s 43 8.936814 2 C s
178 -7.671373 7 H s 198 -5.141390 8 C s
162 3.973541 6 C pz 131 -3.390819 5 C px
102 -2.610091 4 C px 200 -2.398334 8 C py
Vector 61 Occ=0.000000D+00 E= 1.178476D-01
MO Center= 6.4D-01, -7.2D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.975520 8 C s 43 -10.911614 2 C s
161 7.677173 6 C py 159 -6.475743 6 C s
101 6.085781 4 C s 104 5.688368 4 C pz
131 -5.375784 5 C px 130 -5.346369 5 C s
133 -4.780846 5 C pz 178 4.272997 7 H s
Vector 62 Occ=0.000000D+00 E= 1.285699D-01
MO Center= -2.6D-01, 1.2D+00, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.608314 4 C s 178 -7.478208 7 H s
162 6.600220 6 C pz 334 6.470925 15 H s
132 -6.022324 5 C py 133 -5.081834 5 C pz
344 -4.964885 16 H s 198 -4.160261 8 C s
131 4.017506 5 C px 44 2.952044 2 C px
Vector 63 Occ=0.000000D+00 E= 1.302778D-01
MO Center= 9.0D-02, 5.2D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.455109 8 C s 159 -16.413724 6 C s
130 -14.785445 5 C s 101 9.140258 4 C s
161 7.797924 6 C py 103 -6.151384 4 C py
200 5.856291 8 C py 314 5.845386 13 H s
334 -5.444958 15 H s 132 4.899408 5 C py
Vector 64 Occ=0.000000D+00 E= 1.337072D-01
MO Center= 3.1D-01, 3.3D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.968255 6 C s 43 -7.861311 2 C s
131 -7.791682 5 C px 102 -6.484999 4 C px
130 6.245662 5 C s 285 -5.842691 11 N s
101 -5.780250 4 C s 160 5.726978 6 C px
46 5.257542 2 C pz 103 4.588601 4 C py
Vector 65 Occ=0.000000D+00 E= 1.376372D-01
MO Center= 6.0D-01, 2.8D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.208918 4 C s 162 5.214316 6 C pz
344 -4.161707 16 H s 160 3.911551 6 C px
324 -3.815549 14 H s 178 -3.584006 7 H s
133 -3.462119 5 C pz 354 3.119162 17 H s
45 3.034453 2 C py 199 -2.945910 8 C px
Vector 66 Occ=0.000000D+00 E= 1.415503D-01
MO Center= -7.5D-01, 3.1D-02, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.475212 8 C s 324 10.674667 14 H s
161 9.521172 6 C py 133 -6.802157 5 C pz
130 -6.313226 5 C s 199 5.224749 8 C px
43 -5.040381 2 C s 103 4.890900 4 C py
344 -4.883502 16 H s 178 -4.775471 7 H s
Vector 67 Occ=0.000000D+00 E= 1.442511D-01
MO Center= 2.4D-01, 6.8D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.057859 4 C s 159 -15.655912 6 C s
130 -10.648000 5 C s 198 10.014531 8 C s
160 4.626183 6 C px 344 4.354905 16 H s
314 -4.113494 13 H s 102 2.543343 4 C px
199 2.391645 8 C px 162 2.163984 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.486788D-01
MO Center= 3.5D-01, -4.7D-02, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.662389 4 C s 43 -22.182062 2 C s
46 6.750112 2 C pz 104 6.402376 4 C pz
159 -6.175983 6 C s 130 4.722695 5 C s
314 3.609499 13 H s 324 -3.156695 14 H s
44 -3.007696 2 C px 133 3.009643 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.516149D-01
MO Center= 9.5D-01, -1.9D-02, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.886781 5 C s 198 -10.448119 8 C s
159 8.362902 6 C s 43 -8.267426 2 C s
285 -5.020642 11 N s 160 4.136420 6 C px
101 3.556447 4 C s 131 -3.325644 5 C px
200 -2.960334 8 C py 161 -2.910659 6 C py
Vector 70 Occ=0.000000D+00 E= 1.577917D-01
MO Center= -3.0D-01, 6.3D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.162296 2 C s 130 -8.246051 5 C s
132 -7.775739 5 C py 102 7.546061 4 C px
334 7.523763 15 H s 304 -5.853907 12 H s
159 -5.626747 6 C s 45 -5.486954 2 C py
324 5.111069 14 H s 101 -4.775076 4 C s
Vector 71 Occ=0.000000D+00 E= 1.594544D-01
MO Center= 6.4D-02, 6.6D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.545352 2 C s 198 -14.504024 8 C s
161 -9.485162 6 C py 102 8.277384 4 C px
103 -6.731838 4 C py 314 6.224426 13 H s
133 5.843882 5 C pz 46 -5.162854 2 C pz
104 -4.608042 4 C pz 160 4.340295 6 C px
Vector 72 Occ=0.000000D+00 E= 1.758813D-01
MO Center= 1.8D+00, 9.6D-03, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.222018 4 C s 43 6.102860 2 C s
178 -5.833961 7 H s 159 4.702027 6 C s
364 4.080064 18 H s 288 -3.833644 11 N pz
162 3.328832 6 C pz 104 -3.215324 4 C pz
314 -2.899184 13 H s 131 -2.776499 5 C px
Vector 73 Occ=0.000000D+00 E= 1.816561D-01
MO Center= 8.8D-01, 6.5D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.686225 6 C s 130 17.104804 5 C s
43 -15.037981 2 C s 198 -14.416587 8 C s
101 -11.125958 4 C s 131 -10.095777 5 C px
102 -8.475910 4 C px 178 -4.894939 7 H s
104 4.818287 4 C pz 46 3.845364 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.913407D-01
MO Center= 7.1D-02, 4.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.890884 4 C s 159 -28.666238 6 C s
131 17.987302 5 C px 43 -14.180390 2 C s
132 -11.324718 5 C py 102 11.222087 4 C px
285 10.216847 11 N s 130 -9.706339 5 C s
162 9.175443 6 C pz 198 -6.786709 8 C s
Vector 75 Occ=0.000000D+00 E= 1.985735D-01
MO Center= -3.2D-01, 2.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.725285 4 C s 159 -19.925972 6 C s
198 18.184693 8 C s 130 -11.336527 5 C s
131 8.442727 5 C px 43 -7.163782 2 C s
162 6.466989 6 C pz 104 5.662297 4 C pz
178 -5.240332 7 H s 102 4.782394 4 C px
Vector 76 Occ=0.000000D+00 E= 2.053780D-01
MO Center= 2.0D-01, -1.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.657827 4 C s 43 -18.469205 2 C s
198 -16.606015 8 C s 161 -12.295291 6 C py
131 9.161089 5 C px 130 9.056407 5 C s
162 6.775520 6 C pz 133 5.712073 5 C pz
159 -4.960969 6 C s 132 -4.902593 5 C py
Vector 77 Occ=0.000000D+00 E= 2.096310D-01
MO Center= 1.1D+00, -7.7D-02, -3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.499440 8 C s 101 10.363487 4 C s
162 7.367734 6 C pz 43 -7.215748 2 C s
161 6.868731 6 C py 159 -6.582033 6 C s
285 -6.382128 11 N s 178 -5.953428 7 H s
199 5.372923 8 C px 160 4.641899 6 C px
Vector 78 Occ=0.000000D+00 E= 2.158738D-01
MO Center= -7.3D-02, 4.5D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.319655 4 C s 43 -17.296460 2 C s
198 -10.086316 8 C s 104 9.852162 4 C pz
132 -8.566029 5 C py 133 -8.204983 5 C pz
130 5.590172 5 C s 334 5.578185 15 H s
344 -4.917763 16 H s 200 -4.013932 8 C py
Vector 79 Occ=0.000000D+00 E= 2.242421D-01
MO Center= 1.2D-01, 4.1D-01, 5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.572488 8 C s 159 -15.632592 6 C s
130 -13.400982 5 C s 161 12.750221 6 C py
101 12.400933 4 C s 285 -6.098548 11 N s
200 6.016015 8 C py 103 5.448017 4 C py
43 -4.312775 2 C s 160 4.095388 6 C px
Vector 80 Occ=0.000000D+00 E= 2.289554D-01
MO Center= -3.6D-01, -6.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.407922 4 C s 159 -8.736362 6 C s
198 -7.718302 8 C s 161 -7.460310 6 C py
131 7.104210 5 C px 133 6.041020 5 C pz
102 5.253835 4 C px 178 4.687820 7 H s
162 -4.294958 6 C pz 194 3.458429 8 C s
Vector 81 Occ=0.000000D+00 E= 2.374394D-01
MO Center= 7.1D-01, -1.6D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.002534 6 C s 198 -11.880636 8 C s
43 11.499785 2 C s 101 -11.130534 4 C s
130 9.890394 5 C s 161 -6.532993 6 C py
126 -4.398734 5 C s 103 4.336864 4 C py
104 -4.182556 4 C pz 285 -3.827752 11 N s
Vector 82 Occ=0.000000D+00 E= 2.413357D-01
MO Center= -3.7D-01, 1.0D+00, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.579683 2 C s 130 -19.499214 5 C s
159 -15.522695 6 C s 131 13.044905 5 C px
102 11.321577 4 C px 104 -9.922712 4 C pz
46 -9.133914 2 C pz 198 8.842612 8 C s
101 -6.337818 4 C s 44 5.874674 2 C px
Vector 83 Occ=0.000000D+00 E= 2.504295D-01
MO Center= 4.4D-01, -2.8D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.580361 6 C s 101 -15.148221 4 C s
130 11.095579 5 C s 285 -10.643777 11 N s
132 -6.507690 5 C py 103 6.462110 4 C py
198 -6.200062 8 C s 178 -5.865567 7 H s
43 5.762198 2 C s 160 5.763482 6 C px
Vector 84 Occ=0.000000D+00 E= 2.619680D-01
MO Center= 1.4D-01, -3.5D-02, -5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.845921 8 C s 43 -9.454707 2 C s
101 7.994095 4 C s 162 6.859702 6 C pz
178 -6.654700 7 H s 104 5.763184 4 C pz
161 4.925374 6 C py 155 4.524867 6 C s
159 -3.930275 6 C s 126 -3.780163 5 C s
Vector 85 Occ=0.000000D+00 E= 2.710009D-01
MO Center= -3.9D-02, -9.9D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -29.068913 8 C s 159 27.055546 6 C s
101 -24.507127 4 C s 130 20.843495 5 C s
200 -8.313019 8 C py 285 -7.577110 11 N s
43 6.249147 2 C s 126 5.503638 5 C s
161 -5.233438 6 C py 227 4.324543 9 O s
Vector 86 Occ=0.000000D+00 E= 2.731749D-01
MO Center= -6.2D-01, -1.8D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.163301 4 C s 159 -18.658013 6 C s
43 -15.338348 2 C s 131 7.765846 5 C px
132 -7.398885 5 C py 103 7.008426 4 C py
130 -6.872399 5 C s 104 6.260300 4 C pz
285 6.155734 11 N s 324 5.587210 14 H s
Vector 87 Occ=0.000000D+00 E= 2.782494D-01
MO Center= 4.4D-01, -4.5D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.848603 4 C s 159 -18.158061 6 C s
43 -16.956909 2 C s 285 16.165560 11 N s
198 15.700470 8 C s 160 -14.267426 6 C px
130 -12.624176 5 C s 162 12.209816 6 C pz
199 8.767957 8 C px 161 6.748029 6 C py
Vector 88 Occ=0.000000D+00 E= 2.831496D-01
MO Center= 4.6D-01, -1.4D+00, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.099197 4 C s 159 -19.430640 6 C s
198 13.552861 8 C s 130 -11.073557 5 C s
43 -8.021048 2 C s 162 7.222030 6 C pz
200 6.339966 8 C py 131 5.794613 5 C px
161 5.651729 6 C py 132 -4.110148 5 C py
Vector 89 Occ=0.000000D+00 E= 2.865988D-01
MO Center= -5.4D-02, 1.7D-01, 6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.928095 8 C s 130 -8.240825 5 C s
159 -7.784301 6 C s 161 6.031202 6 C py
103 -5.827537 4 C py 43 4.953783 2 C s
131 -4.273326 5 C px 126 -4.221098 5 C s
133 -3.688499 5 C pz 285 3.561495 11 N s
Vector 90 Occ=0.000000D+00 E= 2.912604D-01
MO Center= -1.2D+00, 1.4D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.012629 4 C s 159 -16.601146 6 C s
198 15.590611 8 C s 130 -11.486259 5 C s
43 -11.356034 2 C s 160 6.573915 6 C px
161 5.768010 6 C py 200 4.471799 8 C py
303 3.592302 12 H s 16 3.268270 1 O py
Vector 91 Occ=0.000000D+00 E= 2.983105D-01
MO Center= -1.3D-01, -1.2D+00, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.515657 4 C s 159 -8.407349 6 C s
285 7.408616 11 N s 162 7.012379 6 C pz
130 -5.809253 5 C s 303 -3.770986 12 H s
14 3.272244 1 O s 199 -3.249352 8 C px
201 -3.232907 8 C pz 43 -3.126099 2 C s
Vector 92 Occ=0.000000D+00 E= 3.041111D-01
MO Center= -9.8D-01, 1.0D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.170334 4 C s 43 -29.543947 2 C s
159 -20.232506 6 C s 198 9.582322 8 C s
104 8.401010 4 C pz 46 6.987456 2 C pz
103 -6.248473 4 C py 162 6.070538 6 C pz
324 -5.136931 14 H s 45 4.917169 2 C py
Vector 93 Occ=0.000000D+00 E= 3.141266D-01
MO Center= -5.0D-01, 1.9D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.200782 8 C s 101 13.979715 4 C s
43 -12.146662 2 C s 159 -10.487937 6 C s
160 -9.448608 6 C px 161 8.170629 6 C py
162 7.530550 6 C pz 130 -6.954967 5 C s
103 5.306109 4 C py 39 4.704478 2 C s
Vector 94 Occ=0.000000D+00 E= 3.165376D-01
MO Center= -8.0D-01, -4.4D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.560545 4 C s 159 -9.175466 6 C s
162 7.697856 6 C pz 102 6.824884 4 C px
131 5.853613 5 C px 103 -4.635213 4 C py
201 -4.593148 8 C pz 314 4.077297 13 H s
285 -3.390436 11 N s 161 -3.198870 6 C py
Vector 95 Occ=0.000000D+00 E= 3.217405D-01
MO Center= -8.4D-01, -2.3D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.220659 8 C s 101 14.250519 4 C s
159 -12.360182 6 C s 160 9.777514 6 C px
130 -8.843461 5 C s 161 6.299168 6 C py
285 -6.297165 11 N s 256 -5.446931 10 O s
103 4.207855 4 C py 303 -3.209845 12 H s
Vector 96 Occ=0.000000D+00 E= 3.327191D-01
MO Center= -1.2D+00, 8.6D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.767885 4 C s 159 -10.157726 6 C s
178 6.900413 7 H s 162 -5.401511 6 C pz
198 4.934040 8 C s 102 4.278652 4 C px
160 4.251955 6 C px 46 -4.033619 2 C pz
285 -3.922992 11 N s 103 -3.331976 4 C py
Vector 97 Occ=0.000000D+00 E= 3.409900D-01
MO Center= -4.4D-01, 5.5D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.672811 11 N s 43 15.505928 2 C s
130 -10.145711 5 C s 160 -9.259381 6 C px
131 7.116466 5 C px 159 -6.778737 6 C s
303 5.704450 12 H s 104 -4.950997 4 C pz
102 4.851741 4 C px 14 -4.547645 1 O s
Vector 98 Occ=0.000000D+00 E= 3.548899D-01
MO Center= -3.8D-01, 7.4D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.202289 2 C s 130 -6.834285 5 C s
72 -6.365889 3 O s 101 -5.054909 4 C s
159 -4.408599 6 C s 131 4.207541 5 C px
324 4.063891 14 H s 102 4.005643 4 C px
103 3.833411 4 C py 162 3.782952 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.617357D-01
MO Center= -4.2D-02, 2.8D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.830695 5 C s 43 -23.337912 2 C s
159 22.574772 6 C s 198 -21.859361 8 C s
101 17.577018 4 C s 178 -7.377647 7 H s
46 7.130580 2 C pz 132 -6.940111 5 C py
161 -6.721254 6 C py 177 -6.370745 7 H s
Vector 100 Occ=0.000000D+00 E= 3.669826D-01
MO Center= 1.5D-01, -3.1D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.927762 4 C s 159 -12.422057 6 C s
198 -10.438897 8 C s 285 7.762982 11 N s
256 7.652709 10 O s 43 -7.573697 2 C s
131 7.057247 5 C px 102 6.192545 4 C px
132 -5.123276 5 C py 162 4.687117 6 C pz
Vector 101 Occ=0.000000D+00 E= 3.813941D-01
MO Center= -7.3D-01, 6.9D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.926583 5 C s 198 -10.958180 8 C s
159 10.728135 6 C s 43 9.128743 2 C s
161 -8.029845 6 C py 162 -7.429140 6 C pz
14 -7.093496 1 O s 103 -6.820992 4 C py
132 6.007315 5 C py 133 5.138097 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.859674D-01
MO Center= 2.4D-01, -6.9D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.744513 4 C s 159 -21.191716 6 C s
198 -16.696361 8 C s 256 15.119937 10 O s
285 12.343137 11 N s 131 10.996910 5 C px
102 8.818950 4 C px 130 -8.188294 5 C s
162 7.636572 6 C pz 353 -7.596906 17 H s
Vector 103 Occ=0.000000D+00 E= 3.925796D-01
MO Center= -1.2D-01, -3.2D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.642901 4 C s 43 -17.016955 2 C s
159 -12.034910 6 C s 198 -10.253702 8 C s
14 8.252597 1 O s 303 -6.388377 12 H s
131 6.290867 5 C px 39 -6.120600 2 C s
133 6.029930 5 C pz 285 6.011565 11 N s
Vector 104 Occ=0.000000D+00 E= 3.957394D-01
MO Center= -5.8D-01, 2.7D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.013985 4 C s 159 -23.480654 6 C s
131 13.803873 5 C px 285 13.730616 11 N s
102 12.186694 4 C px 14 -10.762017 1 O s
198 -10.658600 8 C s 130 -9.904299 5 C s
43 9.396445 2 C s 132 -6.885482 5 C py
Vector 105 Occ=0.000000D+00 E= 4.146518D-01
MO Center= -2.1D-02, -4.2D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.159651 2 C s 285 -13.557527 11 N s
101 -12.159903 4 C s 14 -10.181072 1 O s
160 8.519681 6 C px 256 5.878526 10 O s
199 -5.677284 8 C px 303 5.635799 12 H s
46 -4.359271 2 C pz 104 -4.052503 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.293410D-01
MO Center= -2.8D-01, 3.0D-01, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.053789 2 C s 130 -9.354377 5 C s
159 -8.765968 6 C s 103 7.807747 4 C py
39 6.127626 2 C s 131 6.008519 5 C px
314 -5.564498 13 H s 227 5.270000 9 O s
162 4.993938 6 C pz 14 -4.665825 1 O s
Vector 107 Occ=0.000000D+00 E= 4.402009D-01
MO Center= -9.9D-02, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -25.675414 8 C s 159 24.073406 6 C s
101 -20.607982 4 C s 130 17.947343 5 C s
97 -9.834987 4 C s 131 -7.993746 5 C px
200 -6.272094 8 C py 161 -5.286122 6 C py
227 5.080915 9 O s 39 4.046301 2 C s
Vector 108 Occ=0.000000D+00 E= 4.486576D-01
MO Center= 4.8D-01, 2.6D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.944985 8 C s 132 7.276278 5 C py
101 -7.239516 4 C s 126 6.238177 5 C s
194 6.151827 8 C s 285 -6.012302 11 N s
227 -5.963650 9 O s 200 5.847690 8 C py
161 5.498275 6 C py 256 -5.465477 10 O s
Vector 109 Occ=0.000000D+00 E= 4.556778D-01
MO Center= -4.6D-01, 6.4D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.258898 6 C s 72 7.094250 3 O s
101 -7.024666 4 C s 43 -6.260855 2 C s
155 6.075249 6 C s 39 -4.778341 2 C s
162 4.610207 6 C pz 103 4.583521 4 C py
130 4.168897 5 C s 133 -3.752206 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.696330D-01
MO Center= -7.3D-02, 8.8D-01, -4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.492081 6 C s 43 7.305109 2 C s
194 -6.340506 8 C s 133 -4.896218 5 C pz
39 4.651498 2 C s 227 4.091229 9 O s
14 -4.047086 1 O s 72 -3.960288 3 O s
162 3.897820 6 C pz 103 -3.843854 4 C py
Vector 111 Occ=0.000000D+00 E= 4.786473D-01
MO Center= -7.3D-01, 2.6D-01, -3.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.444971 2 C s 198 10.667511 8 C s
227 -7.844561 9 O s 14 -7.633241 1 O s
39 7.566736 2 C s 159 -6.593410 6 C s
155 6.247859 6 C s 97 6.127370 4 C s
130 -5.307996 5 C s 72 -4.679437 3 O s
Vector 112 Occ=0.000000D+00 E= 4.821356D-01
MO Center= 2.4D-01, 1.5D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.931656 4 C s 43 -14.083061 2 C s
159 -9.146955 6 C s 133 7.711892 5 C pz
161 -5.410993 6 C py 198 -5.081233 8 C s
344 5.097770 16 H s 126 -4.918307 5 C s
39 -4.715272 2 C s 103 -4.734312 4 C py
Vector 113 Occ=0.000000D+00 E= 4.994407D-01
MO Center= 2.1D-03, -9.6D-02, -4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.346476 8 C s 130 -14.130655 5 C s
159 -11.944587 6 C s 227 -8.434223 9 O s
194 8.263782 8 C s 161 8.075890 6 C py
43 6.065530 2 C s 200 5.569365 8 C py
285 5.217801 11 N s 256 -4.966033 10 O s
Vector 114 Occ=0.000000D+00 E= 5.211192D-01
MO Center= 1.8D+00, 1.3D-01, -2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.781146 5 C s 43 8.719812 2 C s
194 7.113072 8 C s 155 -6.371884 6 C s
373 -5.121424 19 H s 256 -4.966629 10 O s
198 4.276875 8 C s 130 -3.906213 5 C s
14 -3.639878 1 O s 39 3.510769 2 C s
center of mass
--------------
x = -0.13383931 y = -0.01711698 z = 0.08166240
moments of inertia (a.u.)
------------------
1491.135242050579 549.740731226105 441.063794490607
549.740731226105 1571.806759524051 -311.233818534414
441.063794490607 -311.233818534414 2271.054264901784
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.257167 3.175337 3.175337 -4.093508
1 0 1 0 0.145830 -0.860531 -0.860531 1.866893
1 0 0 1 -1.056159 -1.807776 -1.807776 2.559392
2 2 0 0 -41.144523 -343.177779 -343.177779 645.211036
2 1 1 0 4.298967 141.453599 141.453599 -278.608231
2 1 0 1 5.913811 114.588234 114.588234 -223.262657
2 0 2 0 -54.488784 -312.519448 -312.519448 570.550112
2 0 1 1 -6.595013 -77.184613 -77.184613 147.774213
2 0 0 2 -46.909938 -131.817365 -131.817365 216.724793
Saving state for dft with suffix hess
/people/bylaska/Projects/SNWC/tntjob_47222/dft-b3lyp-C5H9N1O4-47222.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1883.6 date: Mon Apr 18 02:13:44 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14379E-06
Largest S eigenvalue : 6.14379E-06
Time after variat. SCF: 1864.1
Time prior to 1st pass: 1864.1
Resetting Diis
Total DFT energy = -551.835177711605
One electron energy = -1881.109746066169
Coulomb energy = 832.417012248499
Exchange-Corr. energy = -71.874678305042
Nuclear repulsion energy = 568.732234411108
Numeric. integr. density = 78.000040447961
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.377279 0.239903 2.761280 0.000972 -0.000630 -0.001351
2 C -3.046146 2.389983 1.452533 0.000000 0.000000 0.000000
3 O -3.442392 4.419548 2.399770 0.000000 0.000000 0.000000
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 1904.5 date: Mon Apr 18 02:14:05 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14717E-06
Largest S eigenvalue : 6.14717E-06
Time after variat. SCF: 1884.6
Time prior to 1st pass: 1884.6
Resetting Diis
Total DFT energy = -551.835179397755
One electron energy = -1880.789929672268
Coulomb energy = 832.257479255044
Exchange-Corr. energy = -71.873046148353
Nuclear repulsion energy = 568.570317167822
Numeric. integr. density = 78.000039600935
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.397279 0.239903 2.761280 -0.000851 0.000819 0.001260
2 C -3.046146 2.389983 1.452533 0.000000 0.000000 0.000000
3 O -3.442392 4.419548 2.399770 0.000000 0.000000 0.000000
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 1936.6 date: Mon Apr 18 02:14:37 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14684E-06
Largest S eigenvalue : 6.14684E-06
Time after variat. SCF: 1916.4
Time prior to 1st pass: 1916.4
Resetting Diis
Total DFT energy = -551.835151129310
One electron energy = -1881.085160196575
Coulomb energy = 832.405778853245
Exchange-Corr. energy = -71.875403059055
Nuclear repulsion energy = 568.719633273075
Numeric. integr. density = 78.000040273350
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.249903 2.761280 -0.000635 0.006045 0.000534
2 C -3.046146 2.389983 1.452533 0.000000 0.000000 0.000000
3 O -3.442392 4.419548 2.399770 0.000000 0.000000 0.000000
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 1957.4 date: Mon Apr 18 02:14:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14412E-06
Largest S eigenvalue : 6.14412E-06
Time after variat. SCF: 1936.9
Time prior to 1st pass: 1936.9
Resetting Diis
Total DFT energy = -551.835152848287
One electron energy = -1880.819288276713
Coulomb energy = 832.273081957076
Exchange-Corr. energy = -71.872858617480
Nuclear repulsion energy = 568.583912088830
Numeric. integr. density = 78.000039488898
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.229903 2.761280 0.000797 -0.005887 -0.000729
2 C -3.046146 2.389983 1.452533 0.000000 0.000000 0.000000
3 O -3.442392 4.419548 2.399770 0.000000 0.000000 0.000000
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 1978.1 date: Mon Apr 18 02:15:19 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14436E-06
Largest S eigenvalue : 6.14436E-06
Time after variat. SCF: 1957.4
Time prior to 1st pass: 1957.4
Resetting Diis
Total DFT energy = -551.835166184853
One electron energy = -1880.712188024997
Coulomb energy = 832.219116350406
Exchange-Corr. energy = -71.871338166420
Nuclear repulsion energy = 568.529243656157
Numeric. integr. density = 78.000039277200
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.771280 -0.001231 0.000741 0.003458
2 C -3.046146 2.389983 1.452533 0.000000 0.000000 0.000000
3 O -3.442392 4.419548 2.399770 0.000000 0.000000 0.000000
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 2010.2 date: Mon Apr 18 02:15:51 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14662E-06
Largest S eigenvalue : 6.14662E-06
Time after variat. SCF: 1989.1
Time prior to 1st pass: 1989.1
Resetting Diis
Total DFT energy = -551.835165792578
One electron energy = -1881.190636157187
Coulomb energy = 832.459021956119
Exchange-Corr. energy = -71.877203523116
Nuclear repulsion energy = 568.773651931606
Numeric. integr. density = 78.000040704717
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.751280 0.001377 -0.000573 -0.003564
2 C -3.046146 2.389983 1.452533 0.000000 0.000000 0.000000
3 O -3.442392 4.419548 2.399770 0.000000 0.000000 0.000000
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 2042.3 date: Mon Apr 18 02:16:23 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14872E-06
Largest S eigenvalue : 6.14872E-06
Time after variat. SCF: 2020.9
Time prior to 1st pass: 2020.9
Resetting Diis
Total DFT energy = -551.835167726431
One electron energy = -1881.016918868019
Coulomb energy = 832.371804193515
Exchange-Corr. energy = -71.874551088499
Nuclear repulsion energy = 568.684498036573
Numeric. integr. density = 78.000042389982
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 -0.000615 -0.000180 0.000382
2 C -3.036146 2.389983 1.452533 0.002892 -0.001130 -0.001295
3 O -3.442392 4.419548 2.399770 0.000000 0.000000 0.000000
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 2065.6 date: Mon Apr 18 02:16:46 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14228E-06
Largest S eigenvalue : 6.14228E-06
Time after variat. SCF: 2044.0
Time prior to 1st pass: 2044.0
Resetting Diis
Total DFT energy = -551.835169747708
One electron energy = -1880.885013292958
Coulomb energy = 832.306784032649
Exchange-Corr. energy = -71.874725409373
Nuclear repulsion energy = 568.617784921975
Numeric. integr. density = 78.000037614895
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000729 0.000382 -0.000493
2 C -3.056146 2.389983 1.452533 -0.002791 0.000634 0.001254
3 O -3.442392 4.419548 2.399770 0.000000 0.000000 0.000000
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 2100.2 date: Mon Apr 18 02:17:21 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15215E-06
Largest S eigenvalue : 6.15215E-06
Time after variat. SCF: 2078.3
Time prior to 1st pass: 2078.3
Resetting Diis
Total DFT energy = -551.835141244008
One electron energy = -1880.921209439271
Coulomb energy = 832.328441637363
Exchange-Corr. energy = -71.875687632590
Nuclear repulsion energy = 568.633314190490
Numeric. integr. density = 78.000039924255
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 -0.000056 -0.001835 0.000475
2 C -3.046146 2.399983 1.452533 -0.000859 0.008718 0.001731
3 O -3.442392 4.419548 2.399770 0.000000 0.000000 0.000000
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 2134.8 date: Mon Apr 18 02:17:56 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.13878E-06
Largest S eigenvalue : 6.13878E-06
Time after variat. SCF: 2112.6
Time prior to 1st pass: 2112.6
Resetting Diis
Total DFT energy = -551.835136950482
One electron energy = -1880.983075525366
Coulomb energy = 832.350421694798
Exchange-Corr. energy = -71.872926182950
Nuclear repulsion energy = 568.670443063036
Numeric. integr. density = 78.000040280705
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000188 0.002093 -0.000618
2 C -3.046146 2.379983 1.452533 0.000855 -0.009066 -0.001597
3 O -3.442392 4.419548 2.399770 0.000000 0.000000 0.000000
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 2169.4 date: Mon Apr 18 02:18:30 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15354E-06
Largest S eigenvalue : 6.15354E-06
Time after variat. SCF: 2146.9
Time prior to 1st pass: 2146.9
Resetting Diis
Total DFT energy = -551.835154754750
One electron energy = -1880.966009262964
Coulomb energy = 832.347465828595
Exchange-Corr. energy = -71.875841908848
Nuclear repulsion energy = 568.659230588467
Numeric. integr. density = 78.000039418306
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000494 0.001174 -0.001905
2 C -3.046146 2.389983 1.462533 -0.001246 0.001454 0.005770
3 O -3.442392 4.419548 2.399770 0.000000 0.000000 0.000000
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 2204.1 date: Mon Apr 18 02:19:05 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.13743E-06
Largest S eigenvalue : 6.13743E-06
Time after variat. SCF: 2181.2
Time prior to 1st pass: 2181.2
Resetting Diis
Total DFT energy = -551.835154250029
One electron energy = -1880.936808455408
Coulomb energy = 832.330646550782
Exchange-Corr. energy = -71.872714083518
Nuclear repulsion energy = 568.643721738115
Numeric. integr. density = 78.000040766863
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 -0.000366 -0.000971 0.001802
2 C -3.046146 2.389983 1.442533 0.001308 -0.001893 -0.005853
3 O -3.442392 4.419548 2.399770 0.000000 0.000000 0.000000
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 2238.8 date: Mon Apr 18 02:19:40 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14459E-06
Largest S eigenvalue : 6.14459E-06
Time after variat. SCF: 2215.4
Time prior to 1st pass: 2215.4
Resetting Diis
Total DFT energy = -551.835180001144
One electron energy = -1881.065878352432
Coulomb energy = 832.396474712642
Exchange-Corr. energy = -71.874558321249
Nuclear repulsion energy = 568.708781959895
Numeric. integr. density = 78.000039975411
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000224 0.000074 -0.000098
2 C -3.046146 2.389983 1.452533 -0.001010 0.000835 0.000609
3 O -3.432392 4.419548 2.399770 0.000558 -0.001115 -0.000729
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 2263.1 date: Mon Apr 18 02:20:04 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14641E-06
Largest S eigenvalue : 6.14641E-06
Time after variat. SCF: 2239.5
Time prior to 1st pass: 2239.5
Resetting Diis
Total DFT energy = -551.835179521117
One electron energy = -1880.836870211740
Coulomb energy = 832.281647296324
Exchange-Corr. energy = -71.873681952852
Nuclear repulsion energy = 568.593725347152
Numeric. integr. density = 78.000040085052
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 -0.000106 0.000092 0.000010
2 C -3.046146 2.389983 1.452533 0.001079 -0.001281 -0.000653
3 O -3.452392 4.419548 2.399770 -0.000680 0.001265 0.000774
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 2287.5 date: Mon Apr 18 02:20:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14398E-06
Largest S eigenvalue : 6.14398E-06
Time after variat. SCF: 2263.6
Time prior to 1st pass: 2263.6
Resetting Diis
Total DFT energy = -551.835148793844
One electron energy = -1880.616793402332
Coulomb energy = 832.166473077522
Exchange-Corr. energy = -71.869718016495
Nuclear repulsion energy = 568.484889547461
Numeric. integr. density = 78.000040751369
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000145 -0.001031 -0.000086
2 C -3.046146 2.389983 1.452533 0.001046 -0.005815 -0.002457
3 O -3.442392 4.429548 2.399770 -0.001213 0.006903 0.002662
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 2323.1 date: Mon Apr 18 02:21:04 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14699E-06
Largest S eigenvalue : 6.14699E-06
Time after variat. SCF: 2298.8
Time prior to 1st pass: 2298.8
Resetting Diis
Total DFT energy = -551.835148873297
One electron energy = -1881.287561598823
Coulomb energy = 832.512446027192
Exchange-Corr. energy = -71.878878609720
Nuclear repulsion energy = 568.818845308054
Numeric. integr. density = 78.000039319532
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 -0.000026 0.001222 -0.000005
2 C -3.046146 2.389983 1.452533 -0.001037 0.005562 0.002539
3 O -3.442392 4.409548 2.399770 0.001154 -0.006973 -0.002737
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 2358.8 date: Mon Apr 18 02:21:40 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14501E-06
Largest S eigenvalue : 6.14501E-06
Time after variat. SCF: 2334.2
Time prior to 1st pass: 2334.2
Resetting Diis
Total DFT energy = -551.835172164247
One electron energy = -1880.789396353958
Coulomb energy = 832.255664489641
Exchange-Corr. energy = -71.872129545446
Nuclear repulsion energy = 568.570689245517
Numeric. integr. density = 78.000039969861
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 -0.000023 0.000191 0.000321
2 C -3.046146 2.389983 1.452533 0.000652 -0.002602 -0.002354
3 O -3.442392 4.419548 2.409770 -0.000797 0.002751 0.002250
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 2394.5 date: Mon Apr 18 02:22:15 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14598E-06
Largest S eigenvalue : 6.14598E-06
Time after variat. SCF: 2369.4
Time prior to 1st pass: 2369.4
Resetting Diis
Total DFT energy = -551.835172615390
One electron energy = -1881.113101848091
Coulomb energy = 832.422282328876
Exchange-Corr. energy = -71.876414225491
Nuclear repulsion energy = 568.732061129316
Numeric. integr. density = 78.000040101785
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000145 -0.000017 -0.000415
2 C -3.046146 2.389983 1.452533 -0.000606 0.002195 0.002323
3 O -3.442392 4.419548 2.389770 0.000702 -0.002656 -0.002213
4 C -2.088314 2.094245 -1.250369 0.000000 0.000000 0.000000
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 2430.2 date: Mon Apr 18 02:22:51 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.09864E-06
Largest S eigenvalue : 6.09864E-06
Time after variat. SCF: 2404.7
Time prior to 1st pass: 2404.7
Resetting Diis
Total DFT energy = -551.835160540720
One electron energy = -1881.046938065515
Coulomb energy = 832.387393791018
Exchange-Corr. energy = -71.874096632916
Nuclear repulsion energy = 568.698480366693
Numeric. integr. density = 78.000040644317
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000210 0.000021 0.000078
2 C -3.046146 2.389983 1.452533 -0.000941 -0.000153 0.000121
3 O -3.442392 4.419548 2.399770 0.000135 0.000124 0.000147
4 C -2.078314 2.094245 -1.250369 0.004304 0.000145 0.000376
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 2456.1 date: Mon Apr 18 02:23:17 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.19182E-06
Largest S eigenvalue : 6.19182E-06
Time after variat. SCF: 2430.4
Time prior to 1st pass: 2430.4
Resetting Diis
Total DFT energy = -551.835161540822
One electron energy = -1880.856765355014
Coulomb energy = 832.291137835626
Exchange-Corr. energy = -71.874133447049
Nuclear repulsion energy = 568.604599425616
Numeric. integr. density = 78.000038922110
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 -0.000099 0.000127 -0.000157
2 C -3.046146 2.389983 1.452533 0.000993 -0.000207 -0.000148
3 O -3.442392 4.419548 2.399770 -0.000235 -0.000028 -0.000129
4 C -2.098314 2.094245 -1.250369 -0.004260 -0.000143 -0.000346
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 2482.1 date: Mon Apr 18 02:23:43 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.16796E-06
Largest S eigenvalue : 6.16796E-06
Time after variat. SCF: 2456.0
Time prior to 1st pass: 2456.0
Resetting Diis
Total DFT energy = -551.835151557784
One electron energy = -1880.880694546415
Coulomb energy = 832.303196301476
Exchange-Corr. energy = -71.873850791690
Nuclear repulsion energy = 568.616197478845
Numeric. integr. density = 78.000037531978
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 -0.000073 -0.000001 0.000302
2 C -3.046146 2.389983 1.452533 0.000009 -0.000980 -0.000024
3 O -3.442392 4.419548 2.399770 0.000128 -0.000079 -0.000391
4 C -2.088314 2.104245 -1.250369 0.000097 0.006269 -0.000182
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 2508.0 date: Mon Apr 18 02:24:09 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.12299E-06
Largest S eigenvalue : 6.12299E-06
Time after variat. SCF: 2481.7
Time prior to 1st pass: 2481.7
Resetting Diis
Total DFT energy = -551.835151725764
One electron energy = -1881.022529979108
Coulomb energy = 832.375110827907
Exchange-Corr. energy = -71.874379419525
Nuclear repulsion energy = 568.686646844962
Numeric. integr. density = 78.000042419894
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000184 0.000139 -0.000375
2 C -3.046146 2.389983 1.452533 0.000044 0.000628 0.000002
3 O -3.442392 4.419548 2.399770 -0.000229 0.000184 0.000413
4 C -2.088314 2.084245 -1.250369 -0.000192 -0.006262 0.000126
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 2533.9 date: Mon Apr 18 02:24:35 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15356E-06
Largest S eigenvalue : 6.15356E-06
Time after variat. SCF: 2507.4
Time prior to 1st pass: 2507.4
Resetting Diis
Total DFT energy = -551.835157632090
One electron energy = -1881.101275704664
Coulomb energy = 832.416628201148
Exchange-Corr. energy = -71.875114010952
Nuclear repulsion energy = 568.724603882378
Numeric. integr. density = 78.000042455981
Total iterative time = 16.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000174 0.000194 -0.000252
2 C -3.046146 2.389983 1.452533 0.000250 -0.000226 -0.001634
3 O -3.442392 4.419548 2.399770 0.000089 -0.000134 -0.000162
4 C -2.088314 2.094245 -1.240369 0.000316 -0.000133 0.004954
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 2559.9 date: Mon Apr 18 02:25:01 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.13746E-06
Largest S eigenvalue : 6.13746E-06
Time after variat. SCF: 2533.1
Time prior to 1st pass: 2533.1
Resetting Diis
Total DFT energy = -551.835159319851
One electron energy = -1880.806594687000
Coulomb energy = 832.267140895276
Exchange-Corr. energy = -71.874170066823
Nuclear repulsion energy = 568.578464538697
Numeric. integr. density = 78.000037423577
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 -0.000053 0.000004 0.000150
2 C -3.046146 2.389983 1.452533 -0.000159 -0.000247 0.001527
3 O -3.442392 4.419548 2.399770 -0.000197 0.000264 0.000202
4 C -2.088314 2.094245 -1.260369 -0.000408 0.000162 -0.004851
5 C 0.810981 1.961418 -1.413716 0.000000 0.000000 0.000000
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 2597.1 date: Mon Apr 18 02:25:38 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.12757E-06
Largest S eigenvalue : 6.12757E-06
Time after variat. SCF: 2570.0
Time prior to 1st pass: 2570.0
Resetting Diis
Total DFT energy = -551.835159409994
One electron energy = -1880.890603607239
Coulomb energy = 832.307630876393
Exchange-Corr. energy = -71.874077246496
Nuclear repulsion energy = 568.621890567348
Numeric. integr. density = 78.000033460988
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000058 0.000090 -0.000054
2 C -3.046146 2.389983 1.452533 -0.000135 -0.000128 0.000157
3 O -3.442392 4.419548 2.399770 -0.000036 0.000020 -0.000025
4 C -2.088314 2.094245 -1.250369 -0.001622 0.000005 0.000009
5 C 0.820981 1.961418 -1.413716 0.004587 0.000414 -0.000129
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 2624.3 date: Mon Apr 18 02:26:05 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.16307E-06
Largest S eigenvalue : 6.16307E-06
Time after variat. SCF: 2596.9
Time prior to 1st pass: 2596.9
Resetting Diis
Total DFT energy = -551.835159547514
One electron energy = -1881.013343495900
Coulomb energy = 832.371027339284
Exchange-Corr. energy = -71.874156179438
Nuclear repulsion energy = 568.681312788539
Numeric. integr. density = 78.000045459716
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000054 0.000045 -0.000019
2 C -3.046146 2.389983 1.452533 0.000185 -0.000215 -0.000178
3 O -3.442392 4.419548 2.399770 -0.000064 0.000081 0.000045
4 C -2.088314 2.094245 -1.250369 0.001655 0.000005 0.000016
5 C 0.800981 1.961418 -1.413716 -0.004662 -0.000411 0.000190
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 2651.4 date: Mon Apr 18 02:26:32 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.18843E-06
Largest S eigenvalue : 6.18843E-06
Time after variat. SCF: 2623.7
Time prior to 1st pass: 2623.7
Resetting Diis
Total DFT energy = -551.835157041504
One electron energy = -1880.813787099610
Coulomb energy = 832.269134008804
Exchange-Corr. energy = -71.873949760349
Nuclear repulsion energy = 568.583445809651
Numeric. integr. density = 78.000041000631
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000067 0.000080 -0.000032
2 C -3.046146 2.389983 1.452533 0.000061 -0.000228 -0.000013
3 O -3.442392 4.419548 2.399770 -0.000062 0.000052 -0.000010
4 C -2.088314 2.094245 -1.250369 -0.000029 -0.000767 0.000030
5 C 0.810981 1.971418 -1.413716 0.000451 0.005146 0.000578
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 2678.5 date: Mon Apr 18 02:26:59 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.10337E-06
Largest S eigenvalue : 6.10337E-06
Time after variat. SCF: 2650.6
Time prior to 1st pass: 2650.6
Resetting Diis
Total DFT energy = -551.835156983779
One electron energy = -1881.089822228093
Coulomb energy = 832.409390918847
Exchange-Corr. energy = -71.874280749522
Nuclear repulsion energy = 568.719555074989
Numeric. integr. density = 78.000038745597
Total iterative time = 16.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000046 0.000063 -0.000045
2 C -3.046146 2.389983 1.452533 -0.000013 -0.000128 -0.000003
3 O -3.442392 4.419548 2.399770 -0.000037 0.000051 0.000028
4 C -2.088314 2.094245 -1.250369 -0.000008 0.000780 -0.000002
5 C 0.810981 1.951418 -1.413716 -0.000384 -0.005110 -0.000468
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 2705.7 date: Mon Apr 18 02:27:27 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.11074E-06
Largest S eigenvalue : 6.11074E-06
Time after variat. SCF: 2677.5
Time prior to 1st pass: 2677.5
Resetting Diis
Total DFT energy = -551.835155131193
One electron energy = -1881.055962048085
Coulomb energy = 832.391938671401
Exchange-Corr. energy = -71.874260178678
Nuclear repulsion energy = 568.703128424169
Numeric. integr. density = 78.000038649458
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000015 0.000091 -0.000069
2 C -3.046146 2.389983 1.452533 0.000386 -0.000190 0.000045
3 O -3.442392 4.419548 2.399770 -0.000083 0.000029 -0.000038
4 C -2.088314 2.094245 -1.250369 0.000110 0.000018 -0.000764
5 C 0.810981 1.961418 -1.403716 -0.000136 0.000517 0.005512
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 2732.9 date: Mon Apr 18 02:27:54 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.18045E-06
Largest S eigenvalue : 6.18045E-06
Time after variat. SCF: 2704.3
Time prior to 1st pass: 2704.3
Resetting Diis
Total DFT energy = -551.835155327324
One electron energy = -1880.847205006601
Coulomb energy = 832.286357666037
Exchange-Corr. energy = -71.873967860407
Nuclear repulsion energy = 568.599659873647
Numeric. integr. density = 78.000041293049
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000097 0.000047 -0.000006
2 C -3.046146 2.389983 1.452533 -0.000338 -0.000158 -0.000062
3 O -3.442392 4.419548 2.399770 -0.000016 0.000072 0.000056
4 C -2.088314 2.094245 -1.250369 -0.000142 -0.000004 0.000795
5 C 0.810981 1.961418 -1.423716 0.000193 -0.000533 -0.005573
6 C 2.118419 -0.190781 0.057871 0.000000 0.000000 0.000000
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 2760.0 date: Mon Apr 18 02:28:21 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.18587E-06
Largest S eigenvalue : 6.18587E-06
Time after variat. SCF: 2731.1
Time prior to 1st pass: 2731.1
Resetting Diis
Total DFT energy = -551.835160193697
One electron energy = -1880.885107062048
Coulomb energy = 832.306778506248
Exchange-Corr. energy = -71.874477883029
Nuclear repulsion energy = 568.617646245132
Numeric. integr. density = 78.000044119368
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000056 0.000081 -0.000045
2 C -3.046146 2.389983 1.452533 0.000029 -0.000202 -0.000024
3 O -3.442392 4.419548 2.399770 -0.000050 0.000059 0.000018
4 C -2.088314 2.094245 -1.250369 -0.000153 0.000235 -0.000125
5 C 0.810981 1.961418 -1.413716 -0.000852 0.000282 -0.000155
6 C 2.128419 -0.190781 0.057871 0.004684 0.000055 -0.000473
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 2799.5 date: Mon Apr 18 02:29:00 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.10537E-06
Largest S eigenvalue : 6.10537E-06
Time after variat. SCF: 2770.1
Time prior to 1st pass: 2770.1
Resetting Diis
Total DFT energy = -551.835159170119
One electron energy = -1881.021722208558
Coulomb energy = 832.375740669909
Exchange-Corr. energy = -71.874782896153
Nuclear repulsion energy = 568.685605264683
Numeric. integr. density = 78.000035771624
Total iterative time = 16.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000062 0.000076 -0.000039
2 C -3.046146 2.389983 1.452533 0.000026 -0.000186 -0.000003
3 O -3.442392 4.419548 2.399770 -0.000052 0.000049 0.000006
4 C -2.088314 2.094245 -1.250369 0.000127 -0.000217 0.000161
5 C 0.810981 1.961418 -1.413716 0.000863 -0.000291 0.000203
6 C 2.108419 -0.190781 0.057871 -0.004604 -0.000035 0.000497
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 2827.6 date: Mon Apr 18 02:29:29 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.08755E-06
Largest S eigenvalue : 6.08755E-06
Time after variat. SCF: 2797.9
Time prior to 1st pass: 2797.9
Resetting Diis
Total DFT energy = -551.835160296099
One electron energy = -1880.911916889584
Coulomb energy = 832.318024988573
Exchange-Corr. energy = -71.873433922266
Nuclear repulsion energy = 568.632165527178
Numeric. integr. density = 78.000039428269
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000056 0.000080 -0.000038
2 C -3.046146 2.389983 1.452533 0.000031 -0.000196 -0.000024
3 O -3.442392 4.419548 2.399770 -0.000050 0.000063 0.000019
4 C -2.088314 2.094245 -1.250369 0.000029 0.000004 0.000002
5 C 0.810981 1.961418 -1.413716 0.000064 -0.001195 0.000316
6 C 2.118419 -0.180781 0.057871 0.000042 0.004334 0.000167
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 2855.8 date: Mon Apr 18 02:29:57 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20375E-06
Largest S eigenvalue : 6.20375E-06
Time after variat. SCF: 2825.7
Time prior to 1st pass: 2825.7
Resetting Diis
Total DFT energy = -551.835160263622
One electron energy = -1880.991785257254
Coulomb energy = 832.360521425690
Exchange-Corr. energy = -71.874815112427
Nuclear repulsion energy = 568.670918680369
Numeric. integr. density = 78.000040656279
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000056 0.000065 -0.000038
2 C -3.046146 2.389983 1.452533 0.000018 -0.000170 0.000003
3 O -3.442392 4.419548 2.399770 -0.000051 0.000045 0.000003
4 C -2.088314 2.094245 -1.250369 -0.000061 0.000011 0.000028
5 C 0.810981 1.961418 -1.413716 -0.000033 0.001171 -0.000254
6 C 2.118419 -0.200781 0.057871 -0.000048 -0.004330 -0.000163
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 2883.9 date: Mon Apr 18 02:30:25 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15462E-06
Largest S eigenvalue : 6.15462E-06
Time after variat. SCF: 2853.5
Time prior to 1st pass: 2853.5
Resetting Diis
Total DFT energy = -551.835152566391
One electron energy = -1880.871729106305
Coulomb energy = 832.299343331830
Exchange-Corr. energy = -71.874219667069
Nuclear repulsion energy = 568.611452875153
Numeric. integr. density = 78.000040141085
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000042 0.000089 -0.000062
2 C -3.046146 2.389983 1.452533 0.000035 -0.000239 0.000036
3 O -3.442392 4.419548 2.399770 -0.000053 0.000064 0.000001
4 C -2.088314 2.094245 -1.250369 -0.000026 -0.000044 0.000028
5 C 0.810981 1.961418 -1.413716 -0.000072 0.000379 -0.000996
6 C 2.118419 -0.190781 0.067871 -0.000480 0.000187 0.005871
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 2912.0 date: Mon Apr 18 02:30:53 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.13594E-06
Largest S eigenvalue : 6.13594E-06
Time after variat. SCF: 2881.4
Time prior to 1st pass: 2881.4
Resetting Diis
Total DFT energy = -551.835153837535
One electron energy = -1881.031160336089
Coulomb energy = 832.378818347164
Exchange-Corr. energy = -71.874015797158
Nuclear repulsion energy = 568.691203948549
Numeric. integr. density = 78.000039743730
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000068 0.000052 -0.000009
2 C -3.046146 2.389983 1.452533 0.000013 -0.000109 -0.000055
3 O -3.442392 4.419548 2.399770 -0.000048 0.000038 0.000019
4 C -2.088314 2.094245 -1.250369 -0.000004 0.000060 0.000004
5 C 0.810981 1.961418 -1.413716 0.000089 -0.000386 0.001034
6 C 2.118419 -0.190781 0.047871 0.000481 -0.000126 -0.005723
7 H 1.721610 0.038397 2.068163 0.000000 0.000000 0.000000
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 2940.1 date: Mon Apr 18 02:31:21 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15016E-06
Largest S eigenvalue : 6.15016E-06
Time after variat. SCF: 2909.3
Time prior to 1st pass: 2909.3
Resetting Diis
Total DFT energy = -551.835179620944
One electron energy = -1880.943044344046
Coulomb energy = 832.335175656503
Exchange-Corr. energy = -71.874494556773
Nuclear repulsion energy = 568.647183623371
Numeric. integr. density = 78.000042566710
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000060 0.000074 -0.000034
2 C -3.046146 2.389983 1.452533 0.000017 -0.000186 -0.000021
3 O -3.442392 4.419548 2.399770 -0.000050 0.000053 0.000015
4 C -2.088314 2.094245 -1.250369 -0.000007 0.000002 0.000019
5 C 0.810981 1.961418 -1.413716 0.000027 -0.000009 -0.000147
6 C 2.118419 -0.190781 0.057871 -0.000543 0.000034 0.000408
7 H 1.731610 0.038397 2.068163 0.000696 -0.000043 -0.000485
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 2968.4 date: Mon Apr 18 02:31:49 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14097E-06
Largest S eigenvalue : 6.14097E-06
Time after variat. SCF: 2937.3
Time prior to 1st pass: 2937.3
Resetting Diis
Total DFT energy = -551.835179607291
One electron energy = -1880.960615997268
Coulomb energy = 832.343403180141
Exchange-Corr. energy = -71.873731824163
Nuclear repulsion energy = 568.655765034000
Numeric. integr. density = 78.000037316658
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000060 0.000092 -0.000054
2 C -3.046146 2.389983 1.452533 0.000036 -0.000232 -0.000003
3 O -3.442392 4.419548 2.399770 -0.000053 0.000070 0.000016
4 C -2.088314 2.094245 -1.250369 -0.000025 0.000016 0.000016
5 C 0.810981 1.961418 -1.413716 -0.000017 0.000008 0.000187
6 C 2.118419 -0.190781 0.057871 0.000572 -0.000012 -0.000360
7 H 1.711610 0.038397 2.068163 -0.000712 0.000039 0.000457
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 2996.7 date: Mon Apr 18 02:32:18 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15933E-06
Largest S eigenvalue : 6.15933E-06
Time after variat. SCF: 2965.3
Time prior to 1st pass: 2965.3
Resetting Diis
Total DFT energy = -551.835180323893
One electron energy = -1880.945502292319
Coulomb energy = 832.336052031300
Exchange-Corr. energy = -71.873878079570
Nuclear repulsion energy = 568.648148016696
Numeric. integr. density = 78.000038495939
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000062 0.000079 -0.000044
2 C -3.046146 2.389983 1.452533 0.000036 -0.000208 -0.000011
3 O -3.442392 4.419548 2.399770 -0.000055 0.000062 0.000014
4 C -2.088314 2.094245 -1.250369 -0.000023 0.000016 0.000010
5 C 0.810981 1.961418 -1.413716 -0.000025 0.000012 0.000288
6 C 2.118419 -0.190781 0.057871 0.000029 -0.000509 -0.000315
7 H 1.721610 0.048397 2.068163 -0.000046 0.000595 0.000310
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 3025.0 date: Mon Apr 18 02:32:46 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.13182E-06
Largest S eigenvalue : 6.13182E-06
Time after variat. SCF: 2993.3
Time prior to 1st pass: 2993.3
Resetting Diis
Total DFT energy = -551.835180108459
One electron energy = -1880.958102476984
Coulomb energy = 832.342500763123
Exchange-Corr. energy = -71.874346588612
Nuclear repulsion energy = 568.654768194014
Numeric. integr. density = 78.000041566675
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000057 0.000091 -0.000045
2 C -3.046146 2.389983 1.452533 0.000018 -0.000220 -0.000014
3 O -3.442392 4.419548 2.399770 -0.000049 0.000065 0.000018
4 C -2.088314 2.094245 -1.250369 -0.000009 0.000002 0.000025
5 C 0.810981 1.961418 -1.413716 0.000037 -0.000015 -0.000247
6 C 2.118419 -0.190781 0.057871 -0.000008 0.000526 0.000359
7 H 1.721610 0.028397 2.068163 0.000035 -0.000598 -0.000337
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 3053.3 date: Mon Apr 18 02:33:14 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14241E-06
Largest S eigenvalue : 6.14241E-06
Time after variat. SCF: 3021.2
Time prior to 1st pass: 3021.2
Resetting Diis
Total DFT energy = -551.835166474863
One electron energy = -1880.906097531720
Coulomb energy = 832.319095144761
Exchange-Corr. energy = -71.872233131435
Nuclear repulsion energy = 568.624069043530
Numeric. integr. density = 78.000042543486
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000070 0.000063 -0.000030
2 C -3.046146 2.389983 1.452533 0.000017 -0.000165 -0.000014
3 O -3.442392 4.419548 2.399770 -0.000050 0.000050 0.000011
4 C -2.088314 2.094245 -1.250369 -0.000013 0.000006 0.000017
5 C 0.810981 1.961418 -1.413716 0.000016 0.000001 -0.000148
6 C 2.118419 -0.190781 0.057871 0.000427 -0.000295 -0.002872
7 H 1.721610 0.038397 2.078163 -0.000472 0.000316 0.003109
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 3081.5 date: Mon Apr 18 02:33:42 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14855E-06
Largest S eigenvalue : 6.14855E-06
Time after variat. SCF: 3049.2
Time prior to 1st pass: 3049.2
Resetting Diis
Total DFT energy = -551.835166102457
One electron energy = -1880.997780372627
Coulomb energy = 832.359570485979
Exchange-Corr. energy = -71.876014839883
Nuclear repulsion energy = 568.679058624074
Numeric. integr. density = 78.000037458638
Total iterative time = 16.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000042 0.000075 -0.000045
2 C -3.046146 2.389983 1.452533 0.000031 -0.000184 -0.000003
3 O -3.442392 4.419548 2.399770 -0.000050 0.000050 0.000007
4 C -2.088314 2.094245 -1.250369 -0.000019 0.000007 0.000012
5 C 0.810981 1.961418 -1.413716 -0.000000 -0.000003 0.000193
6 C 2.118419 -0.190781 0.057871 -0.000418 0.000333 0.003026
7 H 1.721610 0.038397 2.058163 0.000485 -0.000337 -0.003239
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000000 0.000000
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 3109.8 date: Mon Apr 18 02:34:11 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14020E-06
Largest S eigenvalue : 6.14020E-06
Time after variat. SCF: 3077.2
Time prior to 1st pass: 3077.2
Resetting Diis
Total DFT energy = -551.835140952626
One electron energy = -1880.908596319994
Coulomb energy = 832.317555100072
Exchange-Corr. energy = -71.872761791842
Nuclear repulsion energy = 568.628662059138
Numeric. integr. density = 78.000040518004
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000096 -0.000089 -0.000055
2 C -3.046146 2.389983 1.452533 0.000043 -0.000068 -0.000077
3 O -3.442392 4.419548 2.399770 -0.000053 -0.000009 0.000013
4 C -2.088314 2.094245 -1.250369 -0.000007 0.000028 0.000034
5 C 0.810981 1.961418 -1.413716 0.000145 0.000110 0.000128
6 C 2.118419 -0.190781 0.057871 -0.000781 -0.000022 -0.000096
7 H 1.721610 0.038397 2.068163 0.000029 0.000035 0.000011
8 C 1.044168 -2.779132 -0.696319 0.008651 0.001377 -0.002060
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 3149.9 date: Mon Apr 18 02:34:51 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15064E-06
Largest S eigenvalue : 6.15064E-06
Time after variat. SCF: 3116.8
Time prior to 1st pass: 3116.8
Resetting Diis
Total DFT energy = -551.835137306319
One electron energy = -1880.995358645180
Coulomb energy = 832.361123589670
Exchange-Corr. energy = -71.875836094364
Nuclear repulsion energy = 568.674933843556
Numeric. integr. density = 78.000039484737
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000023 0.000267 -0.000037
2 C -3.046146 2.389983 1.452533 0.000011 -0.000375 0.000051
3 O -3.442392 4.419548 2.399770 -0.000052 0.000139 0.000021
4 C -2.088314 2.094245 -1.250369 -0.000026 -0.000010 0.000003
5 C 0.810981 1.961418 -1.413716 -0.000135 -0.000113 -0.000086
6 C 2.118419 -0.190781 0.057871 0.000797 0.000035 0.000150
7 H 1.721610 0.038397 2.068163 -0.000038 -0.000041 -0.000046
8 C 1.024168 -2.779132 -0.696319 -0.009113 -0.001506 0.002189
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 3189.9 date: Mon Apr 18 02:35:31 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.13486E-06
Largest S eigenvalue : 6.13486E-06
Time after variat. SCF: 3156.4
Time prior to 1st pass: 3156.4
Resetting Diis
Total DFT energy = -551.835156958040
One electron energy = -1881.006467298207
Coulomb energy = 832.364395761401
Exchange-Corr. energy = -71.873017779052
Nuclear repulsion energy = 568.679932357818
Numeric. integr. density = 78.000040182317
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000057 0.000015 -0.000059
2 C -3.046146 2.389983 1.452533 0.000051 -0.000201 -0.000060
3 O -3.442392 4.419548 2.399770 -0.000060 0.000057 0.000032
4 C -2.088314 2.094245 -1.250369 -0.000010 0.000016 0.000021
5 C 0.810981 1.961418 -1.413716 0.000039 -0.000347 0.000019
6 C 2.118419 -0.190781 0.057871 -0.000285 -0.001349 -0.000149
7 H 1.721610 0.038397 2.068163 0.000014 -0.000052 -0.000039
8 C 1.034168 -2.769132 -0.696319 0.001331 0.005276 0.000823
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 3230.0 date: Mon Apr 18 02:36:11 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15578E-06
Largest S eigenvalue : 6.15578E-06
Time after variat. SCF: 3196.2
Time prior to 1st pass: 3196.2
Resetting Diis
Total DFT energy = -551.835157552068
One electron energy = -1880.896169592181
Coulomb energy = 832.313479835985
Exchange-Corr. energy = -71.875520384281
Nuclear repulsion energy = 568.623052588410
Numeric. integr. density = 78.000039944524
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000062 0.000159 -0.000031
2 C -3.046146 2.389983 1.452533 0.000003 -0.000233 0.000034
3 O -3.442392 4.419548 2.399770 -0.000044 0.000070 0.000001
4 C -2.088314 2.094245 -1.250369 -0.000021 0.000003 0.000016
5 C 0.810981 1.961418 -1.413716 -0.000025 0.000335 0.000023
6 C 2.118419 -0.190781 0.057871 0.000274 0.001317 0.000184
7 H 1.721610 0.038397 2.068163 -0.000023 0.000044 0.000002
8 C 1.034168 -2.789132 -0.696319 -0.001590 -0.005247 -0.000740
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 3270.1 date: Mon Apr 18 02:36:51 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.13083E-06
Largest S eigenvalue : 6.13083E-06
Time after variat. SCF: 3235.9
Time prior to 1st pass: 3235.9
Resetting Diis
Total DFT energy = -551.835164893454
One electron energy = -1880.951518210553
Coulomb energy = 832.338022139498
Exchange-Corr. energy = -71.874122783955
Nuclear repulsion energy = 568.652453961556
Numeric. integr. density = 78.000039473758
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000047 0.000129 -0.000045
2 C -3.046146 2.389983 1.452533 0.000026 -0.000277 -0.000006
3 O -3.442392 4.419548 2.399770 -0.000054 0.000090 0.000023
4 C -2.088314 2.094245 -1.250369 -0.000023 0.000015 0.000012
5 C 0.810981 1.961418 -1.413716 0.000117 0.000145 0.000120
6 C 2.118419 -0.190781 0.057871 -0.000154 -0.000176 -0.000979
7 H 1.721610 0.038397 2.068163 -0.000107 -0.000348 -0.000130
8 C 1.034168 -2.779132 -0.686319 -0.002262 0.000762 0.003675
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 3310.1 date: Mon Apr 18 02:37:31 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.16012E-06
Largest S eigenvalue : 6.16012E-06
Time after variat. SCF: 3275.7
Time prior to 1st pass: 3275.7
Resetting Diis
Total DFT energy = -551.835164218346
One electron energy = -1880.949213305164
Coulomb energy = 832.337977262767
Exchange-Corr. energy = -71.873885895096
Nuclear repulsion energy = 568.649957719147
Numeric. integr. density = 78.000040568133
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000064 0.000039 -0.000030
2 C -3.046146 2.389983 1.452533 0.000024 -0.000127 -0.000021
3 O -3.442392 4.419548 2.399770 -0.000049 0.000031 0.000008
4 C -2.088314 2.094245 -1.250369 0.000003 0.000015 0.000036
5 C 0.810981 1.961418 -1.413716 -0.000106 -0.000151 -0.000074
6 C 2.118419 -0.190781 0.057871 0.000159 0.000191 0.001033
7 H 1.721610 0.038397 2.068163 0.000096 0.000338 0.000092
8 C 1.034168 -2.779132 -0.706319 0.002098 -0.000815 -0.003668
9 O -1.071527 -3.466602 -0.109021 0.000000 0.000000 0.000000
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 3338.9 date: Mon Apr 18 02:38:00 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14285E-06
Largest S eigenvalue : 6.14285E-06
Time after variat. SCF: 3304.1
Time prior to 1st pass: 3304.1
Resetting Diis
Total DFT energy = -551.835148069581
One electron energy = -1881.207577385915
Coulomb energy = 832.469608248726
Exchange-Corr. energy = -71.878707711791
Nuclear repulsion energy = 568.781528779399
Numeric. integr. density = 78.000040138985
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000030 0.000300 0.000002
2 C -3.046146 2.389983 1.452533 0.000005 -0.000349 0.000062
3 O -3.442392 4.419548 2.399770 -0.000051 0.000132 0.000013
4 C -2.088314 2.094245 -1.250369 -0.000028 0.000015 -0.000002
5 C 0.810981 1.961418 -1.413716 -0.000060 0.000009 -0.000015
6 C 2.118419 -0.190781 0.057871 -0.000164 -0.000164 0.000146
7 H 1.721610 0.038397 2.068163 -0.000011 0.000005 -0.000025
8 C 1.034168 -2.779132 -0.696319 -0.006029 -0.001969 0.001358
9 O -1.061527 -3.466602 -0.109021 0.007025 0.001999 -0.001951
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 3379.1 date: Mon Apr 18 02:38:40 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14807E-06
Largest S eigenvalue : 6.14807E-06
Time after variat. SCF: 3343.8
Time prior to 1st pass: 3343.8
Resetting Diis
Total DFT energy = -551.835150570848
One electron energy = -1880.696669425002
Coulomb energy = 832.209254989071
Exchange-Corr. energy = -71.869890681658
Nuclear repulsion energy = 568.522154546742
Numeric. integr. density = 78.000040255289
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000090 -0.000125 -0.000096
2 C -3.046146 2.389983 1.452533 0.000049 -0.000095 -0.000089
3 O -3.442392 4.419548 2.399770 -0.000054 -0.000001 0.000022
4 C -2.088314 2.094245 -1.250369 -0.000005 0.000003 0.000040
5 C 0.810981 1.961418 -1.413716 0.000071 -0.000013 0.000056
6 C 2.118419 -0.190781 0.057871 0.000181 0.000183 -0.000089
7 H 1.721610 0.038397 2.068163 0.000002 -0.000012 -0.000013
8 C 1.034168 -2.779132 -0.696319 0.005522 0.001863 -0.001193
9 O -1.081527 -3.466602 -0.109021 -0.006656 -0.001847 0.001849
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 3419.3 date: Mon Apr 18 02:39:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14412E-06
Largest S eigenvalue : 6.14412E-06
Time after variat. SCF: 3383.6
Time prior to 1st pass: 3383.6
Resetting Diis
Total DFT energy = -551.835174799304
One electron energy = -1881.192057450482
Coulomb energy = 832.461177208910
Exchange-Corr. energy = -71.875982747667
Nuclear repulsion energy = 568.771688189936
Numeric. integr. density = 78.000040311664
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000127 0.000039 -0.000099
2 C -3.046146 2.389983 1.452533 0.000027 -0.000183 -0.000022
3 O -3.442392 4.419548 2.399770 -0.000050 0.000045 0.000013
4 C -2.088314 2.094245 -1.250369 -0.000010 -0.000005 0.000030
5 C 0.810981 1.961418 -1.413716 0.000006 0.000031 0.000021
6 C 2.118419 -0.190781 0.057871 -0.000311 0.000017 0.000073
7 H 1.721610 0.038397 2.068163 -0.000009 -0.000002 -0.000017
8 C 1.034168 -2.779132 -0.696319 -0.002021 -0.001739 0.000372
9 O -1.071527 -3.456602 -0.109021 0.002012 0.001684 -0.000255
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 3459.5 date: Mon Apr 18 02:40:00 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14682E-06
Largest S eigenvalue : 6.14682E-06
Time after variat. SCF: 3423.4
Time prior to 1st pass: 3423.4
Resetting Diis
Total DFT energy = -551.835175695555
One electron energy = -1880.710612323740
Coulomb energy = 832.216862317322
Exchange-Corr. energy = -71.872553411220
Nuclear repulsion energy = 568.531127722082
Numeric. integr. density = 78.000039759199
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 -0.000007 0.000137 0.000006
2 C -3.046146 2.389983 1.452533 0.000027 -0.000259 -0.000005
3 O -3.442392 4.419548 2.399770 -0.000054 0.000085 0.000021
4 C -2.088314 2.094245 -1.250369 -0.000023 0.000024 0.000008
5 C 0.810981 1.961418 -1.413716 0.000005 -0.000033 0.000020
6 C 2.118419 -0.190781 0.057871 0.000327 0.000005 -0.000018
7 H 1.721610 0.038397 2.068163 0.000000 -0.000004 -0.000019
8 C 1.034168 -2.779132 -0.696319 0.001706 0.001725 -0.000274
9 O -1.071527 -3.476602 -0.109021 -0.001848 -0.001628 0.000230
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 3499.7 date: Mon Apr 18 02:40:41 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14162E-06
Largest S eigenvalue : 6.14162E-06
Time after variat. SCF: 3463.1
Time prior to 1st pass: 3463.1
Resetting Diis
Total DFT energy = -551.835177755728
One electron energy = -1880.901932499234
Coulomb energy = 832.314959098450
Exchange-Corr. energy = -71.873063790955
Nuclear repulsion energy = 568.624859436011
Numeric. integr. density = 78.000038960896
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000109 -0.000090 -0.000022
2 C -3.046146 2.389983 1.452533 0.000048 -0.000048 -0.000081
3 O -3.442392 4.419548 2.399770 -0.000053 -0.000007 0.000014
4 C -2.088314 2.094245 -1.250369 -0.000024 0.000016 0.000014
5 C 0.810981 1.961418 -1.413716 -0.000004 -0.000024 0.000020
6 C 2.118419 -0.190781 0.057871 0.000020 -0.000017 0.000192
7 H 1.721610 0.038397 2.068163 0.000002 0.000034 0.000008
8 C 1.034168 -2.779132 -0.696319 0.001152 0.000329 -0.001131
9 O -1.071527 -3.466602 -0.099021 -0.001817 -0.000207 0.001098
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 3528.6 date: Mon Apr 18 02:41:09 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14927E-06
Largest S eigenvalue : 6.14927E-06
Time after variat. SCF: 3491.7
Time prior to 1st pass: 3491.7
Resetting Diis
Total DFT energy = -551.835177170997
One electron energy = -1881.000873235693
Coulomb energy = 832.363243331173
Exchange-Corr. energy = -71.875181131557
Nuclear repulsion energy = 568.677633865080
Numeric. integr. density = 78.000041099144
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000001 0.000223 -0.000048
2 C -3.046146 2.389983 1.452533 -0.000000 -0.000285 0.000061
3 O -3.442392 4.419548 2.399770 -0.000045 0.000102 0.000002
4 C -2.088314 2.094245 -1.250369 -0.000008 -0.000000 0.000017
5 C 0.810981 1.961418 -1.413716 0.000014 0.000026 0.000019
6 C 2.118419 -0.190781 0.057871 0.000020 0.000051 -0.000138
7 H 1.721610 0.038397 2.068163 -0.000013 -0.000040 -0.000034
8 C 1.034168 -2.779132 -0.696319 -0.001542 -0.000353 0.001251
9 O -1.071527 -3.466602 -0.119021 0.001987 0.000279 -0.001113
10 O 2.568626 -4.202257 -2.073984 0.000000 0.000000 0.000000
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 3557.5 date: Mon Apr 18 02:41:38 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14478E-06
Largest S eigenvalue : 6.14478E-06
Time after variat. SCF: 3520.2
Time prior to 1st pass: 3520.2
Resetting Diis
Total DFT energy = -551.835157120041
One electron energy = -1880.804571483030
Coulomb energy = 832.262613858663
Exchange-Corr. energy = -71.874196067794
Nuclear repulsion energy = 568.580996572120
Numeric. integr. density = 78.000039981641
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000045 0.000168 -0.000040
2 C -3.046146 2.389983 1.452533 0.000020 -0.000282 0.000016
3 O -3.442392 4.419548 2.399770 -0.000053 0.000097 0.000018
4 C -2.088314 2.094245 -1.250369 -0.000019 0.000009 0.000009
5 C 0.810981 1.961418 -1.413716 0.000012 -0.000021 0.000016
6 C 2.118419 -0.190781 0.057871 -0.000016 0.000003 0.000117
7 H 1.721610 0.038397 2.068163 0.000015 0.000003 -0.000027
8 C 1.034168 -2.779132 -0.696319 -0.001610 0.000747 0.000798
9 O -1.071527 -3.466602 -0.109021 -0.000784 0.000329 0.000564
10 O 2.578626 -4.202257 -2.073984 0.005288 0.001016 -0.001429
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 3597.8 date: Mon Apr 18 02:42:19 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14614E-06
Largest S eigenvalue : 6.14614E-06
Time after variat. SCF: 3560.0
Time prior to 1st pass: 3560.0
Resetting Diis
Total DFT energy = -551.835155953459
One electron energy = -1881.097205497670
Coulomb energy = 832.414612147648
Exchange-Corr. energy = -71.874773003714
Nuclear repulsion energy = 568.722210400277
Numeric. integr. density = 78.000040101665
Total iterative time = 16.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000070 -0.000013 -0.000040
2 C -3.046146 2.389983 1.452533 0.000030 -0.000107 -0.000041
3 O -3.442392 4.419548 2.399770 -0.000049 0.000018 0.000009
4 C -2.088314 2.094245 -1.250369 -0.000005 0.000005 0.000024
5 C 0.810981 1.961418 -1.413716 0.000003 0.000009 0.000025
6 C 2.118419 -0.190781 0.057871 0.000032 -0.000000 -0.000065
7 H 1.721610 0.038397 2.068163 -0.000022 -0.000010 -0.000015
8 C 1.034168 -2.779132 -0.696319 0.001286 -0.000741 -0.000685
9 O -1.071527 -3.466602 -0.109021 0.000960 -0.000267 -0.000606
10 O 2.558626 -4.202257 -2.073984 -0.005165 -0.000977 0.001379
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 3626.8 date: Mon Apr 18 02:42:48 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.13399E-06
Largest S eigenvalue : 6.13399E-06
Time after variat. SCF: 3588.7
Time prior to 1st pass: 3588.7
Resetting Diis
Total DFT energy = -551.835165273056
One electron energy = -1881.229388092383
Coulomb energy = 832.479852108877
Exchange-Corr. energy = -71.877413809668
Nuclear repulsion energy = 568.791784520118
Numeric. integr. density = 78.000038937932
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000068 0.000084 -0.000045
2 C -3.046146 2.389983 1.452533 0.000021 -0.000206 -0.000006
3 O -3.442392 4.419548 2.399770 -0.000049 0.000057 0.000012
4 C -2.088314 2.094245 -1.250369 -0.000017 0.000007 0.000019
5 C 0.810981 1.961418 -1.413716 -0.000011 -0.000004 -0.000004
6 C 2.118419 -0.190781 0.057871 0.000180 -0.000200 -0.000291
7 H 1.721610 0.038397 2.068163 -0.000029 -0.000066 -0.000032
8 C 1.034168 -2.779132 -0.696319 0.000154 -0.002086 -0.000839
9 O -1.071527 -3.466602 -0.109021 0.000207 0.000366 0.000038
10 O 2.568626 -4.192257 -2.073984 0.001009 0.003637 0.001311
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 3667.1 date: Mon Apr 18 02:43:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15681E-06
Largest S eigenvalue : 6.15681E-06
Time after variat. SCF: 3628.6
Time prior to 1st pass: 3628.6
Resetting Diis
Total DFT energy = -551.835165270393
One electron energy = -1880.673925206629
Coulomb energy = 832.198606188976
Exchange-Corr. energy = -71.871122578697
Nuclear repulsion energy = 568.511276325957
Numeric. integr. density = 78.000041100386
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000052 0.000092 -0.000047
2 C -3.046146 2.389983 1.452533 0.000034 -0.000234 -0.000021
3 O -3.442392 4.419548 2.399770 -0.000057 0.000073 0.000023
4 C -2.088314 2.094245 -1.250369 -0.000015 0.000012 0.000018
5 C 0.810981 1.961418 -1.413716 0.000022 0.000001 0.000045
6 C 2.118419 -0.190781 0.057871 -0.000162 0.000214 0.000339
7 H 1.721610 0.038397 2.068163 0.000020 0.000060 -0.000003
8 C 1.034168 -2.779132 -0.696319 -0.000435 0.002045 0.000909
9 O -1.071527 -3.466602 -0.109021 -0.000050 -0.000297 -0.000062
10 O 2.568626 -4.212257 -2.073984 -0.000973 -0.003669 -0.001329
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 3707.4 date: Mon Apr 18 02:44:08 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15401E-06
Largest S eigenvalue : 6.15401E-06
Time after variat. SCF: 3668.4
Time prior to 1st pass: 3668.4
Resetting Diis
Total DFT energy = -551.835174858187
One electron energy = -1881.128345060570
Coulomb energy = 832.427184789197
Exchange-Corr. energy = -71.875463907897
Nuclear repulsion energy = 568.741449321083
Numeric. integr. density = 78.000040006835
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000057 0.000031 -0.000031
2 C -3.046146 2.389983 1.452533 0.000022 -0.000121 -0.000020
3 O -3.442392 4.419548 2.399770 -0.000048 0.000031 0.000007
4 C -2.088314 2.094245 -1.250369 -0.000004 0.000015 0.000031
5 C 0.810981 1.961418 -1.413716 -0.000036 -0.000038 -0.000034
6 C 2.118419 -0.190781 0.057871 0.000171 -0.000192 0.000080
7 H 1.721610 0.038397 2.068163 -0.000010 0.000003 -0.000007
8 C 1.034168 -2.779132 -0.696319 0.000461 -0.001099 -0.001341
9 O -1.071527 -3.466602 -0.109021 0.000531 -0.000008 -0.000093
10 O 2.568626 -4.202257 -2.063984 -0.001427 0.001315 0.001656
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 3736.4 date: Mon Apr 18 02:44:37 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.13684E-06
Largest S eigenvalue : 6.13684E-06
Time after variat. SCF: 3697.2
Time prior to 1st pass: 3697.2
Resetting Diis
Total DFT energy = -551.835175057799
One electron energy = -1880.769919834151
Coulomb energy = 832.245961646822
Exchange-Corr. energy = -71.872492251205
Nuclear repulsion energy = 568.561275380735
Numeric. integr. density = 78.000040034749
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000052 0.000124 -0.000040
2 C -3.046146 2.389983 1.452533 0.000028 -0.000256 -0.000007
3 O -3.442392 4.419548 2.399770 -0.000055 0.000083 0.000021
4 C -2.088314 2.094245 -1.250369 -0.000022 0.000010 0.000010
5 C 0.810981 1.961418 -1.413716 0.000044 0.000032 0.000072
6 C 2.118419 -0.190781 0.057871 -0.000157 0.000216 -0.000034
7 H 1.721610 0.038397 2.068163 -0.000000 -0.000008 -0.000019
8 C 1.034168 -2.779132 -0.696319 -0.000656 0.001044 0.001385
9 O -1.071527 -3.466602 -0.109021 -0.000420 0.000056 0.000080
10 O 2.568626 -4.202257 -2.083984 0.001406 -0.001339 -0.001669
11 N 4.852132 -0.175333 -0.457714 0.000000 0.000000 0.000000
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 3776.6 date: Mon Apr 18 02:45:18 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.16197E-06
Largest S eigenvalue : 6.16197E-06
Time after variat. SCF: 3737.1
Time prior to 1st pass: 3737.1
Resetting Diis
Total DFT energy = -551.835157383686
One electron energy = -1880.691403476136
Coulomb energy = 832.204346466519
Exchange-Corr. energy = -71.873117278626
Nuclear repulsion energy = 568.525016904556
Numeric. integr. density = 78.000040171592
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000043 0.000080 -0.000030
2 C -3.046146 2.389983 1.452533 0.000031 -0.000187 -0.000020
3 O -3.442392 4.419548 2.399770 -0.000052 0.000060 0.000017
4 C -2.088314 2.094245 -1.250369 -0.000010 0.000042 -0.000004
5 C 0.810981 1.961418 -1.413716 -0.000304 0.000020 0.000026
6 C 2.118419 -0.190781 0.057871 -0.001754 0.000176 0.000382
7 H 1.721610 0.038397 2.068163 -0.000197 -0.000007 0.000019
8 C 1.034168 -2.779132 -0.696319 -0.000455 -0.000089 0.000065
9 O -1.071527 -3.466602 -0.109021 0.000045 -0.000020 -0.000011
10 O 2.568626 -4.202257 -2.073984 -0.000012 -0.000099 -0.000031
11 N 4.862132 -0.175333 -0.457714 0.005026 0.000985 0.001182
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 3805.7 date: Mon Apr 18 02:45:47 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.12916E-06
Largest S eigenvalue : 6.12916E-06
Time after variat. SCF: 3765.9
Time prior to 1st pass: 3765.9
Resetting Diis
Total DFT energy = -551.835156104585
One electron energy = -1881.213097614924
Coulomb energy = 832.474647426888
Exchange-Corr. energy = -71.875125300051
Nuclear repulsion energy = 568.778419383503
Numeric. integr. density = 78.000039862547
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000067 0.000060 -0.000042
2 C -3.046146 2.389983 1.452533 0.000016 -0.000164 0.000002
3 O -3.442392 4.419548 2.399770 -0.000047 0.000042 0.000003
4 C -2.088314 2.094245 -1.250369 -0.000022 -0.000027 0.000035
5 C 0.810981 1.961418 -1.413716 0.000315 -0.000015 0.000013
6 C 2.118419 -0.190781 0.057871 0.001872 -0.000148 -0.000340
7 H 1.721610 0.038397 2.068163 0.000187 0.000001 -0.000047
8 C 1.034168 -2.779132 -0.696319 0.000031 0.000057 0.000076
9 O -1.071527 -3.466602 -0.109021 0.000152 0.000105 -0.000023
10 O 2.568626 -4.202257 -2.073984 0.000070 0.000007 -0.000051
11 N 4.842132 -0.175333 -0.457714 -0.005119 -0.000982 -0.001081
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 3834.7 date: Mon Apr 18 02:46:16 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14845E-06
Largest S eigenvalue : 6.14845E-06
Time after variat. SCF: 3794.7
Time prior to 1st pass: 3794.7
Resetting Diis
Total DFT energy = -551.835158864924
One electron energy = -1880.931175793914
Coulomb energy = 832.327238689948
Exchange-Corr. energy = -71.874838724280
Nuclear repulsion energy = 568.643616963323
Numeric. integr. density = 78.000039386456
Total iterative time = 16.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000055 0.000089 -0.000038
2 C -3.046146 2.389983 1.452533 0.000011 -0.000183 0.000019
3 O -3.442392 4.419548 2.399770 -0.000047 0.000055 0.000003
4 C -2.088314 2.094245 -1.250369 -0.000009 -0.000017 0.000039
5 C 0.810981 1.961418 -1.413716 0.000274 -0.000007 -0.000030
6 C 2.118419 -0.190781 0.057871 -0.000171 -0.000748 0.000216
7 H 1.721610 0.038397 2.068163 0.000022 0.000008 -0.000010
8 C 1.034168 -2.779132 -0.696319 -0.000405 -0.000081 0.000065
9 O -1.071527 -3.466602 -0.109021 0.000001 -0.000008 -0.000005
10 O 2.568626 -4.202257 -2.073984 -0.000193 -0.000139 -0.000054
11 N 4.852132 -0.165333 -0.457714 0.000993 0.004738 -0.002318
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 3863.8 date: Mon Apr 18 02:46:45 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14277E-06
Largest S eigenvalue : 6.14277E-06
Time after variat. SCF: 3823.5
Time prior to 1st pass: 3823.5
Resetting Diis
Total DFT energy = -551.835159241990
One electron energy = -1880.972218966971
Coulomb energy = 832.351229118229
Exchange-Corr. energy = -71.873398884603
Nuclear repulsion energy = 568.659229491354
Numeric. integr. density = 78.000040605311
Total iterative time = 16.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000056 0.000049 -0.000035
2 C -3.046146 2.389983 1.452533 0.000035 -0.000164 -0.000035
3 O -3.442392 4.419548 2.399770 -0.000053 0.000047 0.000016
4 C -2.088314 2.094245 -1.250369 -0.000023 0.000031 -0.000010
5 C 0.810981 1.961418 -1.413716 -0.000262 0.000010 0.000071
6 C 2.118419 -0.190781 0.057871 0.000212 0.000772 -0.000154
7 H 1.721610 0.038397 2.068163 -0.000034 -0.000015 -0.000018
8 C 1.034168 -2.779132 -0.696319 -0.000031 0.000053 0.000082
9 O -1.071527 -3.466602 -0.109021 0.000198 0.000093 -0.000030
10 O 2.568626 -4.202257 -2.073984 0.000258 0.000045 -0.000031
11 N 4.852132 -0.185333 -0.457714 -0.000963 -0.004629 0.002280
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 3892.9 date: Mon Apr 18 02:47:14 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.16182E-06
Largest S eigenvalue : 6.16182E-06
Time after variat. SCF: 3852.2
Time prior to 1st pass: 3852.2
Resetting Diis
Total DFT energy = -551.835158506773
One electron energy = -1880.966464963567
Coulomb energy = 832.345536882066
Exchange-Corr. energy = -71.874803400296
Nuclear repulsion energy = 568.660572975024
Numeric. integr. density = 78.000041529990
Total iterative time = 16.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000061 0.000054 -0.000018
2 C -3.046146 2.389983 1.452533 0.000018 -0.000138 -0.000026
3 O -3.442392 4.419548 2.399770 -0.000048 0.000044 0.000013
4 C -2.088314 2.094245 -1.250369 -0.000027 0.000043 0.000013
5 C 0.810981 1.961418 -1.413716 -0.000196 -0.000002 0.000040
6 C 2.118419 -0.190781 0.057871 0.000108 0.000171 -0.000890
7 H 1.721610 0.038397 2.068163 0.000322 0.000029 -0.000004
8 C 1.034168 -2.779132 -0.696319 -0.000153 -0.000058 0.000046
9 O -1.071527 -3.466602 -0.109021 0.000064 0.000048 0.000017
10 O 2.568626 -4.202257 -2.073984 -0.000057 -0.000092 0.000013
11 N 4.852132 -0.175333 -0.447714 0.001161 -0.002307 0.004927
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 3921.9 date: Mon Apr 18 02:47:43 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.12916E-06
Largest S eigenvalue : 6.12916E-06
Time after variat. SCF: 3880.9
Time prior to 1st pass: 3880.9
Resetting Diis
Total DFT energy = -551.835158502108
One electron energy = -1880.936610313595
Coulomb energy = 832.332745105449
Exchange-Corr. energy = -71.873430113718
Nuclear repulsion energy = 568.642136819757
Numeric. integr. density = 78.000038413491
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000047 0.000081 -0.000051
2 C -3.046146 2.389983 1.452533 0.000028 -0.000202 0.000010
3 O -3.442392 4.419548 2.399770 -0.000052 0.000057 0.000006
4 C -2.088314 2.094245 -1.250369 -0.000005 -0.000028 0.000016
5 C 0.810981 1.961418 -1.413716 0.000205 0.000005 -0.000000
6 C 2.118419 -0.190781 0.057871 -0.000058 -0.000137 0.000944
7 H 1.721610 0.038397 2.068163 -0.000333 -0.000035 -0.000024
8 C 1.034168 -2.779132 -0.696319 -0.000270 0.000023 0.000091
9 O -1.071527 -3.466602 -0.109021 0.000127 0.000034 -0.000049
10 O 2.568626 -4.202257 -2.073984 0.000116 -0.000001 -0.000096
11 N 4.852132 -0.175333 -0.467714 -0.001094 0.002294 -0.004791
12 H -2.854880 -1.231508 1.766625 0.000000 0.000000 0.000000
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 3951.0 date: Mon Apr 18 02:48:12 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14469E-06
Largest S eigenvalue : 6.14469E-06
Time after variat. SCF: 3909.6
Time prior to 1st pass: 3909.6
Resetting Diis
Total DFT energy = -551.835180866711
One electron energy = -1880.960621359413
Coulomb energy = 832.342563501418
Exchange-Corr. energy = -71.873699886333
Nuclear repulsion energy = 568.656576877617
Numeric. integr. density = 78.000037681223
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 -0.000494 0.001008 0.000692
2 C -3.046146 2.389983 1.452533 0.000001 -0.000212 -0.000124
3 O -3.442392 4.419548 2.399770 0.000008 0.000002 0.000049
4 C -2.088314 2.094245 -1.250369 -0.000027 0.000000 0.000031
5 C 0.810981 1.961418 -1.413716 0.000014 -0.000014 0.000034
6 C 2.118419 -0.190781 0.057871 -0.000006 0.000005 0.000039
7 H 1.721610 0.038397 2.068163 -0.000010 -0.000008 -0.000024
8 C 1.034168 -2.779132 -0.696319 -0.000298 -0.000019 0.000107
9 O -1.071527 -3.466602 -0.109021 0.000138 -0.000000 -0.000090
10 O 2.568626 -4.202257 -2.073984 0.000065 -0.000042 -0.000049
11 N 4.852132 -0.175333 -0.457714 0.000002 0.000015 0.000019
12 H -2.844880 -1.231508 1.766625 0.000546 -0.000743 -0.000637
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 3991.3 date: Mon Apr 18 02:48:52 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14623E-06
Largest S eigenvalue : 6.14623E-06
Time after variat. SCF: 3949.6
Time prior to 1st pass: 3949.6
Resetting Diis
Total DFT energy = -551.835180116519
One electron energy = -1880.941310910733
Coulomb energy = 832.334161763904
Exchange-Corr. energy = -71.874347102046
Nuclear repulsion energy = 568.646316132355
Numeric. integr. density = 78.000042654214
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000604 -0.000815 -0.000786
2 C -3.046146 2.389983 1.452533 0.000051 -0.000256 0.000108
3 O -3.442392 4.419548 2.399770 -0.000114 0.000138 -0.000011
4 C -2.088314 2.094245 -1.250369 -0.000001 0.000016 0.000003
5 C 0.810981 1.961418 -1.413716 -0.000002 0.000010 0.000010
6 C 2.118419 -0.190781 0.057871 0.000020 0.000014 0.000021
7 H 1.721610 0.038397 2.068163 0.000003 0.000002 -0.000016
8 C 1.034168 -2.779132 -0.696319 -0.000019 -0.000004 -0.000007
9 O -1.071527 -3.466602 -0.109021 0.000027 0.000070 0.000062
10 O 2.568626 -4.202257 -2.073984 -0.000036 -0.000020 -0.000004
11 N 4.852132 -0.175333 -0.457714 -0.000016 -0.000007 0.000029
12 H -2.864880 -1.231508 1.766625 -0.000591 0.000827 0.000628
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 4020.4 date: Mon Apr 18 02:49:21 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14511E-06
Largest S eigenvalue : 6.14511E-06
Time after variat. SCF: 3978.5
Time prior to 1st pass: 3978.5
Resetting Diis
Total DFT energy = -551.835167472907
One electron energy = -1880.993682709436
Coulomb energy = 832.359235073313
Exchange-Corr. energy = -71.876167194665
Nuclear repulsion energy = 568.675447357881
Numeric. integr. density = 78.000042321058
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000881 -0.002647 -0.001541
2 C -3.046146 2.389983 1.452533 0.000104 -0.000672 -0.000163
3 O -3.442392 4.419548 2.399770 -0.000058 0.000094 0.000061
4 C -2.088314 2.094245 -1.250369 -0.000023 0.000036 0.000017
5 C 0.810981 1.961418 -1.413716 -0.000020 0.000003 0.000014
6 C 2.118419 -0.190781 0.057871 0.000004 0.000013 0.000044
7 H 1.721610 0.038397 2.068163 -0.000012 -0.000001 -0.000023
8 C 1.034168 -2.779132 -0.696319 0.000000 0.000071 0.000022
9 O -1.071527 -3.466602 -0.109021 -0.000052 -0.000064 0.000035
10 O 2.568626 -4.202257 -2.073984 -0.000072 -0.000026 0.000010
11 N 4.852132 -0.175333 -0.457714 -0.000012 -0.000017 0.000020
12 H -2.854880 -1.221508 1.766625 -0.000831 0.003171 0.001549
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 4060.7 date: Mon Apr 18 02:50:02 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14584E-06
Largest S eigenvalue : 6.14584E-06
Time after variat. SCF: 4018.5
Time prior to 1st pass: 4018.5
Resetting Diis
Total DFT energy = -551.835168680970
One electron energy = -1880.909562462345
Coulomb energy = 832.319099251681
Exchange-Corr. energy = -71.872398262805
Nuclear repulsion energy = 568.627692792499
Numeric. integr. density = 78.000037764650
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 -0.000727 0.002756 0.001386
2 C -3.046146 2.389983 1.452533 -0.000048 0.000223 0.000133
3 O -3.442392 4.419548 2.399770 -0.000047 0.000037 -0.000026
4 C -2.088314 2.094245 -1.250369 -0.000010 -0.000017 0.000021
5 C 0.810981 1.961418 -1.413716 0.000031 -0.000006 0.000027
6 C 2.118419 -0.190781 0.057871 0.000013 0.000008 0.000011
7 H 1.721610 0.038397 2.068163 0.000004 -0.000004 -0.000012
8 C 1.034168 -2.779132 -0.696319 -0.000308 -0.000098 0.000074
9 O -1.071527 -3.466602 -0.109021 0.000213 0.000135 -0.000063
10 O 2.568626 -4.202257 -2.073984 0.000098 -0.000032 -0.000060
11 N 4.852132 -0.175333 -0.457714 -0.000004 0.000026 0.000027
12 H -2.854880 -1.241508 1.766625 0.000740 -0.003015 -0.001487
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 4101.1 date: Mon Apr 18 02:50:42 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14422E-06
Largest S eigenvalue : 6.14422E-06
Time after variat. SCF: 4058.5
Time prior to 1st pass: 4058.5
Resetting Diis
Total DFT energy = -551.835174635182
One electron energy = -1880.952351000145
Coulomb energy = 832.338862601805
Exchange-Corr. energy = -71.874891139380
Nuclear repulsion energy = 568.653204902538
Numeric. integr. density = 78.000038338020
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000836 -0.001722 -0.001795
2 C -3.046146 2.389983 1.452533 -0.000097 -0.000152 0.000204
3 O -3.442392 4.419548 2.399770 -0.000024 0.000195 0.000013
4 C -2.088314 2.094245 -1.250369 -0.000002 0.000037 0.000005
5 C 0.810981 1.961418 -1.413716 0.000003 -0.000003 0.000011
6 C 2.118419 -0.190781 0.057871 0.000010 0.000014 0.000035
7 H 1.721610 0.038397 2.068163 -0.000011 -0.000006 -0.000019
8 C 1.034168 -2.779132 -0.696319 -0.000024 0.000036 0.000010
9 O -1.071527 -3.466602 -0.109021 -0.000036 0.000033 -0.000032
10 O 2.568626 -4.202257 -2.073984 -0.000044 -0.000026 0.000012
11 N 4.852132 -0.175333 -0.457714 -0.000015 -0.000007 0.000018
12 H -2.854880 -1.231508 1.776625 -0.000665 0.001574 0.001597
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 4130.1 date: Mon Apr 18 02:51:11 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14674E-06
Largest S eigenvalue : 6.14674E-06
Time after variat. SCF: 4087.3
Time prior to 1st pass: 4087.3
Resetting Diis
Total DFT energy = -551.835175478854
One electron energy = -1880.949127344385
Coulomb energy = 832.337365246504
Exchange-Corr. energy = -71.873167845878
Nuclear repulsion energy = 568.649754464905
Numeric. integr. density = 78.000041781819
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 -0.000701 0.001897 0.001695
2 C -3.046146 2.389983 1.452533 0.000148 -0.000330 -0.000216
3 O -3.442392 4.419548 2.399770 -0.000083 -0.000056 0.000024
4 C -2.088314 2.094245 -1.250369 -0.000030 -0.000023 0.000028
5 C 0.810981 1.961418 -1.413716 0.000009 -0.000004 0.000028
6 C 2.118419 -0.190781 0.057871 0.000005 0.000004 0.000018
7 H 1.721610 0.038397 2.068163 0.000002 0.000001 -0.000016
8 C 1.034168 -2.779132 -0.696319 -0.000277 -0.000058 0.000086
9 O -1.071527 -3.466602 -0.109021 0.000195 0.000034 0.000004
10 O 2.568626 -4.202257 -2.073984 0.000067 -0.000029 -0.000060
11 N 4.852132 -0.175333 -0.457714 -0.000003 0.000016 0.000028
12 H -2.854880 -1.231508 1.756625 0.000599 -0.001456 -0.001607
13 H -2.706745 3.760954 -2.281754 0.000000 0.000000 0.000000
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 4170.5 date: Mon Apr 18 02:51:51 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14051E-06
Largest S eigenvalue : 6.14051E-06
Time after variat. SCF: 4127.3
Time prior to 1st pass: 4127.3
Resetting Diis
Total DFT energy = -551.835178868407
One electron energy = -1880.970935282211
Coulomb energy = 832.348344342501
Exchange-Corr. energy = -71.874661208046
Nuclear repulsion energy = 568.662073279349
Numeric. integr. density = 78.000040052613
Total iterative time = 16.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000054 0.000076 -0.000014
2 C -3.046146 2.389983 1.452533 0.000046 -0.000299 0.000066
3 O -3.442392 4.419548 2.399770 -0.000053 0.000052 0.000005
4 C -2.088314 2.094245 -1.250369 -0.000690 0.000636 -0.000393
5 C 0.810981 1.961418 -1.413716 -0.000124 0.000278 -0.000154
6 C 2.118419 -0.190781 0.057871 -0.000038 -0.000002 0.000050
7 H 1.721610 0.038397 2.068163 -0.000004 -0.000005 -0.000016
8 C 1.034168 -2.779132 -0.696319 -0.000197 -0.000028 0.000061
9 O -1.071527 -3.466602 -0.109021 0.000101 0.000039 -0.000014
10 O 2.568626 -4.202257 -2.073984 0.000025 -0.000034 -0.000033
11 N 4.852132 -0.175333 -0.457714 -0.000021 0.000018 0.000013
12 H -2.854880 -1.231508 1.766625 -0.000029 0.000048 -0.000003
13 H -2.696745 3.760954 -2.281754 0.000812 -0.000689 0.000399
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 4199.6 date: Mon Apr 18 02:52:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15040E-06
Largest S eigenvalue : 6.15040E-06
Time after variat. SCF: 4156.2
Time prior to 1st pass: 4156.2
Resetting Diis
Total DFT energy = -551.835179413271
One electron energy = -1880.932702517929
Coulomb energy = 832.330220815076
Exchange-Corr. energy = -71.873564802200
Nuclear repulsion energy = 568.640867091783
Numeric. integr. density = 78.000039978025
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000062 0.000083 -0.000070
2 C -3.046146 2.389983 1.452533 0.000005 -0.000103 -0.000088
3 O -3.442392 4.419548 2.399770 -0.000049 0.000066 0.000022
4 C -2.088314 2.094245 -1.250369 0.000666 -0.000619 0.000426
5 C 0.810981 1.961418 -1.413716 0.000133 -0.000277 0.000194
6 C 2.118419 -0.190781 0.057871 0.000064 0.000026 0.000005
7 H 1.721610 0.038397 2.068163 -0.000006 -0.000000 -0.000016
8 C 1.034168 -2.779132 -0.696319 -0.000164 0.000001 0.000057
9 O -1.071527 -3.466602 -0.109021 0.000075 0.000035 -0.000015
10 O 2.568626 -4.202257 -2.073984 0.000017 -0.000040 -0.000032
11 N 4.852132 -0.175333 -0.457714 0.000005 -0.000010 0.000033
12 H -2.854880 -1.231508 1.766625 -0.000022 0.000029 -0.000002
13 H -2.716745 3.760954 -2.281754 -0.000770 0.000696 -0.000401
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 4228.7 date: Mon Apr 18 02:52:50 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14412E-06
Largest S eigenvalue : 6.14412E-06
Time after variat. SCF: 4184.9
Time prior to 1st pass: 4184.9
Resetting Diis
Total DFT energy = -551.835170472773
One electron energy = -1880.914919097503
Coulomb energy = 832.321658828127
Exchange-Corr. energy = -71.872690263066
Nuclear repulsion energy = 568.630780059668
Numeric. integr. density = 78.000040219224
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000061 0.000072 -0.000026
2 C -3.046146 2.389983 1.452533 0.000005 -0.000159 -0.000027
3 O -3.442392 4.419548 2.399770 -0.000049 0.000060 -0.000007
4 C -2.088314 2.094245 -1.250369 0.000609 -0.002248 0.001085
5 C 0.810981 1.961418 -1.413716 -0.000002 -0.000000 0.000014
6 C 2.118419 -0.190781 0.057871 0.000017 0.000024 0.000020
7 H 1.721610 0.038397 2.068163 -0.000006 -0.000003 -0.000013
8 C 1.034168 -2.779132 -0.696319 -0.000215 -0.000009 0.000072
9 O -1.071527 -3.466602 -0.109021 0.000103 0.000031 -0.000012
10 O 2.568626 -4.202257 -2.073984 0.000032 -0.000046 -0.000043
11 N 4.852132 -0.175333 -0.457714 -0.000010 0.000005 0.000023
12 H -2.854880 -1.231508 1.766625 -0.000023 0.000038 -0.000011
13 H -2.706745 3.770954 -2.281754 -0.000663 0.002403 -0.001161
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 4257.8 date: Mon Apr 18 02:53:19 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14682E-06
Largest S eigenvalue : 6.14682E-06
Time after variat. SCF: 4213.6
Time prior to 1st pass: 4213.6
Resetting Diis
Total DFT energy = -551.835170367998
One electron energy = -1880.988890157846
Coulomb energy = 832.356991759307
Exchange-Corr. energy = -71.875548930780
Nuclear repulsion energy = 568.672276961322
Numeric. integr. density = 78.000039837385
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000050 0.000068 -0.000048
2 C -3.046146 2.389983 1.452533 0.000045 -0.000195 0.000007
3 O -3.442392 4.419548 2.399770 -0.000051 0.000042 0.000027
4 C -2.088314 2.094245 -1.250369 -0.000667 0.002307 -0.001096
5 C 0.810981 1.961418 -1.413716 0.000011 0.000004 0.000027
6 C 2.118419 -0.190781 0.057871 0.000020 0.000001 0.000036
7 H 1.721610 0.038397 2.068163 -0.000005 -0.000002 -0.000016
8 C 1.034168 -2.779132 -0.696319 -0.000218 -0.000018 0.000072
9 O -1.071527 -3.466602 -0.109021 0.000097 0.000053 -0.000022
10 O 2.568626 -4.202257 -2.073984 0.000030 -0.000048 -0.000041
11 N 4.852132 -0.175333 -0.457714 -0.000006 0.000004 0.000021
12 H -2.854880 -1.231508 1.766625 -0.000023 0.000033 0.000004
13 H -2.706745 3.750954 -2.281754 0.000733 -0.002445 0.001200
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 4286.8 date: Mon Apr 18 02:53:48 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14554E-06
Largest S eigenvalue : 6.14554E-06
Time after variat. SCF: 4242.3
Time prior to 1st pass: 4242.3
Resetting Diis
Total DFT energy = -551.835176725070
One electron energy = -1880.984995382415
Coulomb energy = 832.355158939548
Exchange-Corr. energy = -71.875076888721
Nuclear repulsion energy = 568.669736606519
Numeric. integr. density = 78.000039946636
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000095 0.000089 -0.000108
2 C -3.046146 2.389983 1.452533 -0.000086 0.000101 -0.000174
3 O -3.442392 4.419548 2.399770 -0.000042 0.000044 0.000048
4 C -2.088314 2.094245 -1.250369 -0.000421 0.001061 -0.001133
5 C 0.810981 1.961418 -1.413716 0.000010 -0.000023 0.000027
6 C 2.118419 -0.190781 0.057871 0.000019 0.000005 0.000034
7 H 1.721610 0.038397 2.068163 -0.000003 -0.000004 -0.000014
8 C 1.034168 -2.779132 -0.696319 -0.000205 -0.000013 0.000069
9 O -1.071527 -3.466602 -0.109021 0.000100 0.000041 -0.000012
10 O 2.568626 -4.202257 -2.073984 0.000028 -0.000041 -0.000039
11 N 4.852132 -0.175333 -0.457714 -0.000007 0.000005 0.000024
12 H -2.854880 -1.231508 1.766625 -0.000022 0.000019 -0.000010
13 H -2.706745 3.760954 -2.271754 0.000429 -0.001183 0.001242
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 4315.9 date: Mon Apr 18 02:54:17 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14542E-06
Largest S eigenvalue : 6.14542E-06
Time after variat. SCF: 4271.0
Time prior to 1st pass: 4271.0
Resetting Diis
Total DFT energy = -551.835176713225
One electron energy = -1880.918728158457
Coulomb energy = 832.323446576043
Exchange-Corr. energy = -71.873153662564
Nuclear repulsion energy = 568.633258531753
Numeric. integr. density = 78.000040116387
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000018 0.000060 0.000031
2 C -3.046146 2.389983 1.452533 0.000136 -0.000477 0.000150
3 O -3.442392 4.419548 2.399770 -0.000060 0.000066 -0.000024
4 C -2.088314 2.094245 -1.250369 0.000380 -0.001028 0.001164
5 C 0.810981 1.961418 -1.413716 0.000001 0.000024 0.000014
6 C 2.118419 -0.190781 0.057871 0.000012 0.000020 0.000022
7 H 1.721610 0.038397 2.068163 -0.000006 -0.000002 -0.000017
8 C 1.034168 -2.779132 -0.696319 -0.000190 -0.000013 0.000061
9 O -1.071527 -3.466602 -0.109021 0.000087 0.000038 -0.000020
10 O 2.568626 -4.202257 -2.073984 0.000024 -0.000042 -0.000035
11 N 4.852132 -0.175333 -0.457714 -0.000008 0.000003 0.000020
12 H -2.854880 -1.231508 1.766625 -0.000026 0.000055 0.000003
13 H -2.706745 3.760954 -2.291754 -0.000377 0.001173 -0.001242
14 H -2.936277 0.440985 -2.134459 0.000000 0.000000 0.000000
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 4344.9 date: Mon Apr 18 02:54:46 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15376E-06
Largest S eigenvalue : 6.15376E-06
Time after variat. SCF: 4299.7
Time prior to 1st pass: 4299.7
Resetting Diis
Total DFT energy = -551.835178128357
One electron energy = -1880.981406316734
Coulomb energy = 832.352858675408
Exchange-Corr. energy = -71.874892849405
Nuclear repulsion energy = 568.668262362373
Numeric. integr. density = 78.000039277670
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000056 0.000085 -0.000050
2 C -3.046146 2.389983 1.452533 0.000071 -0.000100 0.000034
3 O -3.442392 4.419548 2.399770 -0.000070 0.000065 0.000045
4 C -2.088314 2.094245 -1.250369 -0.000890 -0.000839 -0.000432
5 C 0.810981 1.961418 -1.413716 -0.000152 -0.000283 -0.000121
6 C 2.118419 -0.190781 0.057871 0.000023 0.000003 0.000028
7 H 1.721610 0.038397 2.068163 -0.000004 -0.000002 -0.000016
8 C 1.034168 -2.779132 -0.696319 -0.000225 -0.000009 0.000061
9 O -1.071527 -3.466602 -0.109021 0.000107 0.000039 -0.000010
10 O 2.568626 -4.202257 -2.073984 0.000033 -0.000040 -0.000038
11 N 4.852132 -0.175333 -0.457714 -0.000007 0.000010 0.000026
12 H -2.854880 -1.231508 1.766625 -0.000017 0.000036 -0.000007
13 H -2.706745 3.760954 -2.281754 0.000065 0.000081 0.000051
14 H -2.926277 0.440985 -2.134459 0.000994 0.000975 0.000458
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 4374.0 date: Mon Apr 18 02:55:15 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.13722E-06
Largest S eigenvalue : 6.13722E-06
Time after variat. SCF: 4328.4
Time prior to 1st pass: 4328.4
Resetting Diis
Total DFT energy = -551.835177933508
One electron energy = -1880.922245915647
Coulomb energy = 832.325700653022
Exchange-Corr. energy = -71.873335248617
Nuclear repulsion energy = 568.634702577734
Numeric. integr. density = 78.000040872586
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000058 0.000070 -0.000030
2 C -3.046146 2.389983 1.452533 -0.000019 -0.000290 -0.000058
3 O -3.442392 4.419548 2.399770 -0.000033 0.000050 -0.000018
4 C -2.088314 2.094245 -1.250369 0.000863 0.000846 0.000460
5 C 0.810981 1.961418 -1.413716 0.000159 0.000283 0.000161
6 C 2.118419 -0.190781 0.057871 0.000006 0.000020 0.000028
7 H 1.721610 0.038397 2.068163 -0.000005 -0.000003 -0.000015
8 C 1.034168 -2.779132 -0.696319 -0.000153 -0.000017 0.000063
9 O -1.071527 -3.466602 -0.109021 0.000074 0.000040 -0.000022
10 O 2.568626 -4.202257 -2.073984 0.000013 -0.000038 -0.000031
11 N 4.852132 -0.175333 -0.457714 -0.000008 -0.000002 0.000019
12 H -2.854880 -1.231508 1.766625 -0.000031 0.000040 0.000002
13 H -2.706745 3.760954 -2.281754 -0.000020 -0.000073 -0.000053
14 H -2.946277 0.440985 -2.134459 -0.001009 -0.000889 -0.000474
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 4403.0 date: Mon Apr 18 02:55:44 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14277E-06
Largest S eigenvalue : 6.14277E-06
Time after variat. SCF: 4357.1
Time prior to 1st pass: 4357.1
Resetting Diis
Total DFT energy = -551.835170410978
One electron energy = -1880.969832639290
Coulomb energy = 832.347536806995
Exchange-Corr. energy = -71.875570123918
Nuclear repulsion energy = 568.662695545235
Numeric. integr. density = 78.000039345255
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000063 0.000083 -0.000032
2 C -3.046146 2.389983 1.452533 0.000039 -0.000232 -0.000023
3 O -3.442392 4.419548 2.399770 -0.000052 0.000066 -0.000007
4 C -2.088314 2.094245 -1.250369 -0.000902 -0.002222 -0.000899
5 C 0.810981 1.961418 -1.413716 0.000010 0.000030 0.000038
6 C 2.118419 -0.190781 0.057871 0.000006 0.000014 0.000033
7 H 1.721610 0.038397 2.068163 -0.000005 -0.000003 -0.000016
8 C 1.034168 -2.779132 -0.696319 -0.000201 -0.000020 0.000075
9 O -1.071527 -3.466602 -0.109021 0.000111 0.000024 -0.000010
10 O 2.568626 -4.202257 -2.073984 0.000026 -0.000042 -0.000039
11 N 4.852132 -0.175333 -0.457714 -0.000007 0.000004 0.000021
12 H -2.854880 -1.231508 1.766625 -0.000027 0.000042 0.000005
13 H -2.706745 3.760954 -2.281754 -0.000082 -0.000189 -0.000113
14 H -2.936277 0.450985 -2.134459 0.000950 0.002460 0.000993
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 4432.1 date: Mon Apr 18 02:56:13 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14820E-06
Largest S eigenvalue : 6.14820E-06
Time after variat. SCF: 4385.9
Time prior to 1st pass: 4385.9
Resetting Diis
Total DFT energy = -551.835170864286
One electron energy = -1880.933945531538
Coulomb energy = 832.331083747038
Exchange-Corr. energy = -71.872668800292
Nuclear repulsion energy = 568.640359720506
Numeric. integr. density = 78.000040594809
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000047 0.000056 -0.000039
2 C -3.046146 2.389983 1.452533 0.000019 -0.000123 -0.000013
3 O -3.442392 4.419548 2.399770 -0.000050 0.000037 0.000031
4 C -2.088314 2.094245 -1.250369 0.000831 0.002189 0.000892
5 C 0.810981 1.961418 -1.413716 -0.000008 -0.000024 0.000004
6 C 2.118419 -0.190781 0.057871 0.000029 0.000012 0.000024
7 H 1.721610 0.038397 2.068163 -0.000005 -0.000003 -0.000013
8 C 1.034168 -2.779132 -0.696319 -0.000230 -0.000006 0.000070
9 O -1.071527 -3.466602 -0.109021 0.000089 0.000063 -0.000025
10 O 2.568626 -4.202257 -2.073984 0.000034 -0.000050 -0.000044
11 N 4.852132 -0.175333 -0.457714 -0.000007 0.000004 0.000023
12 H -2.854880 -1.231508 1.766625 -0.000019 0.000029 -0.000011
13 H -2.706745 3.760954 -2.281754 0.000130 0.000187 0.000115
14 H -2.936277 0.430985 -2.134459 -0.000925 -0.002332 -0.000975
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 4461.1 date: Mon Apr 18 02:56:42 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14697E-06
Largest S eigenvalue : 6.14697E-06
Time after variat. SCF: 4414.6
Time prior to 1st pass: 4414.6
Resetting Diis
Total DFT energy = -551.835177877999
One electron energy = -1880.984879358180
Coulomb energy = 832.354649829764
Exchange-Corr. energy = -71.874945320264
Nuclear repulsion energy = 568.669996970681
Numeric. integr. density = 78.000039564561
Total iterative time = 16.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000075 0.000113 -0.000026
2 C -3.046146 2.389983 1.452533 -0.000148 -0.000494 -0.000086
3 O -3.442392 4.419548 2.399770 0.000004 0.000040 -0.000054
4 C -2.088314 2.094245 -1.250369 -0.000476 -0.000858 -0.000989
5 C 0.810981 1.961418 -1.413716 0.000021 0.000033 0.000030
6 C 2.118419 -0.190781 0.057871 0.000012 0.000005 0.000028
7 H 1.721610 0.038397 2.068163 -0.000004 -0.000003 -0.000015
8 C 1.034168 -2.779132 -0.696319 -0.000215 -0.000014 0.000075
9 O -1.071527 -3.466602 -0.109021 0.000105 0.000041 -0.000013
10 O 2.568626 -4.202257 -2.073984 0.000032 -0.000042 -0.000043
11 N 4.852132 -0.175333 -0.457714 -0.000007 0.000006 0.000022
12 H -2.854880 -1.231508 1.766625 -0.000026 0.000042 -0.000028
13 H -2.706745 3.760954 -2.281754 0.000102 0.000133 0.000078
14 H -2.936277 0.440985 -2.124459 0.000462 0.001024 0.001037
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 4490.2 date: Mon Apr 18 02:57:11 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14408E-06
Largest S eigenvalue : 6.14408E-06
Time after variat. SCF: 4443.3
Time prior to 1st pass: 4443.3
Resetting Diis
Total DFT energy = -551.835177624844
One electron energy = -1880.918787888216
Coulomb energy = 832.323918846640
Exchange-Corr. energy = -71.873283936743
Nuclear repulsion energy = 568.632975353474
Numeric. integr. density = 78.000040491076
Total iterative time = 16.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000041 0.000043 -0.000054
2 C -3.046146 2.389983 1.452533 0.000199 0.000098 0.000063
3 O -3.442392 4.419548 2.399770 -0.000106 0.000075 0.000080
4 C -2.088314 2.094245 -1.250369 0.000439 0.000865 0.001026
5 C 0.810981 1.961418 -1.413716 -0.000010 -0.000032 0.000011
6 C 2.118419 -0.190781 0.057871 0.000017 0.000018 0.000028
7 H 1.721610 0.038397 2.068163 -0.000005 -0.000003 -0.000017
8 C 1.034168 -2.779132 -0.696319 -0.000158 -0.000012 0.000048
9 O -1.071527 -3.466602 -0.109021 0.000074 0.000036 -0.000017
10 O 2.568626 -4.202257 -2.073984 0.000013 -0.000035 -0.000025
11 N 4.852132 -0.175333 -0.457714 -0.000008 0.000002 0.000023
12 H -2.854880 -1.231508 1.766625 -0.000023 0.000035 0.000023
13 H -2.706745 3.760954 -2.281754 -0.000056 -0.000125 -0.000080
14 H -2.936277 0.440985 -2.144459 -0.000470 -0.000937 -0.001062
15 H 1.594541 3.734799 -0.708440 0.000000 0.000000 0.000000
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 4519.2 date: Mon Apr 18 02:57:40 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14857E-06
Largest S eigenvalue : 6.14857E-06
Time after variat. SCF: 4472.0
Time prior to 1st pass: 4472.0
Resetting Diis
Total DFT energy = -551.835178168854
One electron energy = -1880.931220440302
Coulomb energy = 832.330063063607
Exchange-Corr. energy = -71.873487574611
Nuclear repulsion energy = 568.639466782452
Numeric. integr. density = 78.000039788327
Total iterative time = 16.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000057 0.000080 -0.000035
2 C -3.046146 2.389983 1.452533 0.000039 -0.000223 -0.000036
3 O -3.442392 4.419548 2.399770 -0.000046 0.000071 0.000017
4 C -2.088314 2.094245 -1.250369 -0.000183 -0.000271 -0.000103
5 C 0.810981 1.961418 -1.413716 -0.000809 -0.000813 -0.000296
6 C 2.118419 -0.190781 0.057871 0.000033 0.000157 0.000059
7 H 1.721610 0.038397 2.068163 -0.000000 -0.000011 -0.000013
8 C 1.034168 -2.779132 -0.696319 -0.000216 -0.000009 0.000045
9 O -1.071527 -3.466602 -0.109021 0.000102 0.000041 -0.000013
10 O 2.568626 -4.202257 -2.073984 0.000025 -0.000034 -0.000026
11 N 4.852132 -0.175333 -0.457714 0.000012 0.000011 0.000021
12 H -2.854880 -1.231508 1.766625 -0.000027 0.000042 -0.000006
13 H -2.706745 3.760954 -2.281754 0.000038 0.000001 0.000000
14 H -2.936277 0.440985 -2.134459 -0.000071 0.000050 0.000002
15 H 1.604541 3.734799 -0.708440 0.000960 0.000860 0.000368
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 4548.3 date: Mon Apr 18 02:58:09 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14256E-06
Largest S eigenvalue : 6.14256E-06
Time after variat. SCF: 4500.7
Time prior to 1st pass: 4500.7
Resetting Diis
Total DFT energy = -551.835178338042
One electron energy = -1880.972468948227
Coulomb energy = 832.348528130816
Exchange-Corr. energy = -71.874741028442
Nuclear repulsion energy = 568.663503507811
Numeric. integr. density = 78.000040295915
Total iterative time = 16.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000058 0.000075 -0.000047
2 C -3.046146 2.389983 1.452533 0.000012 -0.000166 0.000014
3 O -3.442392 4.419548 2.399770 -0.000055 0.000043 0.000008
4 C -2.088314 2.094245 -1.250369 0.000154 0.000289 0.000135
5 C 0.810981 1.961418 -1.413716 0.000814 0.000821 0.000340
6 C 2.118419 -0.190781 0.057871 -0.000006 -0.000135 -0.000003
7 H 1.721610 0.038397 2.068163 -0.000009 0.000006 -0.000019
8 C 1.034168 -2.779132 -0.696319 -0.000163 -0.000016 0.000080
9 O -1.071527 -3.466602 -0.109021 0.000079 0.000038 -0.000018
10 O 2.568626 -4.202257 -2.073984 0.000022 -0.000045 -0.000044
11 N 4.852132 -0.175333 -0.457714 -0.000027 -0.000002 0.000023
12 H -2.854880 -1.231508 1.766625 -0.000022 0.000034 -0.000000
13 H -2.706745 3.760954 -2.281754 0.000008 0.000005 -0.000002
14 H -2.936277 0.440985 -2.134459 0.000058 0.000028 -0.000022
15 H 1.584541 3.734799 -0.708440 -0.000941 -0.000873 -0.000405
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 4577.3 date: Mon Apr 18 02:58:38 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14413E-06
Largest S eigenvalue : 6.14413E-06
Time after variat. SCF: 4529.4
Time prior to 1st pass: 4529.4
Resetting Diis
Total DFT energy = -551.835169684895
One electron energy = -1880.906681970607
Coulomb energy = 832.318584732709
Exchange-Corr. energy = -71.872650839244
Nuclear repulsion energy = 568.625578392247
Numeric. integr. density = 78.000041058357
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000053 0.000069 -0.000033
2 C -3.046146 2.389983 1.452533 0.000020 -0.000170 -0.000009
3 O -3.442392 4.419548 2.399770 -0.000048 0.000052 0.000012
4 C -2.088314 2.094245 -1.250369 -0.000013 0.000030 0.000025
5 C 0.810981 1.961418 -1.413716 -0.000799 -0.002321 -0.000744
6 C 2.118419 -0.190781 0.057871 -0.000058 -0.000257 -0.000034
7 H 1.721610 0.038397 2.068163 -0.000010 0.000009 -0.000015
8 C 1.034168 -2.779132 -0.696319 -0.000164 -0.000009 0.000112
9 O -1.071527 -3.466602 -0.109021 0.000080 0.000039 -0.000020
10 O 2.568626 -4.202257 -2.073984 0.000033 -0.000053 -0.000056
11 N 4.852132 -0.175333 -0.457714 -0.000018 0.000026 0.000027
12 H -2.854880 -1.231508 1.766625 -0.000019 0.000030 -0.000007
13 H -2.706745 3.760954 -2.281754 0.000020 0.000011 0.000000
14 H -2.936277 0.440985 -2.134459 -0.000001 0.000046 -0.000013
15 H 1.594541 3.744799 -0.708440 0.000863 0.002548 0.000790
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 4606.4 date: Mon Apr 18 02:59:07 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14688E-06
Largest S eigenvalue : 6.14688E-06
Time after variat. SCF: 4558.2
Time prior to 1st pass: 4558.2
Resetting Diis
Total DFT energy = -551.835169264593
One electron energy = -1880.997175137652
Coulomb energy = 832.360074399316
Exchange-Corr. energy = -71.875589759846
Nuclear repulsion energy = 568.677521233589
Numeric. integr. density = 78.000038978766
Total iterative time = 16.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000058 0.000072 -0.000041
2 C -3.046146 2.389983 1.452533 0.000028 -0.000184 -0.000009
3 O -3.442392 4.419548 2.399770 -0.000051 0.000050 0.000007
4 C -2.088314 2.094245 -1.250369 -0.000018 -0.000018 0.000003
5 C 0.810981 1.961418 -1.413716 0.000845 0.002386 0.000816
6 C 2.118419 -0.190781 0.057871 0.000091 0.000288 0.000091
7 H 1.721610 0.038397 2.068163 -0.000000 -0.000015 -0.000015
8 C 1.034168 -2.779132 -0.696319 -0.000268 -0.000016 0.000033
9 O -1.071527 -3.466602 -0.109021 0.000119 0.000047 -0.000014
10 O 2.568626 -4.202257 -2.073984 0.000029 -0.000042 -0.000029
11 N 4.852132 -0.175333 -0.457714 0.000004 -0.000017 0.000016
12 H -2.854880 -1.231508 1.766625 -0.000027 0.000040 -0.000000
13 H -2.706745 3.760954 -2.281754 0.000025 -0.000005 -0.000002
14 H -2.936277 0.440985 -2.134459 -0.000014 0.000031 -0.000007
15 H 1.594541 3.724799 -0.708440 -0.000879 -0.002615 -0.000855
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 4635.5 date: Mon Apr 18 02:59:36 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14725E-06
Largest S eigenvalue : 6.14725E-06
Time after variat. SCF: 4587.0
Time prior to 1st pass: 4587.0
Resetting Diis
Total DFT energy = -551.835178958005
One electron energy = -1880.948655220843
Coulomb energy = 832.337922542318
Exchange-Corr. energy = -71.873559233988
Nuclear repulsion energy = 568.649112954508
Numeric. integr. density = 78.000039825045
Total iterative time = 16.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000059 0.000076 -0.000041
2 C -3.046146 2.389983 1.452533 0.000030 -0.000188 -0.000014
3 O -3.442392 4.419548 2.399770 -0.000056 0.000059 0.000018
4 C -2.088314 2.094245 -1.250369 -0.000004 0.000032 0.000023
5 C 0.810981 1.961418 -1.413716 -0.000323 -0.000786 -0.000812
6 C 2.118419 -0.190781 0.057871 0.000063 0.000217 0.000064
7 H 1.721610 0.038397 2.068163 0.000006 -0.000007 -0.000002
8 C 1.034168 -2.779132 -0.696319 -0.000215 -0.000004 0.000034
9 O -1.071527 -3.466602 -0.109021 0.000098 0.000036 -0.000012
10 O 2.568626 -4.202257 -2.073984 0.000022 -0.000027 -0.000016
11 N 4.852132 -0.175333 -0.457714 0.000007 0.000000 0.000023
12 H -2.854880 -1.231508 1.766625 -0.000027 0.000042 -0.000002
13 H -2.706745 3.760954 -2.281754 0.000018 -0.000002 0.000001
14 H -2.936277 0.440985 -2.134459 -0.000002 0.000043 0.000001
15 H 1.594541 3.734799 -0.698440 0.000392 0.000811 0.000843
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 4664.5 date: Mon Apr 18 03:00:05 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14379E-06
Largest S eigenvalue : 6.14379E-06
Time after variat. SCF: 4615.7
Time prior to 1st pass: 4615.7
Resetting Diis
Total DFT energy = -551.835178687097
One electron energy = -1880.954952914547
Coulomb energy = 832.340632337999
Exchange-Corr. energy = -71.874667771352
Nuclear repulsion energy = 568.653809660804
Numeric. integr. density = 78.000040236465
Total iterative time = 16.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000057 0.000084 -0.000043
2 C -3.046146 2.389983 1.452533 0.000022 -0.000216 -0.000009
3 O -3.442392 4.419548 2.399770 -0.000046 0.000059 0.000010
4 C -2.088314 2.094245 -1.250369 -0.000028 -0.000015 0.000010
5 C 0.810981 1.961418 -1.413716 0.000337 0.000790 0.000846
6 C 2.118419 -0.190781 0.057871 -0.000038 -0.000195 -0.000009
7 H 1.721610 0.038397 2.068163 -0.000015 0.000002 -0.000031
8 C 1.034168 -2.779132 -0.696319 -0.000144 -0.000022 0.000084
9 O -1.071527 -3.466602 -0.109021 0.000077 0.000040 -0.000018
10 O 2.568626 -4.202257 -2.073984 0.000020 -0.000046 -0.000049
11 N 4.852132 -0.175333 -0.457714 -0.000022 0.000008 0.000023
12 H -2.854880 -1.231508 1.766625 -0.000022 0.000036 -0.000004
13 H -2.706745 3.760954 -2.281754 0.000028 0.000009 -0.000003
14 H -2.936277 0.440985 -2.134459 -0.000011 0.000034 -0.000019
15 H 1.594541 3.734799 -0.718440 -0.000379 -0.000822 -0.000872
16 H 1.345908 1.808920 -3.402626 0.000000 0.000000 0.000000
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 4693.6 date: Mon Apr 18 03:00:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14947E-06
Largest S eigenvalue : 6.14947E-06
Time after variat. SCF: 4644.4
Time prior to 1st pass: 4644.4
Resetting Diis
Total DFT energy = -551.835179606296
One electron energy = -1880.939033525198
Coulomb energy = 832.333082319118
Exchange-Corr. energy = -71.873661682877
Nuclear repulsion energy = 568.644433282661
Numeric. integr. density = 78.000040435307
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000065 0.000065 -0.000023
2 C -3.046146 2.389983 1.452533 -0.000032 -0.000204 -0.000071
3 O -3.442392 4.419548 2.399770 -0.000044 0.000075 0.000037
4 C -2.088314 2.094245 -1.250369 -0.000151 0.000040 0.000350
5 C 0.810981 1.961418 -1.413716 -0.000622 0.000042 0.000629
6 C 2.118419 -0.190781 0.057871 0.000028 0.000013 -0.000116
7 H 1.721610 0.038397 2.068163 -0.000017 0.000020 -0.000028
8 C 1.034168 -2.779132 -0.696319 -0.000179 -0.000026 0.000064
9 O -1.071527 -3.466602 -0.109021 0.000093 0.000038 -0.000018
10 O 2.568626 -4.202257 -2.073984 0.000018 -0.000034 -0.000033
11 N 4.852132 -0.175333 -0.457714 0.000008 -0.000000 0.000023
12 H -2.854880 -1.231508 1.766625 -0.000029 0.000046 -0.000000
13 H -2.706745 3.760954 -2.281754 0.000037 0.000004 -0.000002
14 H -2.936277 0.440985 -2.134459 0.000011 0.000035 -0.000011
15 H 1.594541 3.734799 -0.708440 0.000040 -0.000005 -0.000137
16 H 1.355908 1.808920 -3.402626 0.000719 -0.000104 -0.000648
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 4722.7 date: Mon Apr 18 03:01:04 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14155E-06
Largest S eigenvalue : 6.14155E-06
Time after variat. SCF: 4673.1
Time prior to 1st pass: 4673.1
Resetting Diis
Total DFT energy = -551.835179420932
One electron energy = -1880.964610027405
Coulomb energy = 832.345487398802
Exchange-Corr. energy = -71.874565021724
Nuclear repulsion energy = 568.658508229395
Numeric. integr. density = 78.000039668641
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000050 0.000097 -0.000061
2 C -3.046146 2.389983 1.452533 0.000085 -0.000205 0.000047
3 O -3.442392 4.419548 2.399770 -0.000059 0.000046 -0.000008
4 C -2.088314 2.094245 -1.250369 0.000120 -0.000023 -0.000318
5 C 0.810981 1.961418 -1.413716 0.000625 -0.000043 -0.000586
6 C 2.118419 -0.190781 0.057871 -0.000002 0.000009 0.000173
7 H 1.721610 0.038397 2.068163 0.000008 -0.000026 -0.000006
8 C 1.034168 -2.779132 -0.696319 -0.000172 -0.000000 0.000049
9 O -1.071527 -3.466602 -0.109021 0.000080 0.000037 -0.000011
10 O 2.568626 -4.202257 -2.073984 0.000021 -0.000037 -0.000030
11 N 4.852132 -0.175333 -0.457714 -0.000023 0.000007 0.000023
12 H -2.854880 -1.231508 1.766625 -0.000021 0.000033 -0.000005
13 H -2.706745 3.760954 -2.281754 0.000006 0.000004 -0.000000
14 H -2.936277 0.440985 -2.134459 -0.000024 0.000042 -0.000009
15 H 1.594541 3.734799 -0.708440 -0.000021 0.000001 0.000104
16 H 1.335908 1.808920 -3.402626 -0.000723 0.000062 0.000649
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 4751.8 date: Mon Apr 18 03:01:33 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.13409E-06
Largest S eigenvalue : 6.13409E-06
Time after variat. SCF: 4701.8
Time prior to 1st pass: 4701.8
Resetting Diis
Total DFT energy = -551.835180763137
One electron energy = -1880.939982057562
Coulomb energy = 832.333988463578
Exchange-Corr. energy = -71.874219564922
Nuclear repulsion energy = 568.645032395770
Numeric. integr. density = 78.000039396154
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000060 0.000090 -0.000050
2 C -3.046146 2.389983 1.452533 0.000028 -0.000218 -0.000009
3 O -3.442392 4.419548 2.399770 -0.000051 0.000069 0.000019
4 C -2.088314 2.094245 -1.250369 -0.000023 0.000004 0.000012
5 C 0.810981 1.961418 -1.413716 0.000058 -0.000528 -0.000193
6 C 2.118419 -0.190781 0.057871 -0.000045 0.000000 0.000301
7 H 1.721610 0.038397 2.068163 0.000023 -0.000036 0.000005
8 C 1.034168 -2.779132 -0.696319 -0.000163 0.000015 0.000068
9 O -1.071527 -3.466602 -0.109021 0.000078 0.000030 -0.000017
10 O 2.568626 -4.202257 -2.073984 0.000017 -0.000032 -0.000031
11 N 4.852132 -0.175333 -0.457714 -0.000023 0.000012 0.000011
12 H -2.854880 -1.231508 1.766625 -0.000024 0.000041 -0.000001
13 H -2.706745 3.760954 -2.281754 0.000021 0.000007 -0.000006
14 H -2.936277 0.440985 -2.134459 -0.000004 0.000043 -0.000003
15 H 1.594541 3.734799 -0.708440 0.000086 -0.000016 -0.000287
16 H 1.345908 1.818920 -3.402626 -0.000083 0.000521 0.000198
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 4780.8 date: Mon Apr 18 03:02:02 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15698E-06
Largest S eigenvalue : 6.15698E-06
Time after variat. SCF: 4730.6
Time prior to 1st pass: 4730.6
Resetting Diis
Total DFT energy = -551.835180226047
One electron energy = -1880.963631244402
Coulomb energy = 832.344566372569
Exchange-Corr. energy = -71.874005236595
Nuclear repulsion energy = 568.657889882381
Numeric. integr. density = 78.000040674744
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000058 0.000082 -0.000039
2 C -3.046146 2.389983 1.452533 0.000025 -0.000215 -0.000017
3 O -3.442392 4.419548 2.399770 -0.000053 0.000059 0.000015
4 C -2.088314 2.094245 -1.250369 -0.000009 0.000015 0.000024
5 C 0.810981 1.961418 -1.413716 -0.000049 0.000529 0.000245
6 C 2.118419 -0.190781 0.057871 0.000064 0.000020 -0.000247
7 H 1.721610 0.038397 2.068163 -0.000032 0.000030 -0.000040
8 C 1.034168 -2.779132 -0.696319 -0.000155 -0.000040 0.000033
9 O -1.071527 -3.466602 -0.109021 0.000083 0.000040 -0.000010
10 O 2.568626 -4.202257 -2.073984 0.000013 -0.000030 -0.000023
11 N 4.852132 -0.175333 -0.457714 0.000009 -0.000005 0.000036
12 H -2.854880 -1.231508 1.766625 -0.000029 0.000042 -0.000003
13 H -2.706745 3.760954 -2.281754 0.000023 0.000001 0.000004
14 H -2.936277 0.440985 -2.134459 -0.000009 0.000034 -0.000016
15 H 1.594541 3.734799 -0.708440 -0.000069 0.000011 0.000252
16 H 1.345908 1.798920 -3.402626 0.000078 -0.000566 -0.000204
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 4809.9 date: Mon Apr 18 03:02:31 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14653E-06
Largest S eigenvalue : 6.14653E-06
Time after variat. SCF: 4759.3
Time prior to 1st pass: 4759.3
Resetting Diis
Total DFT energy = -551.835166571286
One electron energy = -1880.999555795921
Coulomb energy = 832.361219691426
Exchange-Corr. energy = -71.875737271980
Nuclear repulsion energy = 568.678906805188
Numeric. integr. density = 78.000040193177
Total iterative time = 16.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000057 0.000069 -0.000036
2 C -3.046146 2.389983 1.452533 0.000024 -0.000180 -0.000001
3 O -3.442392 4.419548 2.399770 -0.000049 0.000054 0.000011
4 C -2.088314 2.094245 -1.250369 -0.000008 0.000003 0.000011
5 C 0.810981 1.961418 -1.413716 0.000626 -0.000222 -0.002851
6 C 2.118419 -0.190781 0.057871 0.000047 0.000025 -0.000155
7 H 1.721610 0.038397 2.068163 -0.000020 0.000026 -0.000018
8 C 1.034168 -2.779132 -0.696319 -0.000219 -0.000024 0.000067
9 O -1.071527 -3.466602 -0.109021 0.000103 0.000050 -0.000016
10 O 2.568626 -4.202257 -2.073984 0.000027 -0.000042 -0.000034
11 N 4.852132 -0.175333 -0.457714 -0.000002 0.000001 0.000037
12 H -2.854880 -1.231508 1.766625 -0.000024 0.000033 -0.000004
13 H -2.706745 3.760954 -2.281754 0.000025 0.000002 0.000003
14 H -2.936277 0.440985 -2.134459 -0.000004 0.000042 -0.000004
15 H 1.594541 3.734799 -0.708440 0.000033 -0.000016 -0.000126
16 H 1.345908 1.808920 -3.392626 -0.000674 0.000186 0.003135
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 4839.0 date: Mon Apr 18 03:03:00 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14444E-06
Largest S eigenvalue : 6.14444E-06
Time after variat. SCF: 4788.0
Time prior to 1st pass: 4788.0
Resetting Diis
Total DFT energy = -551.835167023452
One electron energy = -1880.904332027731
Coulomb energy = 832.317450424379
Exchange-Corr. energy = -71.872507359841
Nuclear repulsion energy = 568.624221939742
Numeric. integr. density = 78.000039887380
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000053 0.000067 -0.000036
2 C -3.046146 2.389983 1.452533 0.000023 -0.000166 -0.000018
3 O -3.442392 4.419548 2.399770 -0.000050 0.000047 0.000008
4 C -2.088314 2.094245 -1.250369 -0.000022 0.000011 0.000018
5 C 0.810981 1.961418 -1.413716 -0.000584 0.000218 0.002799
6 C 2.118419 -0.190781 0.057871 -0.000011 0.000003 0.000211
7 H 1.721610 0.038397 2.068163 0.000010 -0.000032 -0.000011
8 C 1.034168 -2.779132 -0.696319 -0.000222 -0.000002 0.000082
9 O -1.071527 -3.466602 -0.109021 0.000099 0.000037 -0.000020
10 O 2.568626 -4.202257 -2.073984 0.000038 -0.000055 -0.000053
11 N 4.852132 -0.175333 -0.457714 -0.000012 0.000007 0.000006
12 H -2.854880 -1.231508 1.766625 -0.000021 0.000035 -0.000004
13 H -2.706745 3.760954 -2.281754 0.000019 0.000005 -0.000004
14 H -2.936277 0.440985 -2.134459 -0.000009 0.000035 -0.000016
15 H 1.594541 3.734799 -0.708440 -0.000015 0.000010 0.000091
16 H 1.345908 1.808920 -3.412626 0.000636 -0.000220 -0.003043
17 H 4.155540 -3.232531 -2.183252 0.000000 0.000000 0.000000
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 4868.1 date: Mon Apr 18 03:03:29 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14451E-06
Largest S eigenvalue : 6.14451E-06
Time after variat. SCF: 4816.7
Time prior to 1st pass: 4816.7
Resetting Diis
Total DFT energy = -551.835166097291
One electron energy = -1880.899367231465
Coulomb energy = 832.315080145171
Exchange-Corr. energy = -71.872206210583
Nuclear repulsion energy = 568.621327199585
Numeric. integr. density = 78.000039352579
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000061 0.000080 -0.000048
2 C -3.046146 2.389983 1.452533 0.000027 -0.000213 -0.000014
3 O -3.442392 4.419548 2.399770 -0.000052 0.000060 0.000015
4 C -2.088314 2.094245 -1.250369 -0.000018 0.000011 0.000018
5 C 0.810981 1.961418 -1.413716 -0.000011 -0.000004 0.000020
6 C 2.118419 -0.190781 0.057871 0.000060 0.000028 0.000027
7 H 1.721610 0.038397 2.068163 -0.000025 -0.000013 -0.000018
8 C 1.034168 -2.779132 -0.696319 -0.000679 -0.000042 0.000234
9 O -1.071527 -3.466602 -0.109021 0.000147 0.000042 -0.000010
10 O 2.568626 -4.202257 -2.073984 -0.002881 -0.001489 0.000246
11 N 4.852132 -0.175333 -0.457714 -0.000046 0.000073 0.000038
12 H -2.854880 -1.231508 1.766625 -0.000032 0.000051 0.000005
13 H -2.706745 3.760954 -2.281754 0.000022 0.000003 -0.000002
14 H -2.936277 0.440985 -2.134459 -0.000009 0.000040 -0.000010
15 H 1.594541 3.734799 -0.708440 0.000013 -0.000009 -0.000015
16 H 1.345908 1.808920 -3.402626 -0.000003 -0.000018 0.000002
17 H 4.165540 -3.232531 -2.183252 0.003435 0.001426 -0.000482
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 4908.4 date: Mon Apr 18 03:04:09 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14649E-06
Largest S eigenvalue : 6.14649E-06
Time after variat. SCF: 4856.6
Time prior to 1st pass: 4856.6
Resetting Diis
Total DFT energy = -551.835166606556
One electron energy = -1881.004005694203
Coulomb energy = 832.363361119359
Exchange-Corr. energy = -71.876349354426
Nuclear repulsion energy = 568.681827322714
Numeric. integr. density = 78.000040631431
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000059 0.000096 -0.000044
2 C -3.046146 2.389983 1.452533 0.000027 -0.000227 -0.000012
3 O -3.442392 4.419548 2.399770 -0.000053 0.000070 0.000019
4 C -2.088314 2.094245 -1.250369 -0.000014 0.000007 0.000019
5 C 0.810981 1.961418 -1.413716 0.000023 0.000001 0.000021
6 C 2.118419 -0.190781 0.057871 -0.000045 -0.000008 0.000028
7 H 1.721610 0.038397 2.068163 0.000016 0.000007 -0.000018
8 C 1.034168 -2.779132 -0.696319 0.000376 0.000018 -0.000139
9 O -1.071527 -3.466602 -0.109021 0.000014 0.000027 -0.000017
10 O 2.568626 -4.202257 -2.073984 0.002996 0.001501 -0.000307
11 N 4.852132 -0.175333 -0.457714 0.000029 -0.000064 0.000009
12 H -2.854880 -1.231508 1.766625 -0.000022 0.000033 -0.000009
13 H -2.706745 3.760954 -2.281754 0.000025 0.000003 -0.000001
14 H -2.936277 0.440985 -2.134459 -0.000003 0.000038 -0.000008
15 H 1.594541 3.734799 -0.708440 0.000005 0.000005 -0.000020
16 H 1.345908 1.808920 -3.402626 -0.000006 -0.000024 0.000004
17 H 4.145540 -3.232531 -2.183252 -0.003444 -0.001481 0.000485
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 4948.8 date: Mon Apr 18 03:04:50 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14650E-06
Largest S eigenvalue : 6.14650E-06
Time after variat. SCF: 4896.6
Time prior to 1st pass: 4896.6
Resetting Diis
Total DFT energy = -551.835177050792
One electron energy = -1880.952959053616
Coulomb energy = 832.339750999102
Exchange-Corr. energy = -71.873282285296
Nuclear repulsion energy = 568.651313289018
Numeric. integr. density = 78.000041109810
Total iterative time = 28.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000060 0.000069 -0.000045
2 C -3.046146 2.389983 1.452533 0.000031 -0.000209 -0.000025
3 O -3.442392 4.419548 2.399770 -0.000054 0.000060 0.000019
4 C -2.088314 2.094245 -1.250369 -0.000017 0.000013 0.000021
5 C 0.810981 1.961418 -1.413716 -0.000006 -0.000009 0.000017
6 C 2.118419 -0.190781 0.057871 0.000110 -0.000048 -0.000028
7 H 1.721610 0.038397 2.068163 -0.000017 -0.000003 -0.000013
8 C 1.034168 -2.779132 -0.696319 -0.000047 0.000254 0.000149
9 O -1.071527 -3.466602 -0.109021 0.000191 -0.000013 -0.000119
10 O 2.568626 -4.202257 -2.073984 -0.001732 -0.001536 0.000002
11 N 4.852132 -0.175333 -0.457714 0.000030 0.000051 0.000084
12 H -2.854880 -1.231508 1.766625 -0.000035 0.000062 0.000008
13 H -2.706745 3.760954 -2.281754 0.000022 0.000001 -0.000001
14 H -2.936277 0.440985 -2.134459 -0.000009 0.000040 -0.000010
15 H 1.594541 3.734799 -0.708440 0.000011 -0.000008 -0.000015
16 H 1.345908 1.808920 -3.402626 -0.000002 -0.000022 0.000007
17 H 4.155540 -3.222531 -2.183252 0.001475 0.001280 -0.000069
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 4989.2 date: Mon Apr 18 03:05:30 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14444E-06
Largest S eigenvalue : 6.14444E-06
Time after variat. SCF: 4936.5
Time prior to 1st pass: 4936.5
Resetting Diis
Total DFT energy = -551.835175875110
One electron energy = -1880.951431222157
Coulomb energy = 832.339284959006
Exchange-Corr. energy = -71.874699489168
Nuclear repulsion energy = 568.651669877210
Numeric. integr. density = 78.000038906689
Total iterative time = 16.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000055 0.000095 -0.000037
2 C -3.046146 2.389983 1.452533 0.000021 -0.000199 0.000001
3 O -3.442392 4.419548 2.399770 -0.000050 0.000061 0.000010
4 C -2.088314 2.094245 -1.250369 -0.000015 0.000006 0.000015
5 C 0.810981 1.961418 -1.413716 0.000017 0.000006 0.000018
6 C 2.118419 -0.190781 0.057871 -0.000088 0.000069 0.000073
7 H 1.721610 0.038397 2.068163 0.000006 -0.000002 -0.000013
8 C 1.034168 -2.779132 -0.696319 -0.000238 -0.000293 -0.000067
9 O -1.071527 -3.466602 -0.109021 -0.000041 0.000079 0.000094
10 O 2.568626 -4.202257 -2.073984 0.001771 0.001484 -0.000043
11 N 4.852132 -0.175333 -0.457714 -0.000048 -0.000037 -0.000036
12 H -2.854880 -1.231508 1.766625 -0.000016 0.000014 -0.000014
13 H -2.706745 3.760954 -2.281754 0.000025 0.000004 -0.000001
14 H -2.936277 0.440985 -2.134459 -0.000005 0.000035 -0.000010
15 H 1.594541 3.734799 -0.708440 0.000007 0.000005 -0.000019
16 H 1.345908 1.808920 -3.402626 -0.000006 -0.000020 0.000001
17 H 4.155540 -3.242531 -2.183252 -0.001422 -0.001260 0.000062
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 5018.2 date: Mon Apr 18 03:05:59 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14285E-06
Largest S eigenvalue : 6.14285E-06
Time after variat. SCF: 4965.2
Time prior to 1st pass: 4965.2
Resetting Diis
Total DFT energy = -551.835181183285
One electron energy = -1880.968915807573
Coulomb energy = 832.346007495729
Exchange-Corr. energy = -71.874272331721
Nuclear repulsion energy = 568.661999460279
Numeric. integr. density = 78.000039933992
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000057 0.000076 -0.000043
2 C -3.046146 2.389983 1.452533 0.000028 -0.000199 -0.000014
3 O -3.442392 4.419548 2.399770 -0.000052 0.000058 0.000014
4 C -2.088314 2.094245 -1.250369 -0.000016 0.000009 0.000014
5 C 0.810981 1.961418 -1.413716 0.000008 0.000004 0.000029
6 C 2.118419 -0.190781 0.057871 0.000048 -0.000010 -0.000014
7 H 1.721610 0.038397 2.068163 -0.000008 -0.000007 -0.000012
8 C 1.034168 -2.779132 -0.696319 0.000084 0.000158 0.000017
9 O -1.071527 -3.466602 -0.109021 0.000143 -0.000033 -0.000007
10 O 2.568626 -4.202257 -2.073984 0.000146 -0.000124 -0.000352
11 N 4.852132 -0.175333 -0.457714 -0.000004 0.000076 -0.000052
12 H -2.854880 -1.231508 1.766625 -0.000026 0.000043 0.000004
13 H -2.706745 3.760954 -2.281754 0.000021 0.000003 -0.000000
14 H -2.936277 0.440985 -2.134459 -0.000008 0.000039 -0.000009
15 H 1.594541 3.734799 -0.708440 0.000008 -0.000004 -0.000020
16 H 1.345908 1.808920 -3.402626 -0.000005 -0.000019 0.000002
17 H 4.155540 -3.232531 -2.173252 -0.000424 -0.000048 0.000432
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 5047.3 date: Mon Apr 18 03:06:28 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14808E-06
Largest S eigenvalue : 6.14808E-06
Time after variat. SCF: 4993.9
Time prior to 1st pass: 4993.9
Resetting Diis
Total DFT energy = -551.835180744063
One electron energy = -1880.934634646490
Coulomb energy = 832.332562042062
Exchange-Corr. energy = -71.873963522317
Nuclear repulsion energy = 568.640855382683
Numeric. integr. density = 78.000040109403
Total iterative time = 16.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000060 0.000089 -0.000043
2 C -3.046146 2.389983 1.452533 0.000024 -0.000217 -0.000010
3 O -3.442392 4.419548 2.399770 -0.000052 0.000065 0.000016
4 C -2.088314 2.094245 -1.250369 -0.000016 0.000008 0.000021
5 C 0.810981 1.961418 -1.413716 0.000004 -0.000006 0.000013
6 C 2.118419 -0.190781 0.057871 -0.000024 0.000031 0.000068
7 H 1.721610 0.038397 2.068163 -0.000002 0.000001 -0.000023
8 C 1.034168 -2.779132 -0.696319 -0.000421 -0.000185 0.000093
9 O -1.071527 -3.466602 -0.109021 0.000026 0.000106 -0.000022
10 O 2.568626 -4.202257 -2.073984 -0.000129 0.000048 0.000297
11 N 4.852132 -0.175333 -0.457714 -0.000011 -0.000069 0.000097
12 H -2.854880 -1.231508 1.766625 -0.000025 0.000036 -0.000009
13 H -2.706745 3.760954 -2.281754 0.000023 0.000006 -0.000002
14 H -2.936277 0.440985 -2.134459 -0.000005 0.000038 -0.000009
15 H 1.594541 3.734799 -0.708440 0.000010 0.000001 -0.000014
16 H 1.345908 1.808920 -3.402626 -0.000003 -0.000023 0.000002
17 H 4.155540 -3.232531 -2.193252 0.000529 0.000079 -0.000444
18 H 5.880869 -0.490460 1.121958 0.000000 0.000000 0.000000
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 5076.3 date: Mon Apr 18 03:06:57 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14774E-06
Largest S eigenvalue : 6.14774E-06
Time after variat. SCF: 5022.7
Time prior to 1st pass: 5022.7
Resetting Diis
Total DFT energy = -551.835173496064
One electron energy = -1880.912331948470
Coulomb energy = 832.322849007927
Exchange-Corr. energy = -71.873367748884
Nuclear repulsion energy = 568.627677193362
Numeric. integr. density = 78.000040450770
Total iterative time = 16.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000059 0.000073 -0.000038
2 C -3.046146 2.389983 1.452533 0.000026 -0.000187 -0.000018
3 O -3.442392 4.419548 2.399770 -0.000050 0.000055 0.000014
4 C -2.088314 2.094245 -1.250369 -0.000018 0.000021 0.000009
5 C 0.810981 1.961418 -1.413716 -0.000055 -0.000017 0.000042
6 C 2.118419 -0.190781 0.057871 -0.000167 0.000074 -0.000276
7 H 1.721610 0.038397 2.068163 0.000018 0.000001 -0.000014
8 C 1.034168 -2.779132 -0.696319 -0.000234 -0.000001 0.000067
9 O -1.071527 -3.466602 -0.109021 0.000097 0.000034 -0.000013
10 O 2.568626 -4.202257 -2.073984 0.000035 -0.000041 -0.000044
11 N 4.852132 -0.175333 -0.457714 -0.001550 0.000230 -0.001527
12 H -2.854880 -1.231508 1.766625 -0.000025 0.000038 -0.000004
13 H -2.706745 3.760954 -2.281754 0.000017 0.000004 -0.000000
14 H -2.936277 0.440985 -2.134459 -0.000004 0.000039 -0.000009
15 H 1.594541 3.734799 -0.708440 0.000011 0.000000 -0.000016
16 H 1.345908 1.808920 -3.402626 -0.000001 -0.000025 -0.000002
17 H 4.155540 -3.232531 -2.183252 0.000048 0.000001 -0.000003
18 H 5.890869 -0.490460 1.121958 0.001714 -0.000273 0.001735
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 5105.4 date: Mon Apr 18 03:07:26 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14316E-06
Largest S eigenvalue : 6.14316E-06
Time after variat. SCF: 5051.5
Time prior to 1st pass: 5051.5
Resetting Diis
Total DFT energy = -551.835173791651
One electron energy = -1880.991448923239
Coulomb energy = 832.355803657513
Exchange-Corr. energy = -71.874866869147
Nuclear repulsion energy = 568.675338343222
Numeric. integr. density = 78.000039579100
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000054 0.000075 -0.000041
2 C -3.046146 2.389983 1.452533 0.000022 -0.000186 -0.000001
3 O -3.442392 4.419548 2.399770 -0.000052 0.000055 0.000009
4 C -2.088314 2.094245 -1.250369 -0.000015 -0.000006 0.000023
5 C 0.810981 1.961418 -1.413716 0.000066 0.000018 -0.000001
6 C 2.118419 -0.190781 0.057871 0.000205 -0.000050 0.000334
7 H 1.721610 0.038397 2.068163 -0.000029 -0.000007 -0.000017
8 C 1.034168 -2.779132 -0.696319 -0.000168 -0.000025 0.000066
9 O -1.071527 -3.466602 -0.109021 0.000091 0.000047 -0.000019
10 O 2.568626 -4.202257 -2.073984 0.000019 -0.000045 -0.000032
11 N 4.852132 -0.175333 -0.457714 0.001538 -0.000226 0.001606
12 H -2.854880 -1.231508 1.766625 -0.000022 0.000036 -0.000002
13 H -2.706745 3.760954 -2.281754 0.000028 0.000003 -0.000002
14 H -2.936277 0.440985 -2.134459 -0.000008 0.000038 -0.000011
15 H 1.594541 3.734799 -0.708440 0.000008 -0.000003 -0.000018
16 H 1.345908 1.808920 -3.402626 -0.000006 -0.000018 0.000003
17 H 4.155540 -3.232531 -2.183252 0.000053 0.000022 -0.000009
18 H 5.870869 -0.490460 1.121958 -0.001715 0.000266 -0.001772
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 5134.5 date: Mon Apr 18 03:07:55 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14519E-06
Largest S eigenvalue : 6.14519E-06
Time after variat. SCF: 5080.3
Time prior to 1st pass: 5080.3
Resetting Diis
Total DFT energy = -551.835180739325
One electron energy = -1880.954705993033
Coulomb energy = 832.339448863745
Exchange-Corr. energy = -71.874313282341
Nuclear repulsion energy = 568.654389672304
Numeric. integr. density = 78.000040288396
Total iterative time = 16.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000057 0.000081 -0.000044
2 C -3.046146 2.389983 1.452533 0.000026 -0.000205 -0.000007
3 O -3.442392 4.419548 2.399770 -0.000053 0.000060 0.000013
4 C -2.088314 2.094245 -1.250369 -0.000013 0.000005 0.000020
5 C 0.810981 1.961418 -1.413716 0.000035 -0.000002 0.000020
6 C 2.118419 -0.190781 0.057871 0.000043 -0.000024 0.000019
7 H 1.721610 0.038397 2.068163 -0.000018 0.000005 -0.000012
8 C 1.034168 -2.779132 -0.696319 -0.000192 -0.000005 0.000050
9 O -1.071527 -3.466602 -0.109021 0.000083 0.000029 -0.000013
10 O 2.568626 -4.202257 -2.073984 0.000014 -0.000061 -0.000019
11 N 4.852132 -0.175333 -0.457714 0.000039 -0.000394 0.000473
12 H -2.854880 -1.231508 1.766625 -0.000025 0.000041 -0.000002
13 H -2.706745 3.760954 -2.281754 0.000024 0.000004 -0.000001
14 H -2.936277 0.440985 -2.134459 -0.000006 0.000039 -0.000009
15 H 1.594541 3.734799 -0.708440 0.000009 0.000001 -0.000016
16 H 1.345908 1.808920 -3.402626 -0.000005 -0.000021 -0.000001
17 H 4.155540 -3.232531 -2.183252 0.000035 0.000041 -0.000032
18 H 5.880869 -0.480460 1.121958 -0.000263 0.000475 -0.000739
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 5163.5 date: Mon Apr 18 03:08:24 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14576E-06
Largest S eigenvalue : 6.14576E-06
Time after variat. SCF: 5109.2
Time prior to 1st pass: 5109.2
Resetting Diis
Total DFT energy = -551.835180628888
One electron energy = -1880.948881861413
Coulomb energy = 832.339118036557
Exchange-Corr. energy = -71.873916381353
Nuclear repulsion energy = 568.648499577321
Numeric. integr. density = 78.000039776097
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000060 0.000083 -0.000042
2 C -3.046146 2.389983 1.452533 0.000026 -0.000207 -0.000017
3 O -3.442392 4.419548 2.399770 -0.000051 0.000062 0.000017
4 C -2.088314 2.094245 -1.250369 -0.000018 0.000012 0.000016
5 C 0.810981 1.961418 -1.413716 -0.000023 0.000001 0.000020
6 C 2.118419 -0.190781 0.057871 -0.000020 0.000045 0.000036
7 H 1.721610 0.038397 2.068163 0.000009 -0.000012 -0.000021
8 C 1.034168 -2.779132 -0.696319 -0.000154 -0.000022 0.000062
9 O -1.071527 -3.466602 -0.109021 0.000088 0.000046 -0.000016
10 O 2.568626 -4.202257 -2.073984 0.000024 -0.000009 -0.000042
11 N 4.852132 -0.175333 -0.457714 -0.000063 0.000411 -0.000441
12 H -2.854880 -1.231508 1.766625 -0.000026 0.000038 -0.000003
13 H -2.706745 3.760954 -2.281754 0.000021 0.000004 -0.000001
14 H -2.936277 0.440985 -2.134459 -0.000007 0.000039 -0.000009
15 H 1.594541 3.734799 -0.708440 0.000009 -0.000005 -0.000018
16 H 1.345908 1.808920 -3.402626 -0.000003 -0.000021 0.000005
17 H 4.155540 -3.232531 -2.183252 0.000057 -0.000021 0.000022
18 H 5.880869 -0.500460 1.121958 0.000273 -0.000495 0.000747
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 5192.6 date: Mon Apr 18 03:08:53 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14452E-06
Largest S eigenvalue : 6.14452E-06
Time after variat. SCF: 5138.0
Time prior to 1st pass: 5138.0
Resetting Diis
Total DFT energy = -551.835167632389
One electron energy = -1880.913467011466
Coulomb energy = 832.319982393055
Exchange-Corr. energy = -71.872393036797
Nuclear repulsion energy = 568.630710022819
Numeric. integr. density = 78.000039954720
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000060 0.000088 -0.000047
2 C -3.046146 2.389983 1.452533 0.000024 -0.000220 -0.000010
3 O -3.442392 4.419548 2.399770 -0.000053 0.000065 0.000016
4 C -2.088314 2.094245 -1.250369 -0.000011 0.000004 0.000026
5 C 0.810981 1.961418 -1.413716 0.000025 0.000003 0.000015
6 C 2.118419 -0.190781 0.057871 0.000127 -0.000047 0.000100
7 H 1.721610 0.038397 2.068163 0.000005 -0.000006 0.000002
8 C 1.034168 -2.779132 -0.696319 -0.000162 -0.000013 0.000051
9 O -1.071527 -3.466602 -0.109021 0.000082 0.000036 -0.000016
10 O 2.568626 -4.202257 -2.073984 0.000015 -0.000040 -0.000020
11 N 4.852132 -0.175333 -0.457714 -0.001794 0.000832 -0.003103
12 H -2.854880 -1.231508 1.766625 -0.000027 0.000042 -0.000001
13 H -2.706745 3.760954 -2.281754 0.000025 0.000004 -0.000002
14 H -2.936277 0.440985 -2.134459 -0.000006 0.000039 -0.000009
15 H 1.594541 3.734799 -0.708440 0.000009 -0.000002 -0.000018
16 H 1.345908 1.808920 -3.402626 -0.000004 -0.000021 0.000008
17 H 4.155540 -3.232531 -2.183252 0.000029 0.000019 -0.000022
18 H 5.880869 -0.490460 1.131958 0.001736 -0.000744 0.003180
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 5232.9 date: Mon Apr 18 03:09:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14644E-06
Largest S eigenvalue : 6.14644E-06
Time after variat. SCF: 5178.0
Time prior to 1st pass: 5178.0
Resetting Diis
Total DFT energy = -551.835167263316
One electron energy = -1880.989770256500
Coulomb energy = 832.358345123229
Exchange-Corr. energy = -71.876119851435
Nuclear repulsion energy = 568.672377721391
Numeric. integr. density = 78.000040048251
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000060 0.000087 -0.000045
2 C -3.046146 2.389983 1.452533 0.000029 -0.000219 -0.000016
3 O -3.442392 4.419548 2.399770 -0.000052 0.000065 0.000018
4 C -2.088314 2.094245 -1.250369 -0.000020 0.000014 0.000013
5 C 0.810981 1.961418 -1.413716 -0.000014 -0.000006 0.000027
6 C 2.118419 -0.190781 0.057871 -0.000111 0.000068 -0.000048
7 H 1.721610 0.038397 2.068163 -0.000014 0.000000 -0.000037
8 C 1.034168 -2.779132 -0.696319 -0.000147 -0.000013 0.000047
9 O -1.071527 -3.466602 -0.109021 0.000077 0.000034 -0.000010
10 O 2.568626 -4.202257 -2.073984 0.000012 -0.000019 -0.000031
11 N 4.852132 -0.175333 -0.457714 0.001845 -0.000848 0.003222
12 H -2.854880 -1.231508 1.766625 -0.000026 0.000041 -0.000003
13 H -2.706745 3.760954 -2.281754 0.000020 0.000004 -0.000001
14 H -2.936277 0.440985 -2.134459 -0.000005 0.000039 -0.000009
15 H 1.594541 3.734799 -0.708440 0.000009 -0.000003 -0.000017
16 H 1.345908 1.808920 -3.402626 -0.000005 -0.000021 -0.000002
17 H 4.155540 -3.232531 -2.183252 0.000055 -0.000000 0.000014
18 H 5.880869 -0.490460 1.111958 -0.001802 0.000757 -0.003255
19 H 5.426929 1.485529 -1.207175 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 5274.0 date: Mon Apr 18 03:10:15 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14571E-06
Largest S eigenvalue : 6.14571E-06
Time after variat. SCF: 5218.0
Time prior to 1st pass: 5218.0
Resetting Diis
Total DFT energy = -551.835177985140
One electron energy = -1880.918454359075
Coulomb energy = 832.324872961231
Exchange-Corr. energy = -71.873651723170
Nuclear repulsion energy = 568.632055135875
Numeric. integr. density = 78.000038394029
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000056 0.000085 -0.000045
2 C -3.046146 2.389983 1.452533 0.000025 -0.000203 -0.000000
3 O -3.442392 4.419548 2.399770 -0.000050 0.000059 0.000010
4 C -2.088314 2.094245 -1.250369 -0.000013 0.000010 0.000014
5 C 0.810981 1.961418 -1.413716 0.000026 -0.000018 0.000027
6 C 2.118419 -0.190781 0.057871 -0.000108 -0.000310 0.000159
7 H 1.721610 0.038397 2.068163 -0.000029 -0.000007 -0.000014
8 C 1.034168 -2.779132 -0.696319 -0.000238 0.000019 0.000096
9 O -1.071527 -3.466602 -0.109021 0.000073 0.000015 -0.000022
10 O 2.568626 -4.202257 -2.073984 0.000039 -0.000042 -0.000035
11 N 4.852132 -0.175333 -0.457714 -0.000871 -0.000892 0.000328
12 H -2.854880 -1.231508 1.766625 -0.000021 0.000034 -0.000005
13 H -2.706745 3.760954 -2.281754 0.000023 0.000003 -0.000001
14 H -2.936277 0.440985 -2.134459 -0.000003 0.000038 -0.000009
15 H 1.594541 3.734799 -0.708440 0.000004 0.000009 -0.000014
16 H 1.345908 1.808920 -3.402626 -0.000006 -0.000022 -0.000005
17 H 4.155540 -3.232531 -2.183252 0.000039 0.000007 -0.000015
18 H 5.880869 -0.490460 1.121958 0.000075 0.000197 -0.000082
19 H 5.436929 1.485529 -1.207175 0.000979 0.001016 -0.000385
atom: 19 xyz: 1(-) wall time: 5303.0 date: Mon Apr 18 03:10:44 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14540E-06
Largest S eigenvalue : 6.14540E-06
Time after variat. SCF: 5246.9
Time prior to 1st pass: 5246.9
Resetting Diis
Total DFT energy = -551.835178065618
One electron energy = -1880.985242565150
Coulomb energy = 832.353742872956
Exchange-Corr. energy = -71.874578683151
Nuclear repulsion energy = 568.670900309727
Numeric. integr. density = 78.000041688743
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000059 0.000070 -0.000036
2 C -3.046146 2.389983 1.452533 0.000025 -0.000188 -0.000021
3 O -3.442392 4.419548 2.399770 -0.000053 0.000057 0.000017
4 C -2.088314 2.094245 -1.250369 -0.000020 0.000005 0.000019
5 C 0.810981 1.961418 -1.413716 -0.000013 0.000019 0.000014
6 C 2.118419 -0.190781 0.057871 0.000140 0.000335 -0.000104
7 H 1.721610 0.038397 2.068163 0.000019 0.000001 -0.000017
8 C 1.034168 -2.779132 -0.696319 -0.000138 -0.000045 0.000028
9 O -1.071527 -3.466602 -0.109021 0.000108 0.000063 -0.000009
10 O 2.568626 -4.202257 -2.073984 0.000007 -0.000037 -0.000034
11 N 4.852132 -0.175333 -0.457714 0.000844 0.000900 -0.000281
12 H -2.854880 -1.231508 1.766625 -0.000028 0.000042 -0.000001
13 H -2.706745 3.760954 -2.281754 0.000022 0.000004 -0.000001
14 H -2.936277 0.440985 -2.134459 -0.000010 0.000038 -0.000010
15 H 1.594541 3.734799 -0.708440 0.000014 -0.000013 -0.000020
16 H 1.345908 1.808920 -3.402626 -0.000001 -0.000021 0.000007
17 H 4.155540 -3.232531 -2.183252 0.000058 0.000014 0.000004
18 H 5.880869 -0.490460 1.121958 -0.000070 -0.000210 0.000081
19 H 5.416929 1.485529 -1.207175 -0.000961 -0.001035 0.000367
atom: 19 xyz: 2(+) wall time: 5332.1 date: Mon Apr 18 03:11:13 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15517E-06
Largest S eigenvalue : 6.15517E-06
Time after variat. SCF: 5275.7
Time prior to 1st pass: 5275.7
Resetting Diis
Total DFT energy = -551.835166726987
One electron energy = -1880.910254431066
Coulomb energy = 832.317978811833
Exchange-Corr. energy = -71.872265557119
Nuclear repulsion energy = 568.629374449365
Numeric. integr. density = 78.000040259666
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000061 0.000088 -0.000045
2 C -3.046146 2.389983 1.452533 0.000027 -0.000219 -0.000013
3 O -3.442392 4.419548 2.399770 -0.000053 0.000065 0.000017
4 C -2.088314 2.094245 -1.250369 -0.000017 0.000006 0.000018
5 C 0.810981 1.961418 -1.413716 0.000035 0.000018 0.000027
6 C 2.118419 -0.190781 0.057871 0.000048 0.000011 -0.000041
7 H 1.721610 0.038397 2.068163 0.000016 -0.000004 -0.000023
8 C 1.034168 -2.779132 -0.696319 -0.000151 -0.000015 0.000049
9 O -1.071527 -3.466602 -0.109021 0.000067 0.000031 -0.000010
10 O 2.568626 -4.202257 -2.073984 -0.000001 -0.000035 -0.000034
11 N 4.852132 -0.175333 -0.457714 -0.001061 -0.003323 0.001662
12 H -2.854880 -1.231508 1.766625 -0.000026 0.000040 -0.000004
13 H -2.706745 3.760954 -2.281754 0.000023 0.000004 -0.000001
14 H -2.936277 0.440985 -2.134459 -0.000007 0.000038 -0.000009
15 H 1.594541 3.734799 -0.708440 0.000007 -0.000002 -0.000026
16 H 1.345908 1.808920 -3.402626 -0.000008 -0.000016 -0.000001
17 H 4.155540 -3.232531 -2.183252 0.000040 0.000008 0.000021
18 H 5.880869 -0.490460 1.121958 -0.000021 -0.000069 -0.000030
19 H 5.426929 1.495529 -1.207175 0.001022 0.003373 -0.001558
atom: 19 xyz: 2(-) wall time: 5372.5 date: Mon Apr 18 03:11:53 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.13580E-06
Largest S eigenvalue : 6.13580E-06
Time after variat. SCF: 5315.7
Time prior to 1st pass: 5315.7
Resetting Diis
Total DFT energy = -551.835166088075
One electron energy = -1880.993039836635
Coulomb energy = 832.360379934063
Exchange-Corr. energy = -71.876247794696
Nuclear repulsion energy = 568.673741609194
Numeric. integr. density = 78.000039773702
Total iterative time = 28.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000058 0.000087 -0.000047
2 C -3.046146 2.389983 1.452533 0.000027 -0.000220 -0.000013
3 O -3.442392 4.419548 2.399770 -0.000052 0.000065 0.000017
4 C -2.088314 2.094245 -1.250369 -0.000016 0.000013 0.000020
5 C 0.810981 1.961418 -1.413716 -0.000023 -0.000021 0.000014
6 C 2.118419 -0.190781 0.057871 -0.000032 0.000007 0.000097
7 H 1.721610 0.038397 2.068163 -0.000025 -0.000002 -0.000013
8 C 1.034168 -2.779132 -0.696319 -0.000158 -0.000011 0.000049
9 O -1.071527 -3.466602 -0.109021 0.000092 0.000038 -0.000017
10 O 2.568626 -4.202257 -2.073984 0.000028 -0.000025 -0.000017
11 N 4.852132 -0.175333 -0.457714 0.001088 0.003420 -0.001673
12 H -2.854880 -1.231508 1.766625 -0.000027 0.000044 -0.000000
13 H -2.706745 3.760954 -2.281754 0.000022 0.000003 -0.000001
14 H -2.936277 0.440985 -2.134459 -0.000005 0.000040 -0.000009
15 H 1.594541 3.734799 -0.708440 0.000010 -0.000002 -0.000009
16 H 1.345908 1.808920 -3.402626 -0.000000 -0.000027 0.000007
17 H 4.155540 -3.232531 -2.183252 0.000045 0.000010 -0.000030
18 H 5.880869 -0.490460 1.121958 0.000025 0.000058 0.000027
19 H 5.426929 1.475529 -1.207175 -0.001056 -0.003479 0.001598
atom: 19 xyz: 3(+) wall time: 5412.9 date: Mon Apr 18 03:12:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.15377E-06
Largest S eigenvalue : 6.15377E-06
Time after variat. SCF: 5355.7
Time prior to 1st pass: 5355.7
Resetting Diis
Total DFT energy = -551.835177809767
One electron energy = -1880.966475598144
Coulomb energy = 832.344136578993
Exchange-Corr. energy = -71.874628050290
Nuclear repulsion energy = 568.661789259674
Numeric. integr. density = 78.000040104241
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000057 0.000077 -0.000040
2 C -3.046146 2.389983 1.452533 0.000026 -0.000188 -0.000006
3 O -3.442392 4.419548 2.399770 -0.000052 0.000056 0.000011
4 C -2.088314 2.094245 -1.250369 -0.000018 0.000009 0.000005
5 C 0.810981 1.961418 -1.413716 -0.000020 0.000005 0.000044
6 C 2.118419 -0.190781 0.057871 0.000076 0.000046 -0.000040
7 H 1.721610 0.038397 2.068163 0.000017 0.000003 -0.000015
8 C 1.034168 -2.779132 -0.696319 -0.000193 -0.000030 0.000047
9 O -1.071527 -3.466602 -0.109021 0.000077 0.000033 -0.000009
10 O 2.568626 -4.202257 -2.073984 -0.000010 -0.000055 -0.000043
11 N 4.852132 -0.175333 -0.457714 0.000248 0.001250 -0.000802
12 H -2.854880 -1.231508 1.766625 -0.000023 0.000034 -0.000005
13 H -2.706745 3.760954 -2.281754 0.000020 0.000004 -0.000001
14 H -2.936277 0.440985 -2.134459 -0.000007 0.000038 -0.000009
15 H 1.594541 3.734799 -0.708440 0.000012 -0.000008 -0.000013
16 H 1.345908 1.808920 -3.402626 -0.000006 -0.000027 -0.000005
17 H 4.155540 -3.232531 -2.183252 0.000060 0.000028 0.000027
18 H 5.880869 -0.490460 1.121958 0.000112 0.000304 -0.000142
19 H 5.426929 1.485529 -1.197175 -0.000376 -0.001579 0.000996
atom: 19 xyz: 3(-) wall time: 5441.9 date: Mon Apr 18 03:13:03 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.13734E-06
Largest S eigenvalue : 6.13734E-06
Time after variat. SCF: 5384.6
Time prior to 1st pass: 5384.6
Resetting Diis
Total DFT energy = -551.835177469030
One electron energy = -1880.937149844613
Coulomb energy = 832.334444494850
Exchange-Corr. energy = -71.873603887041
Nuclear repulsion energy = 568.641131767774
Numeric. integr. density = 78.000039988230
Total iterative time = 16.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -3.387279 0.239903 2.761280 0.000057 0.000075 -0.000041
2 C -3.046146 2.389983 1.452533 0.000024 -0.000195 -0.000014
3 O -3.442392 4.419548 2.399770 -0.000051 0.000057 0.000014
4 C -2.088314 2.094245 -1.250369 -0.000015 0.000007 0.000028
5 C 0.810981 1.961418 -1.413716 0.000032 -0.000004 -0.000004
6 C 2.118419 -0.190781 0.057871 -0.000045 -0.000021 0.000096
7 H 1.721610 0.038397 2.068163 -0.000027 -0.000009 -0.000016
8 C 1.034168 -2.779132 -0.696319 -0.000194 0.000002 0.000081
9 O -1.071527 -3.466602 -0.109021 0.000107 0.000046 -0.000022
10 O 2.568626 -4.202257 -2.073984 0.000059 -0.000027 -0.000029
11 N 4.852132 -0.175333 -0.457714 -0.000259 -0.001234 0.000857
12 H -2.854880 -1.231508 1.766625 -0.000025 0.000040 -0.000001
13 H -2.706745 3.760954 -2.281754 0.000024 0.000003 -0.000002
14 H -2.936277 0.440985 -2.134459 -0.000006 0.000039 -0.000010
15 H 1.594541 3.734799 -0.708440 0.000006 0.000004 -0.000021
16 H 1.345908 1.808920 -3.402626 -0.000001 -0.000015 0.000007
17 H 4.155540 -3.232531 -2.183252 0.000039 -0.000005 -0.000038
18 H 5.880869 -0.490460 1.121958 -0.000108 -0.000313 0.000140
19 H 5.426929 1.485529 -1.217175 0.000383 0.001549 -0.001025
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.0911 -0.0720 -0.1305 -0.0672 -0.0122 0.0430 0.0165 0.0085
2 -0.0720 0.5966 0.0644 -0.0281 -0.1964 0.1072 -0.0009 -0.1126
3 -0.1305 0.0644 0.3511 0.0437 0.0547 -0.1854 -0.0054 -0.0041
4 -0.0672 -0.0281 0.0437 0.2841 -0.0870 -0.1276 -0.1044 0.1042
5 -0.0122 -0.1964 0.0547 -0.0870 0.8892 0.1669 0.1058 -0.5689
6 0.0430 0.1072 -0.1854 -0.1276 0.1669 0.5811 0.0631 -0.2498
7 0.0165 -0.0009 -0.0054 -0.1044 0.1058 0.0631 0.0619 -0.1187
8 0.0085 -0.1126 -0.0041 0.1042 -0.5689 -0.2498 -0.1187 0.6938
9 -0.0084 0.0104 0.0368 0.0629 -0.2398 -0.2339 -0.0751 0.2701
10 0.0154 -0.0053 0.0118 -0.0967 0.0027 0.0135 0.0185 0.0076
11 -0.0128 -0.0070 0.0339 -0.0017 -0.0804 -0.0013 0.0179 -0.0131
12 0.0113 0.0095 -0.0201 0.0204 0.0011 -0.1580 0.0143 -0.0199
13 0.0002 0.0023 -0.0018 -0.0160 0.0043 0.0167 0.0014 -0.0030
14 0.0011 0.0008 0.0006 0.0037 -0.0050 -0.0005 -0.0013 0.0001
15 -0.0041 0.0022 -0.0031 0.0362 -0.0016 0.0053 -0.0033 -0.0022
16 -0.0003 0.0002 -0.0003 0.0001 -0.0008 -0.0010 0.0001 0.0005
17 -0.0000 0.0007 0.0000 0.0006 -0.0013 -0.0014 0.0001 0.0009
18 -0.0013 0.0018 -0.0026 0.0011 -0.0065 0.0046 -0.0003 0.0013
19 -0.0000 -0.0009 0.0010 -0.0009 0.0023 -0.0009 0.0001 -0.0008
20 0.0002 -0.0006 0.0001 0.0009 0.0006 0.0002 -0.0003 -0.0001
21 0.0014 -0.0006 0.0008 -0.0007 0.0010 -0.0006 -0.0000 0.0000
22 0.0036 -0.0178 -0.0009 0.0016 0.0154 -0.0064 -0.0000 -0.0074
23 -0.0002 -0.0072 -0.0014 0.0024 0.0016 -0.0047 -0.0008 -0.0006
24 -0.0009 0.0045 -0.0008 0.0001 -0.0075 0.0008 -0.0002 0.0029
25 -0.0030 0.0212 0.0049 -0.0022 -0.0127 0.0076 0.0002 0.0067
26 0.0067 -0.0049 -0.0052 0.0000 0.0038 -0.0009 0.0002 -0.0020
27 0.0054 -0.0157 0.0013 0.0024 0.0118 -0.0071 -0.0004 -0.0054
28 -0.0013 0.0090 -0.0000 -0.0005 -0.0087 0.0028 -0.0002 0.0040
29 0.0008 -0.0004 0.0001 -0.0007 0.0014 0.0007 0.0004 -0.0008
30 0.0002 -0.0047 0.0004 -0.0003 0.0068 -0.0006 0.0004 -0.0026
31 -0.0012 0.0010 0.0006 0.0008 -0.0011 -0.0011 -0.0002 0.0009
32 -0.0000 0.0020 -0.0002 -0.0012 -0.0010 0.0027 0.0003 0.0004
33 0.0007 -0.0013 0.0017 -0.0005 0.0032 -0.0018 0.0002 -0.0006
34 -0.0549 0.0912 0.0739 -0.0025 0.0022 -0.0116 0.0061 -0.0068
35 0.0804 -0.2701 -0.1464 0.0076 -0.0447 -0.0148 -0.0006 0.0028
36 0.0769 -0.1809 -0.1745 -0.0123 0.0089 0.0210 0.0030 0.0125
37 -0.0004 -0.0004 0.0028 0.0020 -0.0098 0.0077 -0.0002 -0.0007
38 0.0005 0.0002 0.0011 -0.0020 0.0018 -0.0017 0.0001 0.0009
39 0.0039 0.0014 -0.0069 -0.0111 0.0289 -0.0162 0.0009 -0.0011
40 -0.0001 0.0007 -0.0010 0.0045 0.0095 0.0046 -0.0019 0.0007
41 0.0008 0.0013 0.0003 0.0010 -0.0054 -0.0005 -0.0001 0.0015
42 0.0017 0.0035 0.0014 -0.0174 -0.0296 -0.0074 0.0055 -0.0018
43 -0.0000 0.0003 0.0006 0.0014 -0.0029 -0.0025 0.0005 0.0014
44 -0.0003 -0.0002 0.0004 -0.0004 0.0007 0.0000 0.0002 0.0001
45 0.0001 -0.0004 0.0001 0.0004 0.0014 -0.0002 -0.0005 0.0000
46 0.0008 -0.0016 0.0019 -0.0059 0.0001 -0.0059 0.0007 0.0015
47 0.0001 0.0004 -0.0005 0.0001 -0.0001 0.0004 0.0001 0.0005
48 0.0002 0.0001 -0.0000 0.0000 -0.0007 0.0008 0.0001 0.0004
49 0.0001 -0.0008 -0.0002 0.0000 0.0007 -0.0001 0.0001 -0.0005
50 0.0003 -0.0013 -0.0004 0.0005 -0.0005 -0.0013 -0.0002 -0.0001
51 -0.0002 -0.0007 -0.0000 0.0002 0.0009 -0.0002 -0.0000 -0.0004
52 0.0003 -0.0001 0.0002 0.0002 -0.0000 -0.0009 0.0001 -0.0000
53 -0.0002 -0.0001 -0.0001 0.0000 0.0001 0.0005 -0.0001 -0.0001
54 -0.0000 0.0001 -0.0001 -0.0002 -0.0000 0.0003 -0.0000 0.0000
55 -0.0001 0.0008 -0.0005 -0.0000 -0.0008 0.0010 0.0001 0.0001
56 0.0001 0.0001 0.0001 -0.0000 0.0001 -0.0000 -0.0000 -0.0000
57 -0.0000 0.0001 0.0001 0.0001 0.0003 0.0004 -0.0001 -0.0001
9 10 11 12 13 14 15 16
1 -0.0084 0.0154 -0.0128 0.0113 0.0002 0.0011 -0.0041 -0.0003
2 0.0104 -0.0053 -0.0070 0.0095 0.0023 0.0008 0.0022 0.0002
3 0.0368 0.0118 0.0339 -0.0201 -0.0018 0.0006 -0.0031 -0.0003
4 0.0629 -0.0967 -0.0017 0.0204 -0.0160 0.0037 0.0362 0.0001
5 -0.2398 0.0027 -0.0804 0.0011 0.0043 -0.0050 -0.0016 -0.0008
6 -0.2339 0.0135 -0.0013 -0.1580 0.0167 -0.0005 0.0053 -0.0010
7 -0.0751 0.0185 0.0179 0.0143 0.0014 -0.0013 -0.0033 0.0001
8 0.2701 0.0076 -0.0131 -0.0199 -0.0030 0.0001 -0.0022 0.0005
9 0.2231 0.0138 -0.0402 -0.0182 -0.0035 -0.0019 -0.0047 0.0006
10 0.0138 0.4282 0.0144 0.0361 -0.1639 -0.0011 0.0126 -0.0140
11 -0.0402 0.0144 0.6265 -0.0151 0.0000 -0.0773 0.0011 0.0226
12 -0.0182 0.0361 -0.0151 0.4902 -0.0003 0.0016 -0.0780 -0.0143
13 -0.0035 -0.1639 0.0000 -0.0003 0.4624 0.0415 -0.0162 -0.0857
14 -0.0019 -0.0011 -0.0773 0.0016 0.0415 0.5128 0.0524 0.0287
15 -0.0047 0.0126 0.0011 -0.0780 -0.0162 0.0524 0.5542 -0.0179
16 0.0006 -0.0140 0.0226 -0.0143 -0.0857 0.0287 -0.0179 0.4644
17 0.0008 0.0045 -0.0004 -0.0013 0.0048 -0.1183 0.0285 0.0045
18 -0.0009 -0.0011 -0.0052 0.0012 -0.0081 0.0383 -0.1015 -0.0483
19 -0.0001 0.0009 -0.0007 0.0001 0.0022 -0.0009 -0.0167 -0.0558
20 -0.0002 -0.0007 0.0007 -0.0008 -0.0031 0.0014 0.0268 0.0019
21 0.0002 0.0003 -0.0000 0.0003 0.0008 0.0002 -0.0170 0.0422
22 -0.0004 0.0010 0.0019 0.0015 0.0140 0.0111 0.0107 -0.0789
23 0.0016 0.0005 0.0007 0.0002 0.0032 -0.0341 -0.0002 -0.0279
24 0.0007 -0.0013 -0.0000 -0.0012 0.0111 0.0148 0.0097 -0.0156
25 -0.0004 -0.0012 0.0006 -0.0021 -0.0066 0.0011 -0.0035 -0.0173
26 -0.0004 0.0007 -0.0015 0.0011 0.0001 0.0032 0.0001 -0.0319
27 0.0006 -0.0008 0.0008 -0.0002 -0.0009 -0.0025 0.0001 0.0000
28 0.0004 -0.0007 0.0002 -0.0008 0.0005 -0.0015 -0.0005 -0.0024
29 -0.0006 -0.0001 -0.0002 0.0000 -0.0016 -0.0002 -0.0024 0.0171
30 -0.0007 0.0009 0.0002 0.0010 -0.0040 -0.0035 -0.0053 0.0164
31 0.0007 0.0006 0.0034 -0.0019 -0.0309 0.0018 0.0006 -0.1813
32 -0.0007 0.0007 -0.0024 0.0025 0.0268 -0.0009 -0.0051 -0.0191
33 0.0004 -0.0011 0.0036 -0.0002 -0.0200 -0.0003 0.0020 0.0083
34 0.0030 -0.0013 -0.0008 0.0014 0.0008 -0.0012 0.0012 -0.0013
35 0.0043 -0.0006 0.0026 -0.0002 -0.0026 0.0005 -0.0006 -0.0004
36 -0.0006 0.0014 0.0030 -0.0011 -0.0003 0.0000 -0.0009 0.0002
37 -0.0008 -0.0678 0.0628 -0.0410 -0.0129 0.0278 -0.0174 -0.0051
38 -0.0017 0.0638 -0.2277 0.1090 -0.0007 -0.0002 -0.0007 -0.0001
39 0.0036 -0.0400 0.1044 -0.1149 0.0005 -0.0024 0.0006 0.0003
40 0.0032 -0.0876 -0.0842 -0.0446 -0.0155 -0.0283 -0.0141 0.0009
41 -0.0019 -0.0866 -0.2206 -0.0895 0.0009 0.0027 0.0017 -0.0011
42 -0.0067 -0.0458 -0.0862 -0.1007 0.0015 0.0032 0.0009 -0.0002
43 0.0005 -0.0168 -0.0280 -0.0119 -0.0812 -0.0817 -0.0318 0.0019
44 0.0003 0.0002 0.0024 0.0011 -0.0822 -0.2354 -0.0780 -0.0075
45 0.0004 0.0012 0.0023 0.0007 -0.0330 -0.0788 -0.0829 0.0050
46 0.0023 -0.0136 0.0032 0.0334 -0.0624 0.0043 0.0608 0.0015
47 0.0002 -0.0007 -0.0006 -0.0006 0.0054 -0.0529 -0.0219 -0.0054
48 0.0002 0.0007 -0.0004 -0.0003 0.0605 -0.0220 -0.2825 0.0029
49 -0.0002 -0.0002 0.0002 -0.0000 -0.0017 -0.0002 -0.0001 0.0052
50 0.0004 -0.0001 0.0004 0.0003 -0.0012 -0.0008 -0.0000 0.0099
51 -0.0001 -0.0000 0.0001 -0.0003 0.0002 0.0005 0.0008 0.0036
52 0.0003 -0.0002 0.0014 -0.0007 -0.0060 -0.0018 0.0022 -0.0186
53 -0.0002 0.0002 -0.0003 0.0002 0.0029 -0.0002 0.0000 0.0031
54 -0.0001 0.0005 -0.0005 0.0006 0.0020 0.0005 -0.0006 0.0119
55 -0.0003 0.0004 0.0002 -0.0002 0.0020 -0.0018 0.0006 -0.0124
56 0.0000 -0.0001 -0.0003 -0.0001 0.0029 0.0019 0.0006 0.0040
57 -0.0001 -0.0002 0.0001 -0.0011 -0.0026 0.0005 0.0024 0.0061
17 18 19 20 21 22 23 24
1 -0.0000 -0.0013 -0.0000 0.0002 0.0014 0.0036 -0.0002 -0.0009
2 0.0007 0.0018 -0.0009 -0.0006 -0.0006 -0.0178 -0.0072 0.0045
3 0.0000 -0.0026 0.0010 0.0001 0.0008 -0.0009 -0.0014 -0.0008
4 0.0006 0.0011 -0.0009 0.0009 -0.0007 0.0016 0.0024 0.0001
5 -0.0013 -0.0065 0.0023 0.0006 0.0010 0.0154 0.0016 -0.0075
6 -0.0014 0.0046 -0.0009 0.0002 -0.0006 -0.0064 -0.0047 0.0008
7 0.0001 -0.0003 0.0001 -0.0003 -0.0000 -0.0000 -0.0008 -0.0002
8 0.0009 0.0013 -0.0008 -0.0001 0.0000 -0.0074 -0.0006 0.0029
9 0.0008 -0.0009 -0.0001 -0.0002 0.0002 -0.0004 0.0016 0.0007
10 0.0045 -0.0011 0.0009 -0.0007 0.0003 0.0010 0.0005 -0.0013
11 -0.0004 -0.0052 -0.0007 0.0007 -0.0000 0.0019 0.0007 -0.0000
12 -0.0013 0.0012 0.0001 -0.0008 0.0003 0.0015 0.0002 -0.0012
13 0.0048 -0.0081 0.0022 -0.0031 0.0008 0.0140 0.0032 0.0111
14 -0.1183 0.0383 -0.0009 0.0014 0.0002 0.0111 -0.0341 0.0148
15 0.0285 -0.1015 -0.0167 0.0268 -0.0170 0.0107 -0.0002 0.0097
16 0.0045 -0.0483 -0.0558 0.0019 0.0422 -0.0789 -0.0279 -0.0156
17 0.4332 0.0161 0.0023 -0.0518 -0.0314 -0.0028 -0.1333 -0.0183
18 0.0161 0.5797 0.0384 -0.0337 -0.2949 -0.0123 -0.0166 -0.1006
19 0.0023 0.0384 0.0704 -0.0041 -0.0475 0.0033 0.0018 -0.0101
20 -0.0518 -0.0337 -0.0041 0.0597 0.0325 0.0038 -0.0048 -0.0343
21 -0.0314 -0.2949 -0.0475 0.0325 0.3174 0.0029 -0.0021 -0.0111
22 -0.0028 -0.0123 0.0033 0.0038 0.0029 0.8882 0.1451 -0.2152
23 -0.1333 -0.0166 0.0018 -0.0048 -0.0021 0.1451 0.5261 0.0785
24 -0.0183 -0.1006 -0.0101 -0.0343 -0.0111 -0.2152 0.0785 0.3671
25 -0.0173 0.0117 -0.0007 0.0009 -0.0006 -0.5775 -0.1916 0.1275
26 0.0006 0.0045 -0.0005 0.0001 0.0001 -0.1864 -0.1732 0.0323
27 -0.0034 0.0165 0.0007 0.0037 0.0021 0.1347 0.0341 -0.1191
28 0.0001 0.0091 0.0019 0.0006 -0.0006 -0.1448 0.0744 0.0741
29 -0.0207 -0.0315 -0.0024 -0.0063 -0.0015 0.0294 -0.2065 -0.0874
30 -0.0204 0.0057 -0.0005 0.0006 0.0006 0.0559 -0.1072 -0.1363
31 0.0162 0.0361 -0.0192 -0.0004 0.0033 -0.0243 -0.0073 -0.0006
32 -0.0760 0.0185 0.0028 0.0011 0.0004 -0.0187 -0.0067 -0.0008
33 0.0154 -0.0917 0.0327 0.0032 0.0010 0.0059 -0.0041 -0.0023
34 -0.0005 0.0009 -0.0006 -0.0005 -0.0004 -0.0140 -0.0008 0.0057
35 0.0002 0.0016 -0.0008 0.0002 -0.0005 0.0154 0.0084 -0.0026
36 0.0005 0.0009 -0.0006 -0.0004 -0.0002 0.0127 0.0047 -0.0038
37 -0.0014 0.0022 0.0001 -0.0002 0.0000 -0.0016 -0.0014 0.0002
38 0.0012 -0.0008 -0.0001 -0.0001 0.0002 0.0001 0.0004 0.0000
39 -0.0008 0.0006 0.0002 -0.0001 0.0002 -0.0007 0.0000 0.0004
40 -0.0008 0.0000 0.0000 0.0000 -0.0000 -0.0036 0.0004 -0.0001
41 0.0001 0.0005 0.0000 -0.0000 -0.0001 0.0014 -0.0007 0.0003
42 -0.0006 -0.0000 0.0000 -0.0000 0.0001 -0.0029 -0.0001 0.0014
43 0.0146 0.0031 0.0004 -0.0009 0.0003 -0.0027 0.0003 -0.0017
44 -0.0272 -0.0062 -0.0005 0.0012 0.0000 0.0052 0.0003 0.0040
45 0.0206 0.0037 0.0011 -0.0004 0.0015 -0.0036 0.0009 -0.0025
46 0.0002 -0.0144 -0.0012 0.0023 -0.0011 -0.0004 -0.0013 0.0007
47 -0.0010 0.0274 0.0028 -0.0033 0.0023 -0.0004 0.0027 0.0017
48 0.0011 -0.0183 -0.0015 0.0029 -0.0003 0.0001 -0.0011 -0.0008
49 0.0018 -0.0000 -0.0021 -0.0010 -0.0000 -0.0527 -0.0030 0.0187
50 -0.0059 -0.0051 -0.0011 -0.0000 0.0000 0.0096 0.0274 0.0108
51 -0.0020 -0.0041 -0.0003 -0.0004 0.0006 0.0252 0.0171 -0.0038
52 0.0062 -0.0305 0.0024 0.0004 0.0001 -0.0033 0.0012 0.0001
53 -0.0035 -0.0008 -0.0013 0.0009 0.0004 -0.0019 0.0009 -0.0006
54 -0.0058 0.0074 0.0009 -0.0003 0.0020 -0.0007 0.0000 0.0002
55 -0.0322 0.0132 -0.0024 -0.0004 0.0002 -0.0050 0.0032 0.0034
56 0.0002 -0.0069 0.0021 -0.0001 -0.0005 0.0004 -0.0002 0.0000
57 0.0033 -0.0068 0.0022 0.0006 0.0000 0.0001 -0.0016 -0.0017
25 26 27 28 29 30 31 32
1 -0.0030 0.0067 0.0054 -0.0013 0.0008 0.0002 -0.0012 -0.0000
2 0.0212 -0.0049 -0.0157 0.0090 -0.0004 -0.0047 0.0010 0.0020
3 0.0049 -0.0052 0.0013 -0.0000 0.0001 0.0004 0.0006 -0.0002
4 -0.0022 0.0000 0.0024 -0.0005 -0.0007 -0.0003 0.0008 -0.0012
5 -0.0127 0.0038 0.0118 -0.0087 0.0014 0.0068 -0.0011 -0.0010
6 0.0076 -0.0009 -0.0071 0.0028 0.0007 -0.0006 -0.0011 0.0027
7 0.0002 0.0002 -0.0004 -0.0002 0.0004 0.0004 -0.0002 0.0003
8 0.0067 -0.0020 -0.0054 0.0040 -0.0008 -0.0026 0.0009 0.0004
9 -0.0004 -0.0004 0.0006 0.0004 -0.0006 -0.0007 0.0007 -0.0007
10 -0.0012 0.0007 -0.0008 -0.0007 -0.0001 0.0009 0.0006 0.0007
11 0.0006 -0.0015 0.0008 0.0002 -0.0002 0.0002 0.0034 -0.0024
12 -0.0021 0.0011 -0.0002 -0.0008 0.0000 0.0010 -0.0019 0.0025
13 -0.0066 0.0001 -0.0009 0.0005 -0.0016 -0.0040 -0.0309 0.0268
14 0.0011 0.0032 -0.0025 -0.0015 -0.0002 -0.0035 0.0018 -0.0009
15 -0.0035 0.0001 0.0001 -0.0005 -0.0024 -0.0053 0.0006 -0.0051
16 -0.0173 -0.0319 0.0000 -0.0024 0.0171 0.0164 -0.1813 -0.0191
17 -0.0173 0.0006 -0.0034 0.0001 -0.0207 -0.0204 0.0162 -0.0760
18 0.0117 0.0045 0.0165 0.0091 -0.0315 0.0057 0.0361 0.0185
19 -0.0007 -0.0005 0.0007 0.0019 -0.0024 -0.0005 -0.0192 0.0028
20 0.0009 0.0001 0.0037 0.0006 -0.0063 0.0006 -0.0004 0.0011
21 -0.0006 0.0001 0.0021 -0.0006 -0.0015 0.0006 0.0033 0.0004
22 -0.5775 -0.1864 0.1347 -0.1448 0.0294 0.0559 -0.0243 -0.0187
23 -0.1916 -0.1732 0.0341 0.0744 -0.2065 -0.1072 -0.0073 -0.0067
24 0.1275 0.0323 -0.1191 0.0741 -0.0874 -0.1363 -0.0006 -0.0008
25 0.6840 0.1926 -0.1901 -0.0872 0.0129 0.0475 -0.0053 -0.0098
26 0.1926 0.1656 -0.0243 0.0298 0.0331 -0.0032 -0.0063 -0.0050
27 -0.1901 -0.0243 0.1106 0.0585 0.0050 -0.0087 0.0006 0.0013
28 -0.0872 0.0298 0.0585 0.5227 0.0994 -0.1410 -0.0041 -0.0226
29 0.0129 0.0331 0.0050 0.0994 0.3653 0.1323 -0.0053 -0.0092
30 0.0475 -0.0032 -0.0087 -0.1410 0.1323 0.1663 0.0010 -0.0011
31 -0.0053 -0.0063 0.0006 -0.0041 -0.0053 0.0010 0.5073 0.0981
32 -0.0098 -0.0050 0.0013 -0.0226 -0.0092 -0.0011 0.0981 0.4683
33 -0.0031 0.0007 0.0033 -0.0087 -0.0046 0.0054 0.1130 -0.2300
34 0.0055 -0.0035 -0.0076 0.0050 -0.0011 -0.0022 0.0009 0.0011
35 -0.0133 -0.0099 0.0049 -0.0085 0.0003 0.0035 -0.0004 -0.0021
36 -0.0115 -0.0000 -0.0018 -0.0055 0.0002 0.0036 -0.0006 -0.0011
37 0.0013 0.0002 0.0000 0.0004 0.0003 -0.0000 -0.0013 0.0014
38 0.0003 -0.0011 0.0005 0.0001 0.0001 -0.0001 -0.0002 0.0001
39 0.0006 0.0001 0.0004 0.0002 0.0000 -0.0002 0.0001 0.0001
40 0.0017 -0.0000 0.0006 0.0010 -0.0001 -0.0003 0.0000 0.0006
41 0.0011 -0.0020 0.0008 -0.0004 0.0004 0.0002 -0.0000 -0.0000
42 0.0016 0.0002 0.0002 0.0009 -0.0004 -0.0009 0.0000 0.0002
43 0.0012 0.0001 0.0003 0.0001 0.0005 0.0009 0.0019 0.0006
44 -0.0020 -0.0004 -0.0003 0.0002 -0.0006 -0.0013 -0.0011 0.0021
45 0.0010 -0.0002 0.0003 0.0001 0.0009 0.0017 0.0014 -0.0004
46 0.0007 0.0001 -0.0004 -0.0002 0.0001 -0.0001 0.0016 -0.0004
47 -0.0003 -0.0005 -0.0003 0.0002 -0.0001 -0.0004 -0.0016 0.0008
48 0.0002 0.0006 0.0002 -0.0006 0.0006 0.0009 0.0005 -0.0003
49 0.0067 0.0007 0.0004 -0.2938 -0.1495 0.0276 -0.0038 0.0068
50 0.0116 -0.0046 -0.0107 -0.1751 -0.1510 0.0022 0.0039 0.0044
51 0.0059 -0.0070 0.0008 0.0137 -0.0086 -0.0325 0.0003 0.0072
52 0.0003 -0.0006 0.0003 0.0008 0.0002 -0.0006 -0.1544 0.0228
53 -0.0002 -0.0008 0.0002 -0.0005 -0.0026 0.0012 0.0051 -0.0402
54 0.0002 0.0001 -0.0003 0.0002 -0.0011 0.0005 -0.1819 0.0840
55 -0.0017 -0.0024 -0.0006 0.0016 -0.0003 -0.0000 -0.0858 -0.0896
56 -0.0012 -0.0003 0.0004 -0.0015 -0.0005 -0.0009 -0.1075 -0.3371
57 -0.0015 -0.0006 0.0006 -0.0035 -0.0014 -0.0007 0.0253 0.1242
33 34 35 36 37 38 39 40
1 0.0007 -0.0549 0.0804 0.0769 -0.0004 0.0005 0.0039 -0.0001
2 -0.0013 0.0912 -0.2701 -0.1809 -0.0004 0.0002 0.0014 0.0007
3 0.0017 0.0739 -0.1464 -0.1745 0.0028 0.0011 -0.0069 -0.0010
4 -0.0005 -0.0025 0.0076 -0.0123 0.0020 -0.0020 -0.0111 0.0045
5 0.0032 0.0022 -0.0447 0.0089 -0.0098 0.0018 0.0289 0.0095
6 -0.0018 -0.0116 -0.0148 0.0210 0.0077 -0.0017 -0.0162 0.0046
7 0.0002 0.0061 -0.0006 0.0030 -0.0002 0.0001 0.0009 -0.0019
8 -0.0006 -0.0068 0.0028 0.0125 -0.0007 0.0009 -0.0011 0.0007
9 0.0004 0.0030 0.0043 -0.0006 -0.0008 -0.0017 0.0036 0.0032
10 -0.0011 -0.0013 -0.0006 0.0014 -0.0678 0.0638 -0.0400 -0.0876
11 0.0036 -0.0008 0.0026 0.0030 0.0628 -0.2277 0.1044 -0.0842
12 -0.0002 0.0014 -0.0002 -0.0011 -0.0410 0.1090 -0.1149 -0.0446
13 -0.0200 0.0008 -0.0026 -0.0003 -0.0129 -0.0007 0.0005 -0.0155
14 -0.0003 -0.0012 0.0005 0.0000 0.0278 -0.0002 -0.0024 -0.0283
15 0.0020 0.0012 -0.0006 -0.0009 -0.0174 -0.0007 0.0006 -0.0141
16 0.0083 -0.0013 -0.0004 0.0002 -0.0051 -0.0001 0.0003 0.0009
17 0.0154 -0.0005 0.0002 0.0005 -0.0014 0.0012 -0.0008 -0.0008
18 -0.0917 0.0009 0.0016 0.0009 0.0022 -0.0008 0.0006 0.0000
19 0.0327 -0.0006 -0.0008 -0.0006 0.0001 -0.0001 0.0002 0.0000
20 0.0032 -0.0005 0.0002 -0.0004 -0.0002 -0.0001 -0.0001 0.0000
21 0.0010 -0.0004 -0.0005 -0.0002 0.0000 0.0002 0.0002 -0.0000
22 0.0059 -0.0140 0.0154 0.0127 -0.0016 0.0001 -0.0007 -0.0036
23 -0.0041 -0.0008 0.0084 0.0047 -0.0014 0.0004 0.0000 0.0004
24 -0.0023 0.0057 -0.0026 -0.0038 0.0002 0.0000 0.0004 -0.0001
25 -0.0031 0.0055 -0.0133 -0.0115 0.0013 0.0003 0.0006 0.0017
26 0.0007 -0.0035 -0.0099 -0.0000 0.0002 -0.0011 0.0001 -0.0000
27 0.0033 -0.0076 0.0049 -0.0018 0.0000 0.0005 0.0004 0.0006
28 -0.0087 0.0050 -0.0085 -0.0055 0.0004 0.0001 0.0002 0.0010
29 -0.0046 -0.0011 0.0003 0.0002 0.0003 0.0001 0.0000 -0.0001
30 0.0054 -0.0022 0.0035 0.0036 -0.0000 -0.0001 -0.0002 -0.0003
31 0.1130 0.0009 -0.0004 -0.0006 -0.0013 -0.0002 0.0001 0.0000
32 -0.2300 0.0011 -0.0021 -0.0011 0.0014 0.0001 0.0001 0.0006
33 0.4859 -0.0005 -0.0004 -0.0005 -0.0010 0.0001 0.0002 0.0004
34 -0.0005 0.0568 -0.0785 -0.0632 -0.0004 0.0000 0.0002 0.0007
35 -0.0004 -0.0785 0.3093 0.1516 0.0009 0.0002 -0.0018 -0.0002
36 -0.0005 -0.0632 0.1516 0.1602 -0.0001 -0.0007 -0.0007 -0.0004
37 -0.0010 -0.0004 0.0009 -0.0001 0.0791 -0.0695 0.0401 0.0042
38 0.0001 0.0000 0.0002 -0.0007 -0.0695 0.2424 -0.1179 0.0077
39 0.0002 0.0002 -0.0018 -0.0007 0.0401 -0.1179 0.1242 0.0052
40 0.0004 0.0007 -0.0002 -0.0004 0.0042 0.0077 0.0052 0.1001
41 -0.0001 -0.0004 0.0007 0.0008 -0.0106 -0.0188 -0.0114 0.0935
42 -0.0000 -0.0002 0.0003 -0.0025 0.0079 0.0129 0.0079 0.0466
43 -0.0001 -0.0002 0.0004 -0.0003 0.0015 -0.0002 0.0001 -0.0064
44 0.0005 0.0004 -0.0005 -0.0004 -0.0002 0.0008 0.0001 0.0006
45 -0.0000 -0.0002 0.0003 0.0001 -0.0005 -0.0005 0.0002 0.0004
46 0.0000 -0.0004 0.0007 0.0003 0.0015 -0.0000 -0.0001 0.0017
47 -0.0013 0.0002 -0.0001 0.0001 -0.0001 0.0003 -0.0005 0.0003
48 0.0015 -0.0002 -0.0001 -0.0000 0.0003 -0.0001 0.0004 0.0003
49 0.0014 -0.0005 0.0009 0.0007 -0.0002 -0.0000 -0.0001 -0.0003
50 0.0060 -0.0010 0.0024 0.0011 -0.0001 -0.0002 0.0000 -0.0002
51 -0.0074 -0.0000 0.0004 0.0006 -0.0001 -0.0001 0.0001 -0.0001
52 -0.1566 -0.0001 0.0001 -0.0001 -0.0005 0.0000 0.0001 0.0002
53 0.0457 0.0000 0.0002 0.0000 0.0002 -0.0000 0.0000 0.0000
54 -0.3162 -0.0001 0.0000 0.0001 0.0002 -0.0000 -0.0000 -0.0000
55 0.0305 0.0004 -0.0004 -0.0002 0.0000 -0.0000 0.0000 0.0003
56 0.1667 0.0000 -0.0002 -0.0002 0.0001 0.0000 0.0000 -0.0001
57 -0.0829 0.0001 -0.0003 -0.0002 -0.0002 0.0000 0.0000 -0.0001
41 42 43 44 45 46 47 48
1 0.0008 0.0017 -0.0000 -0.0003 0.0001 0.0008 0.0001 0.0002
2 0.0013 0.0035 0.0003 -0.0002 -0.0004 -0.0016 0.0004 0.0001
3 0.0003 0.0014 0.0006 0.0004 0.0001 0.0019 -0.0005 -0.0000
4 0.0010 -0.0174 0.0014 -0.0004 0.0004 -0.0059 0.0001 0.0000
5 -0.0054 -0.0296 -0.0029 0.0007 0.0014 0.0001 -0.0001 -0.0007
6 -0.0005 -0.0074 -0.0025 0.0000 -0.0002 -0.0059 0.0004 0.0008
7 -0.0001 0.0055 0.0005 0.0002 -0.0005 0.0007 0.0001 0.0001
8 0.0015 -0.0018 0.0014 0.0001 0.0000 0.0015 0.0005 0.0004
9 -0.0019 -0.0067 0.0005 0.0003 0.0004 0.0023 0.0002 0.0002
10 -0.0866 -0.0458 -0.0168 0.0002 0.0012 -0.0136 -0.0007 0.0007
11 -0.2206 -0.0862 -0.0280 0.0024 0.0023 0.0032 -0.0006 -0.0004
12 -0.0895 -0.1007 -0.0119 0.0011 0.0007 0.0334 -0.0006 -0.0003
13 0.0009 0.0015 -0.0812 -0.0822 -0.0330 -0.0624 0.0054 0.0605
14 0.0027 0.0032 -0.0817 -0.2354 -0.0788 0.0043 -0.0529 -0.0220
15 0.0017 0.0009 -0.0318 -0.0780 -0.0829 0.0608 -0.0219 -0.2825
16 -0.0011 -0.0002 0.0019 -0.0075 0.0050 0.0015 -0.0054 0.0029
17 0.0001 -0.0006 0.0146 -0.0272 0.0206 0.0002 -0.0010 0.0011
18 0.0005 -0.0000 0.0031 -0.0062 0.0037 -0.0144 0.0274 -0.0183
19 0.0000 0.0000 0.0004 -0.0005 0.0011 -0.0012 0.0028 -0.0015
20 -0.0000 -0.0000 -0.0009 0.0012 -0.0004 0.0023 -0.0033 0.0029
21 -0.0001 0.0001 0.0003 0.0000 0.0015 -0.0011 0.0023 -0.0003
22 0.0014 -0.0029 -0.0027 0.0052 -0.0036 -0.0004 -0.0004 0.0001
23 -0.0007 -0.0001 0.0003 0.0003 0.0009 -0.0013 0.0027 -0.0011
24 0.0003 0.0014 -0.0017 0.0040 -0.0025 0.0007 0.0017 -0.0008
25 0.0011 0.0016 0.0012 -0.0020 0.0010 0.0007 -0.0003 0.0002
26 -0.0020 0.0002 0.0001 -0.0004 -0.0002 0.0001 -0.0005 0.0006
27 0.0008 0.0002 0.0003 -0.0003 0.0003 -0.0004 -0.0003 0.0002
28 -0.0004 0.0009 0.0001 0.0002 0.0001 -0.0002 0.0002 -0.0006
29 0.0004 -0.0004 0.0005 -0.0006 0.0009 0.0001 -0.0001 0.0006
30 0.0002 -0.0009 0.0009 -0.0013 0.0017 -0.0001 -0.0004 0.0009
31 -0.0000 0.0000 0.0019 -0.0011 0.0014 0.0016 -0.0016 0.0005
32 -0.0000 0.0002 0.0006 0.0021 -0.0004 -0.0004 0.0008 -0.0003
33 -0.0001 -0.0000 -0.0001 0.0005 -0.0000 0.0000 -0.0013 0.0015
34 -0.0004 -0.0002 -0.0002 0.0004 -0.0002 -0.0004 0.0002 -0.0002
35 0.0007 0.0003 0.0004 -0.0005 0.0003 0.0007 -0.0001 -0.0001
36 0.0008 -0.0025 -0.0003 -0.0004 0.0001 0.0003 0.0001 -0.0000
37 -0.0106 0.0079 0.0015 -0.0002 -0.0005 0.0015 -0.0001 0.0003
38 -0.0188 0.0129 -0.0002 0.0008 -0.0005 -0.0000 0.0003 -0.0001
39 -0.0114 0.0079 0.0001 0.0001 0.0002 -0.0001 -0.0005 0.0004
40 0.0935 0.0466 -0.0064 0.0006 0.0004 0.0017 0.0003 0.0003
41 0.2396 0.0982 0.0011 0.0007 0.0005 -0.0004 0.0005 0.0004
42 0.0982 0.1050 0.0012 -0.0003 0.0010 -0.0001 0.0006 0.0006
43 0.0011 0.0012 0.0951 0.0868 0.0386 0.0030 0.0077 0.0024
44 0.0007 -0.0003 0.0868 0.2582 0.0820 -0.0003 -0.0014 -0.0013
45 0.0005 0.0010 0.0386 0.0820 0.0858 -0.0120 -0.0269 -0.0108
46 -0.0004 -0.0001 0.0030 -0.0003 -0.0120 0.0721 -0.0082 -0.0652
47 0.0005 0.0006 0.0077 -0.0014 -0.0269 -0.0082 0.0543 0.0202
48 0.0004 0.0006 0.0024 -0.0013 -0.0108 -0.0652 0.0202 0.3089
49 0.0001 -0.0001 0.0004 -0.0007 0.0002 0.0002 0.0003 -0.0001
50 0.0002 -0.0000 0.0002 -0.0007 0.0002 0.0002 -0.0001 0.0003
51 0.0000 0.0000 -0.0001 -0.0002 -0.0003 -0.0001 0.0002 0.0000
52 0.0001 0.0001 0.0002 0.0002 0.0001 0.0002 -0.0003 -0.0003
53 -0.0000 -0.0000 -0.0000 0.0003 0.0001 -0.0001 -0.0000 -0.0003
54 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0005
55 0.0000 0.0000 -0.0005 0.0011 0.0003 -0.0003 -0.0000 -0.0006
56 -0.0001 0.0000 -0.0001 0.0000 -0.0009 -0.0004 0.0005 -0.0004
57 -0.0001 0.0000 0.0003 -0.0006 0.0004 -0.0002 -0.0006 -0.0006
49 50 51 52 53 54 55 56
1 0.0001 0.0003 -0.0002 0.0003 -0.0002 -0.0000 -0.0001 0.0001
2 -0.0008 -0.0013 -0.0007 -0.0001 -0.0001 0.0001 0.0008 0.0001
3 -0.0002 -0.0004 -0.0000 0.0002 -0.0001 -0.0001 -0.0005 0.0001
4 0.0000 0.0005 0.0002 0.0002 0.0000 -0.0002 -0.0000 -0.0000
5 0.0007 -0.0005 0.0009 -0.0000 0.0001 -0.0000 -0.0008 0.0001
6 -0.0001 -0.0013 -0.0002 -0.0009 0.0005 0.0003 0.0010 -0.0000
7 0.0001 -0.0002 -0.0000 0.0001 -0.0001 -0.0000 0.0001 -0.0000
8 -0.0005 -0.0001 -0.0004 -0.0000 -0.0001 0.0000 0.0001 -0.0000
9 -0.0002 0.0004 -0.0001 0.0003 -0.0002 -0.0001 -0.0003 0.0000
10 -0.0002 -0.0001 -0.0000 -0.0002 0.0002 0.0005 0.0004 -0.0001
11 0.0002 0.0004 0.0001 0.0014 -0.0003 -0.0005 0.0002 -0.0003
12 -0.0000 0.0003 -0.0003 -0.0007 0.0002 0.0006 -0.0002 -0.0001
13 -0.0017 -0.0012 0.0002 -0.0060 0.0029 0.0020 0.0020 0.0029
14 -0.0002 -0.0008 0.0005 -0.0018 -0.0002 0.0005 -0.0018 0.0019
15 -0.0001 -0.0000 0.0008 0.0022 0.0000 -0.0006 0.0006 0.0006
16 0.0052 0.0099 0.0036 -0.0186 0.0031 0.0119 -0.0124 0.0040
17 0.0018 -0.0059 -0.0020 0.0062 -0.0035 -0.0058 -0.0322 0.0002
18 -0.0000 -0.0051 -0.0041 -0.0305 -0.0008 0.0074 0.0132 -0.0069
19 -0.0021 -0.0011 -0.0003 0.0024 -0.0013 0.0009 -0.0024 0.0021
20 -0.0010 -0.0000 -0.0004 0.0004 0.0009 -0.0003 -0.0004 -0.0001
21 -0.0000 0.0000 0.0006 0.0001 0.0004 0.0020 0.0002 -0.0005
22 -0.0527 0.0096 0.0252 -0.0033 -0.0019 -0.0007 -0.0050 0.0004
23 -0.0030 0.0274 0.0171 0.0012 0.0009 0.0000 0.0032 -0.0002
24 0.0187 0.0108 -0.0038 0.0001 -0.0006 0.0002 0.0034 0.0000
25 0.0067 0.0116 0.0059 0.0003 -0.0002 0.0002 -0.0017 -0.0012
26 0.0007 -0.0046 -0.0070 -0.0006 -0.0008 0.0001 -0.0024 -0.0003
27 0.0004 -0.0107 0.0008 0.0003 0.0002 -0.0003 -0.0006 0.0004
28 -0.2938 -0.1751 0.0137 0.0008 -0.0005 0.0002 0.0016 -0.0015
29 -0.1495 -0.1510 -0.0086 0.0002 -0.0026 -0.0011 -0.0003 -0.0005
30 0.0276 0.0022 -0.0325 -0.0006 0.0012 0.0005 -0.0000 -0.0009
31 -0.0038 0.0039 0.0003 -0.1544 0.0051 -0.1819 -0.0858 -0.1075
32 0.0068 0.0044 0.0072 0.0228 -0.0402 0.0840 -0.0896 -0.3371
33 0.0014 0.0060 -0.0074 -0.1566 0.0457 -0.3162 0.0305 0.1667
34 -0.0005 -0.0010 -0.0000 -0.0001 0.0000 -0.0001 0.0004 0.0000
35 0.0009 0.0024 0.0004 0.0001 0.0002 0.0000 -0.0004 -0.0002
36 0.0007 0.0011 0.0006 -0.0001 0.0000 0.0001 -0.0002 -0.0002
37 -0.0002 -0.0001 -0.0001 -0.0005 0.0002 0.0002 0.0000 0.0001
38 -0.0000 -0.0002 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000
39 -0.0001 0.0000 0.0001 0.0001 0.0000 -0.0000 0.0000 0.0000
40 -0.0003 -0.0002 -0.0001 0.0002 0.0000 -0.0000 0.0003 -0.0001
41 0.0001 0.0002 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0001
42 -0.0001 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000
43 0.0004 0.0002 -0.0001 0.0002 -0.0000 -0.0000 -0.0005 -0.0001
44 -0.0007 -0.0007 -0.0002 0.0002 0.0003 0.0001 0.0011 0.0000
45 0.0002 0.0002 -0.0003 0.0001 0.0001 -0.0000 0.0003 -0.0009
46 0.0002 0.0002 -0.0001 0.0002 -0.0001 0.0000 -0.0003 -0.0004
47 0.0003 -0.0001 0.0002 -0.0003 -0.0000 -0.0000 -0.0000 0.0005
48 -0.0001 0.0003 0.0000 -0.0003 -0.0003 0.0005 -0.0006 -0.0004
49 0.3439 0.1451 -0.0480 -0.0002 -0.0011 -0.0013 -0.0010 -0.0002
50 0.1451 0.1270 -0.0064 -0.0010 0.0031 0.0010 -0.0003 -0.0001
51 -0.0480 -0.0064 0.0438 0.0003 -0.0027 -0.0018 -0.0009 0.0025
52 -0.0002 -0.0010 0.0003 0.1714 -0.0269 0.1761 0.0073 -0.0023
53 -0.0011 0.0031 -0.0027 -0.0269 0.0485 -0.0747 0.0204 -0.0064
54 -0.0013 0.0010 -0.0018 0.1761 -0.0747 0.3217 -0.0082 -0.0029
55 -0.0010 -0.0003 -0.0009 0.0073 0.0204 -0.0082 0.0970 0.1032
56 -0.0002 -0.0001 0.0025 -0.0023 -0.0064 -0.0029 0.1032 0.3426
57 0.0011 0.0016 0.0033 0.0110 0.0309 -0.0141 -0.0378 -0.1571
57
1 -0.0000
2 0.0001
3 0.0001
4 0.0001
5 0.0003
6 0.0004
7 -0.0001
8 -0.0001
9 -0.0001
10 -0.0002
11 0.0001
12 -0.0011
13 -0.0026
14 0.0005
15 0.0024
16 0.0061
17 0.0033
18 -0.0068
19 0.0022
20 0.0006
21 0.0000
22 0.0001
23 -0.0016
24 -0.0017
25 -0.0015
26 -0.0006
27 0.0006
28 -0.0035
29 -0.0014
30 -0.0007
31 0.0253
32 0.1242
33 -0.0829
34 0.0001
35 -0.0003
36 -0.0002
37 -0.0002
38 0.0000
39 0.0000
40 -0.0001
41 -0.0001
42 0.0000
43 0.0003
44 -0.0006
45 0.0004
46 -0.0002
47 -0.0006
48 -0.0006
49 0.0011
50 0.0016
51 0.0033
52 0.0110
53 0.0309
54 -0.0141
55 -0.0378
56 -0.1571
57 0.1011
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.4497 [ -2.1600]
d_dipole_x/ = 0.1646 [ 0.7906]
d_dipole_x/ = 0.1598 [ 0.7678]
d_dipole_x/ = 0.3800 [ 1.8252]
d_dipole_x/ = -0.2677 [ -1.2858]
d_dipole_x/ = -0.4342 [ -2.0853]
d_dipole_x/ = -0.4660 [ -2.2382]
d_dipole_x/ = 0.2297 [ 1.1034]
d_dipole_x/ = 0.2149 [ 1.0322]
d_dipole_x/ = -0.0255 [ -0.1223]
d_dipole_x/ = 0.0475 [ 0.2282]
d_dipole_x/ = 0.1170 [ 0.5621]
d_dipole_x/ = 0.1215 [ 0.5837]
d_dipole_x/ = 0.0087 [ 0.0419]
d_dipole_x/ = -0.0041 [ -0.0196]
d_dipole_x/ = 0.5081 [ 2.4406]
d_dipole_x/ = 0.0528 [ 0.2537]
d_dipole_x/ = 0.0425 [ 0.2041]
d_dipole_x/ = -0.0051 [ -0.0245]
d_dipole_x/ = -0.0123 [ -0.0593]
d_dipole_x/ = 0.0606 [ 0.2911]
d_dipole_x/ = 1.5721 [ 7.5509]
d_dipole_x/ = -0.0804 [ -0.3860]
d_dipole_x/ = -0.6019 [ -2.8910]
d_dipole_x/ = -1.2324 [ -5.9196]
d_dipole_x/ = -0.1939 [ -0.9312]
d_dipole_x/ = 0.2536 [ 1.2179]
d_dipole_x/ = -0.9382 [ -4.5063]
d_dipole_x/ = 0.3357 [ 1.6122]
d_dipole_x/ = 0.4298 [ 2.0642]
d_dipole_x/ = -0.7019 [ -3.3715]
d_dipole_x/ = 0.0061 [ 0.0295]
d_dipole_x/ = 0.0083 [ 0.0398]
d_dipole_x/ = 0.4672 [ 2.2443]
d_dipole_x/ = -0.2264 [ -1.0873]
d_dipole_x/ = -0.1865 [ -0.8960]
d_dipole_x/ = 0.0284 [ 0.1366]
d_dipole_x/ = 0.0590 [ 0.2836]
d_dipole_x/ = -0.0001 [ -0.0004]
d_dipole_x/ = 0.0214 [ 0.1026]
d_dipole_x/ = -0.0841 [ -0.4041]
d_dipole_x/ = 0.0297 [ 0.1425]
d_dipole_x/ = -0.0185 [ -0.0888]
d_dipole_x/ = -0.0658 [ -0.3162]
d_dipole_x/ = -0.0573 [ -0.2754]
d_dipole_x/ = -0.0089 [ -0.0427]
d_dipole_x/ = 0.0396 [ 0.1904]
d_dipole_x/ = 0.0566 [ 0.2721]
d_dipole_x/ = 0.4271 [ 2.0512]
d_dipole_x/ = 0.1321 [ 0.6346]
d_dipole_x/ = 0.0163 [ 0.0781]
d_dipole_x/ = 0.1414 [ 0.6791]
d_dipole_x/ = -0.0514 [ -0.2469]
d_dipole_x/ = -0.0470 [ -0.2259]
d_dipole_x/ = 0.1843 [ 0.8851]
d_dipole_x/ = -0.0745 [ -0.3579]
d_dipole_x/ = -0.0421 [ -0.2022]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0201 [ -0.0964]
d_dipole_y/ = -1.2008 [ -5.7675]
d_dipole_y/ = 0.3355 [ 1.6116]
d_dipole_y/ = -0.0610 [ -0.2932]
d_dipole_y/ = 1.9198 [ 9.2210]
d_dipole_y/ = -0.0353 [ -0.1694]
d_dipole_y/ = 0.1126 [ 0.5410]
d_dipole_y/ = -1.1413 [ -5.4820]
d_dipole_y/ = -0.3519 [ -1.6901]
d_dipole_y/ = -0.0026 [ -0.0123]
d_dipole_y/ = 0.0482 [ 0.2316]
d_dipole_y/ = 0.0258 [ 0.1241]
d_dipole_y/ = -0.1193 [ -0.5731]
d_dipole_y/ = 0.1800 [ 0.8644]
d_dipole_y/ = -0.0644 [ -0.3092]
d_dipole_y/ = 0.0412 [ 0.1980]
d_dipole_y/ = -0.0202 [ -0.0970]
d_dipole_y/ = 0.0053 [ 0.0254]
d_dipole_y/ = -0.0231 [ -0.1111]
d_dipole_y/ = 0.0434 [ 0.2087]
d_dipole_y/ = 0.0056 [ 0.0269]
d_dipole_y/ = -0.0445 [ -0.2137]
d_dipole_y/ = 1.0259 [ 4.9276]
d_dipole_y/ = 0.4182 [ 2.0086]
d_dipole_y/ = 0.0212 [ 0.1017]
d_dipole_y/ = -0.7091 [ -3.4059]
d_dipole_y/ = -0.1618 [ -0.7773]
d_dipole_y/ = 0.1326 [ 0.6369]
d_dipole_y/ = -0.7595 [ -3.6481]
d_dipole_y/ = -0.3186 [ -1.5302]
d_dipole_y/ = 0.0163 [ 0.0783]
d_dipole_y/ = -0.4533 [ -2.1773]
d_dipole_y/ = -0.1341 [ -0.6441]
d_dipole_y/ = -0.1636 [ -0.7858]
d_dipole_y/ = 0.5607 [ 2.6932]
d_dipole_y/ = 0.1849 [ 0.8882]
d_dipole_y/ = 0.0565 [ 0.2715]
d_dipole_y/ = -0.0519 [ -0.2493]
d_dipole_y/ = 0.0561 [ 0.2694]
d_dipole_y/ = -0.0504 [ -0.2422]
d_dipole_y/ = 0.0014 [ 0.0068]
d_dipole_y/ = -0.0578 [ -0.2779]
d_dipole_y/ = -0.0397 [ -0.1907]
d_dipole_y/ = -0.0937 [ -0.4502]
d_dipole_y/ = -0.0367 [ -0.1764]
d_dipole_y/ = 0.0250 [ 0.1203]
d_dipole_y/ = 0.0462 [ 0.2221]
d_dipole_y/ = 0.0079 [ 0.0378]
d_dipole_y/ = 0.1090 [ 0.5235]
d_dipole_y/ = 0.4944 [ 2.3748]
d_dipole_y/ = 0.0777 [ 0.3731]
d_dipole_y/ = -0.0124 [ -0.0596]
d_dipole_y/ = 0.2103 [ 1.0101]
d_dipole_y/ = 0.0271 [ 0.1300]
d_dipole_y/ = -0.0123 [ -0.0593]
d_dipole_y/ = 0.0735 [ 0.3532]
d_dipole_y/ = 0.0098 [ 0.0470]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.1303 [ 0.6257]
d_dipole_z/ = 0.1108 [ 0.5321]
d_dipole_z/ = -0.5866 [ -2.8177]
d_dipole_z/ = -0.3108 [ -1.4927]
d_dipole_z/ = 0.0613 [ 0.2945]
d_dipole_z/ = 1.0387 [ 4.9892]
d_dipole_z/ = 0.1080 [ 0.5187]
d_dipole_z/ = -0.2094 [ -1.0059]
d_dipole_z/ = -0.6734 [ -3.2343]
d_dipole_z/ = 0.1338 [ 0.6425]
d_dipole_z/ = -0.0108 [ -0.0517]
d_dipole_z/ = -0.1239 [ -0.5949]
d_dipole_z/ = -0.0623 [ -0.2994]
d_dipole_z/ = 0.0001 [ 0.0004]
d_dipole_z/ = 0.0890 [ 0.4276]
d_dipole_z/ = -0.0212 [ -0.1016]
d_dipole_z/ = -0.0139 [ -0.0669]
d_dipole_z/ = 0.1251 [ 0.6009]
d_dipole_z/ = 0.0278 [ 0.1334]
d_dipole_z/ = 0.0004 [ 0.0021]
d_dipole_z/ = -0.0557 [ -0.2674]
d_dipole_z/ = -0.5911 [ -2.8391]
d_dipole_z/ = 0.2825 [ 1.3567]
d_dipole_z/ = 0.5956 [ 2.8609]
d_dipole_z/ = 0.3584 [ 1.7214]
d_dipole_z/ = -0.0118 [ -0.0569]
d_dipole_z/ = -0.4802 [ -2.3063]
d_dipole_z/ = 0.2586 [ 1.2420]
d_dipole_z/ = -0.3152 [ -1.5138]
d_dipole_z/ = -0.5483 [ -2.6338]
d_dipole_z/ = 0.0801 [ 0.3849]
d_dipole_z/ = -0.1151 [ -0.5527]
d_dipole_z/ = -0.2883 [ -1.3849]
d_dipole_z/ = -0.1235 [ -0.5932]
d_dipole_z/ = 0.1293 [ 0.6209]
d_dipole_z/ = 0.3326 [ 1.5978]
d_dipole_z/ = -0.0227 [ -0.1088]
d_dipole_z/ = 0.0726 [ 0.3489]
d_dipole_z/ = 0.0249 [ 0.1196]
d_dipole_z/ = -0.0103 [ -0.0494]
d_dipole_z/ = -0.0613 [ -0.2943]
d_dipole_z/ = 0.0091 [ 0.0437]
d_dipole_z/ = -0.0255 [ -0.1223]
d_dipole_z/ = -0.0274 [ -0.1314]
d_dipole_z/ = 0.0553 [ 0.2654]
d_dipole_z/ = 0.0922 [ 0.4430]
d_dipole_z/ = -0.0309 [ -0.1484]
d_dipole_z/ = -0.1058 [ -0.5080]
d_dipole_z/ = 0.0198 [ 0.0953]
d_dipole_z/ = 0.0823 [ 0.3955]
d_dipole_z/ = 0.2998 [ 1.4399]
d_dipole_z/ = -0.0165 [ -0.0795]
d_dipole_z/ = 0.0129 [ 0.0618]
d_dipole_z/ = 0.1111 [ 0.5337]
d_dipole_z/ = -0.0344 [ -0.1653]
d_dipole_z/ = 0.0439 [ 0.2108]
d_dipole_z/ = 0.2048 [ 0.9835]
triangle hessian written to
/people/bylaska/Projects/SNWC/tntjob_47222/dft-b3lyp-C5H9N1O4-47222.hess
derivative dipole written to
/people/bylaska/Projects/SNWC/tntjob_47222/dft-b3lyp-C5H9N1O4-47222.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Projects/SNWC/tntjob_47222/dft-b3lyp-C5H9N1O4-47222.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
O 1 -3.3872788D+00 2.3990343D-01 2.7612798D+00 1.5994910D+01
C 2 -3.0461465D+00 2.3899832D+00 1.4525327D+00 1.2000000D+01
O 3 -3.4423915D+00 4.4195479D+00 2.3997697D+00 1.5994910D+01
C 4 -2.0883140D+00 2.0942451D+00 -1.2503693D+00 1.2000000D+01
C 5 8.1098058D-01 1.9614175D+00 -1.4137156D+00 1.2000000D+01
C 6 2.1184189D+00 -1.9078054D-01 5.7870591D-02 1.2000000D+01
H 7 1.7216104D+00 3.8397374D-02 2.0681627D+00 1.0078250D+00
C 8 1.0341677D+00 -2.7791322D+00 -6.9631894D-01 1.2000000D+01
O 9 -1.0715270D+00 -3.4666021D+00 -1.0902143D-01 1.5994910D+01
O 10 2.5686261D+00 -4.2022566D+00 -2.0739840D+00 1.5994910D+01
N 11 4.8521319D+00 -1.7533316D-01 -4.5771378D-01 1.4003070D+01
H 12 -2.8548795D+00 -1.2315083D+00 1.7666250D+00 1.0078250D+00
H 13 -2.7067445D+00 3.7609537D+00 -2.2817541D+00 1.0078250D+00
H 14 -2.9362769D+00 4.4098505D-01 -2.1344593D+00 1.0078250D+00
H 15 1.5945414D+00 3.7347994D+00 -7.0844004D-01 1.0078250D+00
H 16 1.3459081D+00 1.8089203D+00 -3.4026258D+00 1.0078250D+00
H 17 4.1555403D+00 -3.2325305D+00 -2.1832525D+00 1.0078250D+00
H 18 5.8808692D+00 -4.9045969D-01 1.1219580D+00 1.0078250D+00
H 19 5.4269295D+00 1.4855287D+00 -1.2071745D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 5.69618D+00
2 -4.50223D+00 3.72963D+01
3 -8.15645D+00 4.02753D+00 2.19509D+01
4 -4.85147D+00 -2.02549D+00 3.15777D+00 2.36770D+01
5 -8.81353D-01 -1.41782D+01 3.94544D+00 -7.24660D+00 7.40975D+01
6 3.10539D+00 7.74038D+00 -1.33789D+01 -1.06305D+01 1.39049D+01 4.84289D+01
7 1.03421D+00 -5.93276D-02 -3.38480D-01 -7.53830D+00 7.63505D+00 4.55149D+00 3.87109D+00
8 5.33276D-01 -7.04227D+00 -2.54586D-01 7.51994D+00 -4.10609D+01 -1.80315D+01 -7.41939D+00 4.33769D+01
9 -5.24989D-01 6.51743D-01 2.29957D+00 4.54066D+00 -1.73118D+01 -1.68795D+01 -4.69354D+00 1.68892D+01 1.39500D+01
10 1.11484D+00 -3.81660D-01 8.49608D-01 -8.05823D+00 2.23670D-01 1.12277D+00 1.33452D+00 5.50048D-01 9.97541D-01 3.56812D+01
11 -9.27458D-01 -5.04153D-01 2.44376D+00 -1.45599D-01 -6.70030D+00 -1.08903D-01 1.29006D+00 -9.46876D-01 -2.90165D+00 1.20233D+00
12 8.18386D-01 6.88763D-01 -1.45307D+00 1.70239D+00 8.92572D-02 -1.31685D+01 1.03461D+00 -1.43590D+00 -1.31333D+00 3.01114D+00
13 1.56514D-02 1.63730D-01 -1.27716D-01 -1.33098D+00 3.60740D-01 1.39396D+00 1.02847D-01 -2.20000D-01 -2.53049D-01 -1.36545D+01
14 7.81119D-02 5.94302D-02 4.48743D-02 3.04714D-01 -4.15909D-01 -4.47778D-02 -9.27356D-02 3.63744D-03 -1.37098D-01 -8.88379D-02
15 -2.96139D-01 1.58674D-01 -2.26413D-01 3.01928D+00 -1.31998D-01 4.43661D-01 -2.38893D-01 -1.56070D-01 -3.40366D-01 1.05060D+00
16 -1.96280D-02 1.75749D-02 -2.16405D-02 1.15455D-02 -6.57011D-02 -8.71536D-02 5.32631D-03 3.61184D-02 4.48411D-02 -1.16930D+00
17 -1.91470D-03 5.28641D-02 5.47753D-05 5.20710D-02 -1.10046D-01 -1.15010D-01 4.21010D-03 6.57077D-02 5.58962D-02 3.76533D-01
18 -9.63246D-02 1.33207D-01 -1.88615D-01 9.51468D-02 -5.42663D-01 3.79278D-01 -1.87078D-02 9.44770D-02 -6.41404D-02 -8.89761D-02
19 -6.28120D-03 -2.25911D-01 2.51461D-01 -2.70762D-01 6.52583D-01 -2.56992D-01 3.34587D-02 -2.08760D-01 -1.70220D-02 2.58666D-01
20 5.56682D-02 -1.50092D-01 1.36738D-02 2.57634D-01 1.75255D-01 4.43421D-02 -7.13669D-02 -3.24706D-02 -4.88386D-02 -1.92904D-01
21 3.41827D-01 -1.53301D-01 1.90310D-01 -2.00938D-01 2.77696D-01 -1.61127D-01 -1.66570D-03 1.00488D-02 5.36710D-02 7.50287D-02
22 2.61068D-01 -1.28500D+00 -6.37543D-02 1.32485D-01 1.27968D+00 -5.35241D-01 -3.39793D-03 -5.33350D-01 -3.03356D-02 7.93701D-02
23 -1.50185D-02 -5.21788D-01 -9.88297D-02 1.98833D-01 1.31331D-01 -3.91036D-01 -5.75520D-02 -4.64481D-02 1.12473D-01 4.54134D-02
24 -6.42569D-02 3.25043D-01 -5.45100D-02 1.14746D-02 -6.26951D-01 6.53079D-02 -1.79850D-02 2.12676D-01 5.34363D-02 -1.09988D-01
25 -1.87209D-01 1.32794D+00 3.04697D-01 -1.59900D-01 -9.15426D-01 5.45156D-01 9.70094D-03 4.16906D-01 -2.75789D-02 -8.49677D-02
26 4.18843D-01 -3.07410D-01 -3.28069D-01 7.35492D-04 2.75180D-01 -6.40147D-02 1.24098D-02 -1.27635D-01 -2.41888D-02 4.91568D-02
27 3.37135D-01 -9.78808D-01 8.24822D-02 1.75885D-01 8.54949D-01 -5.10882D-01 -2.37291D-02 -3.39666D-01 3.62540D-02 -5.86884D-02
28 -7.81917D-02 5.65525D-01 -1.96371D-03 -3.88833D-02 -6.29983D-01 2.05684D-01 -1.06800D-02 2.48111D-01 2.66739D-02 -4.95955D-02
29 4.95563D-02 -2.48800D-02 6.40898D-03 -4.87591D-02 1.01687D-01 5.35845D-02 2.59960D-02 -5.19456D-02 -3.63621D-02 -5.35201D-03
30 1.38779D-02 -2.90952D-01 2.63086D-02 -2.29141D-02 4.87835D-01 -4.66675D-02 2.43142D-02 -1.62926D-01 -4.30268D-02 6.42815D-02
31 -8.07186D-02 6.70072D-02 3.88098D-02 5.92726D-02 -8.66070D-02 -8.53069D-02 -1.65373D-02 6.22143D-02 4.91530D-02 4.58181D-02
32 -2.61937D-03 1.34715D-01 -1.28580D-02 -9.05258D-02 -7.54545D-02 2.07899D-01 1.78704D-02 2.59207D-02 -4.43521D-02 5.38550D-02
33 4.65504D-02 -9.00101D-02 1.12190D-01 -3.66812D-02 2.45278D-01 -1.39914D-01 1.34784D-02 -4.26842D-02 2.44077D-02 -8.60836D-02
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35 -9.96363D-02 -5.68357D-01 -1.05312D-01 -7.79186D+01 3.06883D+02
36 -1.60793D-01 -3.01923D-01 -1.40134D-01 -6.27244D+01 1.50469D+02 1.58943D+02
37 -3.47425D-01 3.77073D-01 -2.64261D-01 -3.52564D-01 9.37235D-01 -5.58621D-02 7.84908D+01
38 -5.35765D-02 1.63576D-02 2.91927D-02 7.70502D-03 2.16024D-01 -7.37041D-01 -6.89729D+01 2.40533D+02
39 1.98441D-02 3.49419D-02 4.90964D-02 1.97669D-01 -1.76847D+00 -6.59741D-01 3.98347D+01 -1.16977D+02 1.23218D+02
40 1.07362D-02 1.59110D-01 1.04619D-01 6.92565D-01 -2.31022D-01 -4.12857D-01 4.17760D+00 7.61793D+00 5.16998D+00 9.93625D+01
41 -1.26270D-04 -1.18915D-03 -3.27721D-02 -4.30958D-01 6.71077D-01 7.98388D-01 -1.04910D+01 -1.86589D+01 -1.13467D+01 9.27265D+01
42 8.90571D-03 5.57194D-02 -1.12959D-02 -1.52256D-01 3.39859D-01 -2.52660D+00 7.80517D+00 1.27721D+01 7.84674D+00 4.62454D+01
43 5.17025D-01 1.69389D-01 -2.36138D-02 -2.39650D-01 4.27361D-01 -2.51831D-01 1.48406D+00 -2.29096D-01 1.05869D-01 -6.38049D+00
44 -3.05150D-01 5.71412D-01 1.39875D-01 3.91237D-01 -5.34681D-01 -3.53377D-01 -2.27982D-01 7.80436D-01 1.24835D-01 6.37240D-01
45 3.81869D-01 -1.06575D-01 -3.75713D-03 -2.34901D-01 2.73687D-01 1.24676D-01 -5.04636D-01 -5.05174D-01 2.35365D-01 4.08145D-01
46 4.18184D-01 -9.91969D-02 1.30027D-03 -4.12890D-01 6.79585D-01 2.70820D-01 1.50625D+00 -8.90065D-03 -7.44955D-02 1.70296D+00
47 -4.32100D-01 2.21961D-01 -3.32927D-01 2.05248D-01 -6.87221D-02 9.00759D-02 -9.70423D-02 2.63164D-01 -4.95502D-01 2.75487D-01
48 1.32341D-01 -7.89847D-02 4.07535D-01 -1.73000D-01 -8.95956D-02 -1.03703D-02 3.23078D-01 -1.39621D-01 3.87370D-01 2.57341D-01
49 -9.98959D-01 1.81814D+00 3.79986D-01 -5.06825D-01 8.66832D-01 7.36086D-01 -1.69622D-01 -3.07631D-02 -5.21120D-02 -2.79019D-01
50 1.04822D+00 1.17266D+00 1.59305D+00 -9.87661D-01 2.36799D+00 1.09089D+00 -1.09152D-01 -1.75841D-01 1.12936D-02 -2.04238D-01
51 9.21361D-02 1.92348D+00 -1.98224D+00 -4.30431D-02 3.60878D-01 6.31091D-01 -1.09262D-01 -1.47318D-01 9.22839D-02 -1.22367D-01
52 -4.11070D+01 6.06982D+00 -4.16969D+01 -1.36193D-01 1.00594D-01 -9.85888D-02 -5.11465D-01 9.90237D-03 8.74675D-02 1.83572D-01
53 1.36615D+00 -1.07088D+01 1.21652D+01 4.51444D-02 1.54080D-01 4.68017D-02 1.56053D-01 -2.99871D-02 2.15186D-02 3.07259D-02
54 -4.84266D+01 2.23580D+01 -8.41732D+01 -5.68449D-02 4.21572D-02 8.98333D-02 2.20183D-01 -2.91054D-02 -2.99170D-02 -4.44465D-02
55 -2.28281D+01 -2.38481D+01 8.11359D+00 3.50949D-01 -4.40497D-01 -1.82417D-01 2.14732D-02 -1.62108D-02 2.01486D-02 3.35214D-01
56 -2.86030D+01 -8.97447D+01 4.43868D+01 4.54500D-02 -2.16867D-01 -1.63154D-01 5.78954D-02 3.65023D-02 2.49419D-02 -9.75689D-02
57 6.74711D+00 3.30560D+01 -2.20771D+01 1.08012D-01 -2.93111D-01 -1.90023D-01 -2.13161D-01 4.69159D-02 2.73209D-02 -8.99828D-02
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 2.37716D+02
42 9.74636D+01 1.04155D+02
43 1.09469D+00 1.16910D+00 9.43169D+01
44 7.25468D-01 -3.22904D-01 8.61736D+01 2.56151D+02
45 4.72801D-01 9.94741D-01 3.83188D+01 8.13367D+01 8.51014D+01
46 -3.82168D-01 -1.01884D-01 3.01301D+00 -3.38681D-01 -1.19481D+01 7.15642D+01
47 4.74241D-01 6.43475D-01 7.68307D+00 -1.34970D+00 -2.67329D+01 -8.10610D+00 5.38861D+01
48 3.50692D-01 5.82272D-01 2.39504D+00 -1.29460D+00 -1.07648D+01 -6.46553D+01 2.00206D+01 3.06520D+02
49 8.07075D-02 -1.22039D-01 3.91569D-01 -7.09637D-01 2.46535D-01 1.72499D-01 2.60011D-01 -8.59723D-02 3.41240D+02
50 2.35760D-01 -2.69938D-02 2.14385D-01 -6.63020D-01 2.05601D-01 2.06097D-01 -7.36793D-02 2.99080D-01 1.43974D+02 1.25985D+02
51 1.56655D-02 8.92593D-03 -1.21129D-01 -2.20198D-01 -3.38290D-01 -8.79117D-02 2.12226D-01 2.88198D-02 -4.76113D+01 -6.39642D+00
52 6.81690D-02 8.09243D-02 1.50177D-01 1.68218D-01 7.01062D-02 2.45289D-01 -3.44588D-01 -2.76097D-01 -2.08066D-01 -1.00279D+00
53 -9.19013D-03 -1.47976D-03 -7.25820D-03 2.84053D-01 1.01252D-01 -6.45778D-02 -3.29707D-02 -2.76465D-01 -1.09391D+00 3.06968D+00
54 -3.44318D-02 -3.65381D-02 -2.51978D-02 6.47688D-02 -4.91358D-02 4.78363D-02 -2.99707D-02 4.84221D-01 -1.28579D+00 9.60980D-01
55 1.35866D-02 3.33381D-02 -4.86818D-01 1.07482D+00 2.60399D-01 -2.52881D-01 -3.62966D-02 -6.07410D-01 -9.46190D-01 -3.35302D-01
56 -7.31818D-02 3.37013D-02 -1.33351D-01 2.28422D-02 -8.48584D-01 -3.97916D-01 5.43397D-01 -4.20481D-01 -2.16055D-01 -1.15730D-01
57 -6.11493D-02 3.76116D-02 3.27394D-01 -5.97831D-01 4.23265D-01 -2.20914D-01 -5.96612D-01 -6.31651D-01 1.05515D+00 1.60586D+00
51 52 53 54 55 56 57
----- ----- ----- ----- -----
51 4.34820D+01
52 3.19911D-01 1.70098D+02
53 -2.68724D+00 -2.66484D+01 4.81245D+01
54 -1.78094D+00 1.74777D+02 -7.40986D+01 3.19243D+02
55 -9.30109D-01 7.20663D+00 2.01926D+01 -8.08967D+00 9.62564D+01
56 2.52261D+00 -2.28300D+00 -6.31838D+00 -2.84032D+00 1.02430D+02 3.39930D+02
57 3.22704D+00 1.08971D+01 3.06359D+01 -1.39970D+01 -3.74582D+01 -1.55884D+02 1.00275D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -49.37 -43.37 -19.31 6.87 27.80 41.36
1 0.01759 0.04799 -0.06490 -0.03367 0.01696 0.05896
2 0.03975 -0.04458 0.00587 0.03163 -0.05840 0.08125
3 0.04987 -0.03039 -0.03907 -0.09285 0.02726 0.03010
4 -0.02342 0.04764 -0.04671 -0.00105 0.00558 0.07581
5 0.03318 -0.03329 0.02656 0.03071 -0.03030 0.07830
6 0.02510 -0.01197 -0.00260 -0.08486 0.06794 0.03104
7 -0.04099 0.06901 -0.05415 -0.00008 -0.01117 0.09853
8 0.03635 -0.04032 0.01171 0.03197 -0.05148 0.08116
9 0.00921 0.01196 0.02478 -0.08685 0.10532 0.03557
10 -0.05303 0.01984 -0.01866 0.03654 0.01693 0.06325
11 0.01815 -0.01209 0.06458 0.02956 0.02473 0.07430
12 0.01554 -0.02422 0.00354 -0.07158 0.06669 0.02773
13 -0.05502 0.01760 -0.01778 0.03906 0.01860 0.06132
14 0.04940 -0.01154 0.03773 0.04041 0.04258 0.02966
15 -0.03023 -0.05259 0.02909 -0.02858 0.07982 0.01993
16 -0.00374 0.03069 -0.04966 0.02262 0.02504 0.03321
17 0.07351 -0.01975 -0.00721 0.05116 0.02369 0.00319
18 -0.04112 -0.07734 -0.00664 0.00096 0.04637 0.00823
19 0.03748 0.04652 -0.06553 -0.01126 0.01238 0.04502
20 0.08448 -0.03513 -0.04762 0.05770 -0.01605 0.00354
21 -0.03357 -0.07169 -0.00501 -0.00675 0.04784 0.01032
22 0.00518 0.02972 -0.06648 0.04371 0.04738 -0.01188
23 0.05739 -0.01685 0.01716 0.04492 0.03016 0.02272
24 -0.00150 -0.08735 -0.07090 -0.01022 -0.00849 0.00231
25 0.02564 0.03220 -0.07886 0.03558 0.04432 -0.02431
26 0.03823 -0.02181 0.02678 0.03936 0.00984 0.05796
27 0.05050 -0.08170 -0.10254 -0.04780 -0.04428 -0.00054
28 -0.01376 0.02348 -0.06673 0.07342 0.07071 -0.03581
29 0.06687 -0.00733 0.02982 0.04611 0.06097 -0.00080
30 -0.03296 -0.10310 -0.08363 0.02031 -0.01493 -0.00001
31 -0.01716 0.02554 -0.04457 0.03147 0.02930 0.03183
32 0.10268 -0.00880 -0.02245 0.06008 0.05248 -0.04164
33 -0.11011 -0.10172 0.01929 0.04634 0.06529 0.00062
34 0.02639 0.03722 -0.07025 -0.01701 0.02577 0.03097
35 0.03725 -0.03660 0.01942 0.03121 -0.03595 0.07618
36 0.05862 -0.04780 -0.06139 -0.08307 -0.00093 0.02239
37 -0.08664 0.00987 0.00990 0.04597 0.01416 0.08791
38 0.00130 -0.00435 0.08948 0.02620 0.04123 0.08944
39 0.00911 -0.00551 0.02670 -0.08279 0.09492 0.03739
40 -0.04816 0.01137 -0.02717 0.05599 0.02907 0.03445
41 0.00123 -0.00537 0.08907 0.02519 0.03678 0.09191
42 0.04291 -0.02854 -0.03488 -0.08186 0.03228 0.02197
43 -0.06235 0.02470 -0.00681 0.02167 0.00469 0.09056
44 0.06251 -0.01570 0.01490 0.04640 0.03374 0.01510
45 -0.05573 -0.05028 0.07429 -0.02489 0.11744 0.02436
46 -0.08651 -0.00077 -0.00182 0.06918 0.03048 0.05367
47 0.04215 -0.00073 0.07595 0.03340 0.08271 0.02911
48 -0.03792 -0.05824 0.03041 -0.01996 0.07989 0.01778
49 -0.02912 0.02044 -0.05646 0.07234 0.06700 -0.01910
50 0.08567 -0.00334 0.01725 0.05079 0.07134 -0.02765
51 -0.08544 -0.11106 -0.04862 0.04657 0.02020 0.00321
52 0.02830 0.04227 -0.06259 0.00617 0.02051 0.03082
53 0.09711 -0.02025 -0.05849 0.07322 0.05186 -0.05063
54 -0.14024 -0.11458 0.02364 0.06531 0.07069 -0.00057
55 -0.05381 0.01414 -0.02160 0.03587 0.01885 0.05653
56 0.11694 -0.00054 -0.01601 0.05952 0.06306 -0.05440
57 -0.10645 -0.09241 0.05138 0.04859 0.08101 -0.00908
7 8 9 10 11 12
Frequency 75.18 94.14 108.99 150.57 199.15 243.31
1 0.05368 0.07339 -0.14582 -0.09386 -0.00679 -0.06373
2 0.02199 0.00001 -0.02753 0.07838 0.01946 -0.00435
3 0.02642 0.01302 -0.05694 0.07396 -0.06092 0.03647
4 -0.01788 -0.01719 -0.02580 -0.02598 -0.00346 0.00151
5 0.00843 0.01286 -0.01328 0.04958 0.06265 -0.00760
6 -0.01861 0.00932 0.00459 0.02649 0.01165 0.04323
7 -0.13488 -0.11107 0.00272 0.02277 -0.04496 -0.05378
8 0.01169 -0.00285 -0.01933 0.07828 0.02607 -0.01048
9 -0.07575 0.00343 0.03167 -0.01905 0.07380 0.02592
10 0.05222 0.00108 0.04006 -0.02583 0.00572 0.01997
11 -0.01156 0.04104 0.01843 -0.04784 0.12210 -0.01964
12 0.00795 0.01162 0.02245 0.04151 0.00590 0.03519
13 0.05678 0.00149 0.04229 -0.02519 -0.00172 0.01923
14 -0.00512 0.01429 0.03103 -0.03730 -0.01997 -0.07241
15 0.05866 0.00217 0.05613 0.04058 -0.05175 -0.12506
16 0.05075 0.01282 0.05971 0.00931 -0.02658 0.04390
17 -0.03362 -0.00685 -0.00274 -0.04433 -0.01780 0.01455
18 0.02510 -0.03699 -0.00668 0.00085 -0.02185 -0.02266
19 0.06816 0.04371 0.13305 0.01665 -0.05136 -0.00410
20 -0.05839 -0.01793 -0.01363 -0.08579 0.00031 0.08357
21 0.03143 -0.02995 0.01013 0.00736 -0.02828 -0.03962
22 0.02504 0.00409 0.01400 0.04064 0.02302 0.02290
23 -0.01184 -0.01125 0.00501 -0.04415 -0.04952 0.03232
24 -0.00648 -0.01783 0.02481 -0.03563 0.00552 -0.00055
25 0.04000 -0.03242 0.01374 0.03202 0.05590 0.00041
26 -0.01875 0.03918 0.03217 -0.04405 -0.10504 0.09072
27 0.03928 -0.08802 0.05582 -0.07357 0.05339 -0.01880
28 -0.02257 0.04806 -0.01932 0.07688 0.04446 -0.01095
29 0.02063 -0.08266 -0.03054 -0.02875 -0.02209 0.00406
30 -0.09393 0.10813 0.02609 -0.01949 -0.00637 -0.01215
31 0.04524 0.01095 0.04311 0.00838 -0.02211 0.05647
32 -0.04591 -0.01344 -0.02394 0.01049 -0.00158 -0.02978
33 -0.00450 -0.05548 -0.10284 -0.00845 -0.00012 0.03809
34 0.08129 0.06561 -0.08203 -0.12907 0.01236 -0.01944
35 0.01526 0.01549 -0.01466 0.05873 0.03599 0.00234
36 0.05107 -0.01635 -0.04217 0.09788 -0.07404 0.05224
37 0.06901 0.01862 0.05757 -0.02947 0.07490 0.00883
38 -0.02193 0.05886 0.03249 -0.08453 0.17802 -0.01649
39 -0.01880 0.03013 0.03362 -0.01600 0.05463 0.04625
40 0.07319 -0.01363 0.05770 -0.02035 -0.08436 -0.03754
41 -0.02021 0.05933 0.03157 -0.07979 0.18668 -0.00274
42 0.00237 -0.00924 -0.01936 0.09883 -0.03609 0.05996
43 0.04448 0.02078 0.03045 -0.03514 0.09050 0.09580
44 -0.01682 0.00084 0.01503 -0.03893 -0.03399 -0.02870
45 0.10287 0.01453 0.10943 0.05593 -0.11718 -0.32013
46 0.08566 -0.01468 0.05722 -0.03295 -0.05644 -0.11231
47 0.03548 0.03508 0.08888 -0.00981 -0.08734 -0.24057
48 0.06330 -0.00441 0.05526 0.03635 -0.06073 -0.14739
49 -0.01734 0.05543 -0.01396 0.06638 0.01566 0.00986
50 0.00955 -0.09024 -0.04377 -0.01003 0.02058 -0.03468
51 -0.10477 0.12340 -0.01777 0.00253 -0.04017 -0.01641
52 0.05778 0.02962 0.10283 0.02239 -0.04176 -0.00066
53 -0.12268 0.13045 0.00913 0.04816 -0.10878 -0.12996
54 -0.02755 -0.03974 -0.13501 -0.01028 -0.00773 0.05630
55 0.05784 -0.01418 0.02105 -0.02989 -0.00477 0.12098
56 -0.02217 -0.07160 -0.04442 0.01496 0.04573 -0.00475
57 0.05734 -0.20369 -0.16565 -0.02790 0.11825 0.14141
13 14 15 16 17 18
Frequency 270.43 334.31 338.27 406.72 472.85 543.17
1 -0.00384 0.00157 -0.02630 0.04320 -0.01934 0.00707
2 0.00249 0.00051 0.00282 0.00720 -0.01806 0.00938
3 -0.01459 -0.00198 0.04710 -0.06270 0.08890 0.03133
4 -0.00046 -0.00307 0.00074 -0.06367 -0.02503 -0.05322
5 0.01051 -0.00117 -0.01550 0.03643 -0.07000 -0.00611
6 0.00151 -0.00075 0.01678 -0.02409 -0.01234 -0.02052
7 -0.00776 0.00283 -0.00447 0.01786 0.04179 0.01467
8 0.00416 -0.00149 -0.00537 0.02058 -0.02687 -0.00798
9 0.01321 0.00433 -0.00837 0.05001 -0.08500 0.00857
10 -0.00165 -0.00791 0.00145 -0.12457 -0.03690 -0.06060
11 0.01411 0.00681 -0.00690 -0.01584 0.10308 0.02550
12 -0.00006 -0.00421 0.00349 -0.03283 -0.02467 -0.03706
13 -0.00346 -0.00653 0.01253 -0.08661 -0.03015 -0.01351
14 -0.03586 0.02207 0.13018 -0.01826 -0.02162 0.03404
15 -0.01839 0.00653 -0.04385 0.03540 0.01305 -0.01468
16 0.00999 0.01638 -0.02696 0.02423 -0.00985 0.07837
17 -0.01189 -0.01007 0.05331 -0.01654 -0.02396 0.05650
18 0.01085 -0.04889 -0.11144 0.00466 0.00257 0.02563
19 0.02237 -0.05945 -0.07548 0.04594 -0.00505 0.12905
20 0.00050 -0.06647 0.05027 -0.04046 -0.03689 0.11894
21 0.00833 -0.05594 -0.12055 0.01096 0.00476 0.02700
22 0.00153 0.02427 -0.01315 0.05239 0.02449 -0.02298
23 -0.00901 -0.01676 0.01884 0.01684 0.00071 -0.00658
24 0.00698 -0.04227 -0.05625 -0.00113 -0.00433 0.05574
25 0.00593 0.03073 0.03299 0.04194 0.01987 -0.02588
26 -0.01417 0.04092 -0.03920 0.07925 0.04477 -0.11012
27 0.02241 0.03247 0.03834 0.02257 0.01738 -0.05937
28 -0.02082 -0.06365 0.02564 0.02120 0.02789 -0.06251
29 0.03386 -0.14225 -0.00409 -0.00312 0.00180 -0.00034
30 -0.05643 -0.03897 0.00992 -0.01695 -0.01101 0.01313
31 0.02027 0.02793 0.00634 0.04032 -0.00998 0.12978
32 -0.01431 0.11083 -0.09674 -0.09121 -0.02355 0.01291
33 0.05492 0.07181 0.04546 0.01199 -0.00152 0.00434
34 0.00642 0.02513 -0.02158 0.05729 -0.02730 -0.09773
35 0.00497 0.00679 -0.01103 0.03671 -0.04612 -0.01542
36 -0.01492 0.00322 0.07240 -0.10283 0.12436 0.01642
37 0.02383 -0.00940 -0.11088 -0.08083 0.12014 -0.02751
38 0.02831 0.01170 -0.05005 -0.03594 0.31718 0.06338
39 0.00701 0.00472 0.00179 -0.09228 0.22785 0.00382
40 -0.03531 -0.00481 0.08250 -0.13190 -0.15083 -0.06072
41 0.03221 0.01043 -0.06073 -0.03353 0.29740 0.05642
42 -0.00312 -0.01374 0.02752 0.00946 -0.28410 -0.09494
43 0.03237 -0.02765 -0.03534 -0.15050 -0.00409 -0.05497
44 -0.02959 -0.00143 0.10712 -0.00762 -0.04091 0.07099
45 -0.07656 0.08842 0.06507 0.07828 0.03338 -0.06346
46 -0.03492 0.01441 0.00586 -0.05890 -0.01788 -0.02869
47 -0.09446 0.11250 0.26055 0.04323 -0.00608 0.00826
48 -0.02401 0.00550 -0.05513 0.03856 0.01508 -0.01601
49 0.03904 -0.01822 0.03236 0.03854 0.02494 -0.03635
50 -0.03716 -0.26310 -0.00137 -0.02451 0.01286 -0.06555
51 0.12680 -0.13342 0.06410 0.00381 0.00684 -0.02492
52 0.03523 -0.03501 -0.11667 -0.00417 -0.01440 0.10396
53 0.60495 0.15942 -0.02846 -0.12361 -0.01809 -0.01816
54 0.16347 0.12152 0.13819 0.03555 0.00264 0.01718
55 -0.07493 -0.02158 0.14406 0.11451 -0.00598 0.15480
56 -0.25736 0.14691 -0.18738 -0.10759 -0.02526 0.02658
57 -0.55663 0.11448 -0.05039 0.02928 -0.00291 0.04842
19 20 21 22 23 24
Frequency 594.26 641.03 732.58 764.24 801.22 833.30
1 -0.00689 -0.00446 -0.02780 0.02713 -0.02265 -0.03227
2 0.08439 0.00138 0.00432 -0.05400 0.04715 -0.08495
3 0.06722 0.01491 -0.01043 0.01699 -0.01438 0.02048
4 -0.03990 -0.00028 0.11791 -0.14037 0.10536 -0.00773
5 0.00472 -0.00356 0.00541 -0.00351 -0.01237 0.02644
6 -0.06118 -0.00742 0.03441 -0.00273 -0.02363 0.07451
7 -0.01360 0.00194 -0.03100 0.03627 -0.01613 -0.00345
8 -0.07451 -0.00929 -0.00589 0.03999 -0.05867 0.08044
9 0.10878 -0.00080 -0.00715 -0.00737 -0.00950 0.00874
10 0.02128 0.00614 -0.01494 0.00167 -0.03883 -0.03130
11 -0.01377 0.01659 0.00323 0.03084 0.03310 -0.01173
12 -0.14234 -0.01094 -0.02223 0.02104 -0.00401 -0.09508
13 0.05121 0.00310 -0.03528 0.04832 -0.04204 0.04493
14 -0.01261 0.05771 0.02403 0.06949 0.06112 -0.00965
15 -0.02265 -0.00876 -0.05477 -0.02644 0.02365 -0.03714
16 -0.00900 -0.02270 -0.00303 0.00072 0.01400 0.02140
17 -0.02788 0.07820 -0.02152 -0.02026 0.01908 0.00242
18 0.00279 0.10810 -0.01161 0.00581 0.07647 0.04148
19 -0.02764 -0.01887 -0.01041 -0.01047 0.07500 -0.00556
20 -0.01875 0.12057 0.15434 0.03344 -0.11510 -0.02700
21 -0.00239 0.10539 -0.03292 -0.00264 0.10324 0.03946
22 -0.00035 0.08196 0.05606 0.00447 -0.05229 -0.02388
23 -0.01298 0.02135 -0.09956 -0.10619 -0.04159 0.01264
24 0.00114 0.05307 0.14384 0.05255 -0.07404 -0.05350
25 -0.00754 0.07726 -0.03934 -0.06571 -0.05179 -0.00524
26 0.02421 0.00087 0.02759 0.04019 0.01198 -0.01319
27 0.01155 -0.05754 -0.02813 0.02447 0.04445 0.00492
28 0.01901 -0.03852 0.01021 0.05717 0.06304 0.00617
29 0.00526 -0.06552 0.01036 -0.01651 -0.04141 -0.01076
30 -0.00646 -0.02804 -0.04330 -0.05328 -0.03027 0.01301
31 -0.01937 -0.10239 0.00514 -0.00011 0.03474 -0.01168
32 0.00681 -0.03865 -0.00368 0.01376 0.01113 0.02039
33 -0.00563 -0.00323 -0.00132 0.00363 0.01041 0.02341
34 -0.10899 -0.01730 0.09422 -0.04308 0.10713 0.49229
35 0.01011 -0.00816 0.00745 -0.01024 0.00064 0.01869
36 0.13816 0.02407 0.04777 -0.08595 0.13140 0.11673
37 0.04868 -0.07268 -0.07489 -0.11638 -0.15842 -0.00818
38 -0.02651 -0.03029 0.02287 -0.07674 -0.01689 0.01349
39 -0.18266 -0.03878 0.04452 -0.08359 -0.01219 -0.07111
40 0.05906 0.08533 -0.08980 0.19820 0.00744 -0.09803
41 -0.03098 -0.03921 0.01187 -0.07403 -0.03876 0.01439
42 -0.14643 0.01911 0.03347 0.02674 0.09010 -0.08007
43 0.00737 0.04098 -0.13969 0.18260 -0.00468 -0.05567
44 -0.03048 0.09483 -0.03865 0.04899 0.13657 -0.00162
45 0.07152 -0.14493 0.22564 -0.12666 -0.21058 0.05483
46 0.17568 -0.00865 0.10353 -0.07003 -0.09567 0.23378
47 0.03791 -0.11468 0.28850 -0.04226 -0.18265 0.02720
48 0.00620 0.00173 -0.03384 -0.04993 0.02748 0.00989
49 0.00593 0.00813 0.00678 0.00748 -0.00009 -0.04008
50 0.03302 -0.17440 0.02925 0.09921 0.09153 0.06303
51 0.01032 -0.10765 0.00952 0.03318 0.02522 -0.06026
52 0.00600 0.01839 -0.01133 0.03287 0.13128 0.14812
53 0.01827 -0.08460 0.01186 -0.00177 -0.07552 -0.10680
54 -0.02014 -0.09431 0.01435 -0.02100 -0.07174 -0.11257
55 -0.05356 -0.02673 -0.01147 -0.02468 0.06615 0.02976
56 0.01588 -0.13095 0.01613 0.02158 -0.03223 -0.07024
57 -0.01055 -0.14200 0.02804 0.00485 -0.05713 -0.13116
25 26 27 28 29 30
Frequency 854.78 864.93 902.11 929.96 972.97 1030.81
1 0.02479 0.01008 -0.00048 -0.00356 0.01544 0.00272
2 0.01125 -0.06048 -0.00962 0.00749 0.06538 -0.00535
3 -0.00909 0.02802 0.00002 0.00352 -0.04029 0.00348
4 -0.00355 0.07065 -0.00556 0.00733 -0.04598 -0.01705
5 0.00159 0.01703 0.00512 -0.00868 -0.02996 0.00502
6 0.00730 0.05901 0.01546 -0.02019 -0.00245 0.01272
7 -0.00770 -0.02748 -0.00284 0.00569 0.00909 -0.00213
8 0.00549 0.03792 0.01803 -0.02421 -0.02150 0.02156
9 0.00431 -0.01320 0.00760 -0.01358 -0.00215 0.01548
10 0.01659 -0.03702 0.02129 -0.04422 -0.05453 0.11582
11 -0.05570 0.02754 -0.03464 0.06770 -0.05942 -0.04686
12 0.02125 -0.06600 -0.01435 0.01733 0.08052 -0.02076
13 0.00299 0.01528 -0.00148 0.01198 0.08112 -0.12505
14 -0.03771 0.01978 -0.01216 0.00711 0.04099 0.07125
15 -0.00575 -0.03053 0.01014 -0.01868 -0.09577 -0.04043
16 0.03603 -0.01029 -0.01022 0.02980 0.01720 -0.03590
17 0.06182 -0.03855 0.06470 -0.10121 -0.04201 -0.07539
18 -0.01182 0.05194 0.02219 -0.03416 0.07373 0.03674
19 -0.02934 -0.01847 0.04348 -0.03888 -0.08516 -0.12513
20 0.10539 -0.10937 0.10004 -0.12551 0.02035 -0.15045
21 -0.02870 0.05616 0.02687 -0.04399 0.04595 0.02889
22 -0.01865 -0.01108 -0.01809 0.01941 -0.01239 0.01214
23 -0.02391 0.02778 -0.00985 0.01390 0.02055 -0.00104
24 -0.01088 -0.02939 -0.01621 0.00528 -0.03177 -0.00647
25 -0.02641 0.01599 -0.01404 0.03058 0.00602 0.01688
26 0.00576 0.00850 -0.00494 -0.00662 -0.00454 0.00322
27 0.01950 0.01928 0.02013 -0.01138 0.00559 -0.00304
28 0.02996 0.00320 0.00986 -0.05142 0.00501 -0.01901
29 -0.02522 -0.00281 -0.00995 0.04707 -0.00361 0.01370
30 -0.02021 0.00358 -0.05804 0.01965 0.00304 0.01373
31 -0.04362 0.02685 -0.00566 -0.02518 -0.00506 0.04542
32 0.05488 -0.01997 0.00335 0.05795 -0.02415 -0.00303
33 0.05273 -0.01811 -0.04195 0.03756 -0.00279 0.01462
34 -0.38073 -0.61684 0.04370 -0.00256 0.04115 0.02558
35 -0.00120 -0.06253 0.01611 -0.01853 0.06260 0.02157
36 -0.19225 -0.28390 -0.01607 0.04460 -0.02521 -0.03117
37 0.16762 -0.15786 0.11723 -0.21720 -0.10664 0.19759
38 0.06621 -0.02742 0.03188 -0.06191 0.07332 0.02748
39 0.12693 -0.08338 0.03492 -0.08768 0.32273 0.04679
40 -0.13446 -0.01174 -0.04764 0.07469 -0.18803 0.14854
41 0.08395 -0.03487 0.03992 -0.07443 0.07297 0.03976
42 -0.09661 0.02413 -0.08609 0.16575 -0.04188 -0.21197
43 -0.13215 -0.00884 -0.08904 0.16018 -0.04649 -0.16584
44 -0.01171 0.01841 0.03580 -0.09092 0.03629 0.10272
45 0.08102 0.00035 -0.00687 0.05863 0.06025 -0.08055
46 0.02956 0.15165 0.05438 -0.03208 0.16310 -0.24170
47 0.10540 -0.01630 -0.02786 0.04852 0.16264 0.07777
48 -0.00955 0.00883 0.02671 -0.03280 -0.07951 -0.07080
49 -0.03909 0.02036 0.28147 0.11011 0.01882 0.00323
50 0.09605 -0.03393 -0.35698 -0.17764 -0.02796 -0.01370
51 -0.04939 0.02244 0.70358 0.36455 0.02380 0.04844
52 0.16388 0.03614 -0.09949 0.20845 0.15189 0.25736
53 -0.30847 0.09403 -0.03403 -0.29736 0.08796 -0.05534
54 -0.17286 0.00469 0.01808 -0.20018 -0.07738 -0.13393
55 0.25260 -0.12150 0.03807 0.09601 -0.26616 -0.10151
56 -0.22371 0.08085 0.08006 -0.09234 0.09903 0.02076
57 -0.30055 0.07997 0.14917 -0.16592 0.06418 -0.03830
31 32 33 34 35 36
Frequency 1047.03 1095.87 1170.76 1180.09 1245.22 1263.12
1 0.00098 0.00191 -0.00579 -0.00635 0.00205 -0.00348
2 -0.02076 0.02884 -0.05784 -0.00953 -0.01080 -0.04867
3 0.01726 -0.01949 0.02895 -0.00031 0.00083 0.01654
4 -0.03180 0.00580 0.02554 0.04767 -0.01154 0.03397
5 0.01079 -0.02063 0.06518 0.01346 0.01357 0.06615
6 -0.04991 0.04018 -0.10137 0.00211 -0.02525 -0.10070
7 0.01460 -0.00425 -0.00257 -0.01088 0.00189 -0.01078
8 -0.01816 0.00358 0.00154 0.00838 0.00414 0.02724
9 -0.00897 0.00026 0.00989 0.00493 0.00499 0.02743
10 0.04712 -0.03742 -0.03226 -0.06483 0.02721 -0.01415
11 0.08017 -0.03955 -0.02971 -0.02387 -0.01406 -0.05261
12 0.04543 -0.01012 0.02707 -0.02187 0.00694 0.01433
13 -0.03446 0.04810 0.07158 0.02969 -0.01998 -0.00095
14 -0.07406 -0.00050 0.04596 -0.00451 0.02895 0.02172
15 -0.04811 0.03815 0.02439 0.06074 -0.01321 -0.03309
16 -0.07855 -0.17887 -0.03903 0.01702 -0.03189 -0.00859
17 0.04263 0.02131 -0.00063 -0.00211 -0.04985 -0.04760
18 0.06700 -0.01284 -0.02653 -0.02929 -0.02746 0.07702
19 -0.20387 -0.24244 -0.15808 -0.21861 0.06069 0.12815
20 0.23954 -0.03668 -0.14064 0.38596 -0.20116 0.08865
21 0.01801 -0.01790 -0.03234 -0.11801 0.01115 0.08774
22 -0.02216 0.02723 0.01877 -0.02616 -0.03174 -0.01213
23 0.02874 -0.02670 -0.03916 0.06268 0.13629 0.00434
24 -0.03316 0.01673 0.01654 0.02135 0.09648 -0.02788
25 -0.00165 0.01932 0.01416 -0.02102 -0.05511 0.01132
26 0.00100 0.01298 0.01372 -0.01118 -0.02441 0.00490
27 0.01031 -0.01001 -0.00678 0.00707 0.00836 0.00272
28 0.01950 -0.01928 -0.02042 0.03639 0.07204 -0.00323
29 -0.02632 0.00258 0.01153 -0.01645 -0.01592 -0.00445
30 -0.01141 0.00243 0.00681 -0.02258 -0.04035 0.00648
31 0.06729 0.09426 0.01339 0.00324 0.00796 -0.00188
32 -0.01087 0.02242 -0.00376 -0.02695 0.01226 0.03009
33 -0.01466 -0.02195 0.00211 0.02307 0.00009 -0.03202
34 0.00371 0.03070 -0.04842 0.00476 0.01365 -0.03699
35 -0.05996 0.05535 -0.13051 -0.02463 -0.04072 -0.12738
36 0.08087 -0.04852 0.13039 0.03044 0.05826 0.13286
37 0.00358 -0.11044 0.32318 0.11140 -0.04843 -0.06970
38 -0.08330 0.03842 0.02109 0.01299 0.00647 0.05454
39 -0.18956 0.15995 -0.10274 -0.06604 0.08369 0.21624
40 0.00718 0.05260 -0.42311 0.10350 -0.12104 0.04638
41 -0.04417 -0.00462 0.06909 -0.02133 0.02832 0.00689
42 0.31135 -0.16385 0.22782 -0.18538 0.07127 -0.14689
43 -0.08841 0.20175 -0.12787 0.27051 -0.00318 0.29076
44 -0.16299 -0.05401 0.20625 -0.09552 0.01434 -0.16873
45 0.24376 -0.00776 -0.15682 0.02040 -0.00823 0.11394
46 0.07284 0.11715 -0.04624 -0.37404 0.18851 -0.21151
47 0.21042 -0.17900 -0.05172 0.06106 -0.13378 0.16978
48 -0.03559 0.07035 0.00089 -0.04966 0.05510 -0.09727
49 0.00684 -0.02136 -0.02233 0.07533 0.19729 -0.02462
50 -0.00884 0.02341 0.03529 -0.12303 -0.34943 0.03838
51 -0.02216 0.01317 0.05547 -0.06005 -0.24824 0.00391
52 0.15960 0.08928 0.10491 0.25690 -0.03013 -0.27012
53 0.00975 -0.05999 0.00241 0.00009 -0.05861 0.00683
54 -0.06520 -0.03315 -0.05482 -0.13540 0.00471 0.13783
55 0.00960 0.21838 -0.07483 -0.29589 0.09726 0.29539
56 0.00691 -0.05292 0.02506 0.07272 -0.05690 -0.06796
57 -0.03108 -0.09760 0.00035 0.01789 -0.07162 -0.02554
37 38 39 40 41 42
Frequency 1305.27 1345.01 1368.51 1379.53 1392.49 1423.67
1 -0.00133 -0.00206 -0.00436 -0.00416 -0.00404 0.02604
2 0.03622 -0.00880 0.00495 0.00452 -0.00281 0.02630
3 -0.01056 -0.00049 0.00822 0.01593 0.01031 -0.07138
4 -0.00398 0.02191 -0.00586 -0.02039 0.00062 -0.02853
5 -0.04646 0.01386 -0.00700 -0.00196 -0.00103 -0.06754
6 0.08813 -0.02305 0.01108 0.01113 -0.00528 0.07098
7 0.00581 -0.00520 0.00184 0.00587 -0.00063 -0.00301
8 -0.03013 0.00931 -0.00604 -0.01547 0.00049 0.04627
9 -0.02671 0.00764 -0.00334 -0.00623 0.00172 0.00478
10 -0.05142 -0.05110 0.02800 0.07038 0.01259 0.02634
11 0.00282 0.01412 0.01812 -0.02379 0.01947 0.00400
12 0.01408 0.03510 -0.03740 -0.06955 -0.02538 -0.04599
13 0.03229 0.03263 0.04639 -0.02115 0.09485 0.01884
14 0.03340 -0.05977 -0.02080 0.00353 -0.05399 -0.00784
15 -0.03452 -0.03301 0.03888 0.01720 0.01644 0.01434
16 -0.02971 0.02156 0.05646 0.01251 -0.09457 0.00025
17 -0.03644 0.10073 -0.04407 0.07228 -0.01306 -0.00682
18 0.05180 0.00544 0.04248 0.00135 -0.01244 0.00465
19 0.08517 -0.19682 -0.59154 -0.01170 0.50682 -0.03935
20 -0.09094 -0.64220 0.07800 -0.29044 0.02836 -0.05068
21 0.08432 0.05869 -0.08765 0.04366 0.09365 0.00383
22 -0.00212 0.01232 0.00540 0.00648 -0.01204 -0.00804
23 0.02094 0.00483 -0.00412 -0.00294 0.01092 0.02761
24 0.00413 0.03336 -0.00724 0.01089 0.00907 0.02072
25 -0.00559 -0.02317 -0.01670 -0.00594 0.01125 0.00897
26 -0.00495 -0.00667 -0.00538 -0.00438 0.00457 0.00208
27 0.00150 0.00102 0.00644 -0.00027 -0.00248 -0.00865
28 0.00893 0.00653 0.00484 -0.00104 0.00528 0.00209
29 -0.00201 0.00144 0.01990 -0.00449 -0.00312 -0.02435
30 -0.00258 -0.00734 0.00922 -0.00444 -0.00444 -0.01378
31 0.00170 -0.00622 -0.00461 -0.00240 0.00913 0.00191
32 0.02238 -0.01523 0.01616 -0.01578 0.00746 0.00463
33 -0.02303 -0.00791 -0.04530 0.00472 0.02196 -0.00575
34 0.03826 0.00270 0.06024 0.05927 0.03999 -0.19699
35 0.11502 -0.05419 0.10991 0.15972 0.09238 -0.45679
36 -0.12115 0.07122 -0.12070 -0.19235 -0.10304 0.54894
37 0.48446 0.03442 -0.21512 -0.21583 -0.20930 -0.06239
38 -0.07558 0.01826 0.00038 -0.02897 0.00423 0.01241
39 -0.43022 -0.00376 0.07702 0.08704 0.08240 0.01688
40 -0.11133 0.34264 -0.06399 -0.44707 0.02089 -0.12152
41 0.02490 -0.06011 0.00800 0.08047 -0.00796 -0.00633
42 0.01757 -0.19378 0.06593 0.21082 0.01417 0.10695
43 0.12630 -0.08733 -0.27291 0.41109 -0.35072 -0.01565
44 -0.02677 -0.04031 0.17699 -0.19954 0.16128 0.02815
45 0.01638 0.05421 -0.10582 0.05666 -0.04757 -0.03429
46 -0.18683 -0.11573 -0.23434 -0.23080 -0.38433 -0.15440
47 0.17489 0.18964 0.06078 0.16364 0.18426 0.08428
48 -0.10360 -0.08949 -0.03969 -0.05097 -0.12649 -0.04044
49 0.02890 0.02606 0.07064 -0.01915 0.03027 -0.07236
50 -0.05390 -0.04362 -0.14006 0.03795 -0.05382 0.14475
51 -0.05398 -0.00999 -0.10431 0.04093 -0.03837 0.10896
52 -0.16769 0.04150 -0.22098 0.07889 0.06531 -0.03743
53 0.00064 0.03833 0.01877 0.02752 -0.04858 -0.00369
54 0.08238 -0.02483 0.09750 -0.03632 -0.02996 0.01791
55 0.20414 -0.01964 0.21819 -0.07037 -0.05862 0.01994
56 -0.05099 0.00938 -0.05774 0.02891 0.00397 -0.00129
57 -0.02957 0.02900 -0.04245 0.04408 -0.02189 -0.00368
43 44 45 46 47 48
Frequency 1435.55 1499.85 1505.51 1666.99 1783.02 1819.46
1 0.00816 0.00055 -0.00079 0.00002 -0.00354 -0.00604
2 0.00433 -0.00155 -0.00320 0.00018 0.00341 0.01110
3 -0.01869 -0.00371 0.00058 -0.00032 0.00936 0.01438
4 -0.00616 0.01116 0.00772 0.00018 0.01624 0.04127
5 -0.01876 0.00180 0.01034 -0.00127 -0.05813 -0.19060
6 0.01232 -0.00409 -0.00768 0.00071 -0.03847 -0.09613
7 -0.00177 -0.00203 0.00000 -0.00007 -0.00891 -0.02497
8 0.01682 0.00415 -0.00215 0.00042 0.03814 0.11678
9 0.00382 0.00166 0.00010 0.00001 0.02059 0.05854
10 0.00314 0.03348 0.00968 0.00027 -0.00103 -0.00460
11 -0.00433 0.00149 -0.00072 0.00153 0.00409 0.01232
12 -0.01199 0.06204 0.04144 -0.00161 0.00597 0.01078
13 -0.01025 0.01942 -0.02877 0.00270 0.00414 -0.00616
14 -0.00259 0.02101 -0.05006 -0.00047 -0.00075 0.00271
15 0.00187 -0.01553 0.04093 0.00346 0.00374 -0.00128
16 -0.01277 0.00496 -0.01089 -0.00308 -0.01508 0.00581
17 0.03559 0.01220 -0.01484 -0.02067 -0.01074 0.00340
18 0.00943 -0.00297 -0.00099 -0.01345 0.00031 0.00044
19 0.11019 -0.00713 0.00180 0.02723 0.03990 -0.02386
20 0.04332 -0.01087 0.03272 0.02971 0.04527 -0.01526
21 0.03038 -0.00340 -0.00159 -0.01754 -0.00157 0.00002
22 0.04438 0.00074 -0.01016 -0.00729 0.20067 -0.06700
23 -0.10324 -0.01509 0.00717 0.00935 0.07115 -0.02043
24 -0.07515 -0.00639 0.00884 0.00595 -0.05400 0.02003
25 -0.03483 0.00062 0.00734 0.00242 -0.11751 0.03894
26 0.00895 0.00268 0.00184 -0.00103 -0.04398 0.01236
27 0.01956 -0.00007 -0.00298 -0.00127 0.03104 -0.01104
28 -0.00753 -0.00205 0.00194 0.00172 -0.01903 0.00751
29 0.08378 0.00780 -0.00383 -0.00388 -0.01574 0.00338
30 0.04719 0.00520 -0.00327 -0.00221 0.00045 -0.00193
31 -0.00828 -0.00163 0.00231 -0.06828 -0.00168 0.00143
32 -0.00971 -0.00267 0.00191 -0.02150 -0.00003 -0.00007
33 0.00784 0.00065 0.00003 -0.00426 0.00139 -0.00090
34 -0.08433 -0.01850 0.00422 0.00213 0.00192 0.04636
35 -0.14554 -0.06163 -0.01592 0.00318 0.00894 0.11115
36 0.16091 0.07277 0.02337 -0.00152 -0.05894 -0.13263
37 0.02916 -0.29883 -0.15929 -0.00539 -0.00482 0.03833
38 0.02330 -0.35843 -0.18926 0.00271 -0.01935 -0.01926
39 0.01964 -0.34961 -0.16904 0.00340 -0.02390 -0.05427
40 -0.02796 -0.22087 -0.07230 0.00565 -0.02385 -0.03310
41 -0.01874 0.37090 0.18507 -0.00418 0.01784 -0.00616
42 0.04622 -0.42219 -0.24830 0.00286 0.00188 0.05524
43 0.09916 -0.11012 0.15825 -0.02470 -0.01203 0.02424
44 -0.03354 -0.05247 0.12611 0.01175 0.01545 -0.01043
45 -0.03461 0.29030 -0.56205 -0.00661 -0.02475 -0.00067
46 0.01720 -0.12485 0.27717 -0.00892 0.00218 0.02092
47 0.07242 -0.28188 0.51864 -0.01095 0.01018 0.00099
48 0.00069 -0.01761 0.06135 0.00565 0.00258 0.00680
49 0.26266 0.01587 -0.00622 -0.01429 -0.05267 0.01196
50 -0.51051 -0.03456 0.01022 0.02588 0.14696 -0.03696
51 -0.35838 -0.02527 0.01223 0.00672 0.09621 -0.02931
52 0.07469 0.00787 0.00566 0.43247 0.00251 -0.00136
53 0.01539 0.00542 -0.00238 0.47227 0.00196 -0.00231
54 -0.03958 -0.00337 -0.00371 -0.19929 0.00099 -0.00043
55 -0.00885 -0.00330 0.00508 0.55333 -0.00301 -0.00029
56 -0.00467 0.00159 -0.00373 -0.02932 0.00355 -0.00137
57 0.01526 0.00547 -0.00582 0.38691 0.00915 -0.00516
49 50 51 52 53 54
Frequency 3023.76 3049.38 3062.90 3071.24 3116.97 3420.02
1 -0.00004 -0.00027 0.00007 -0.00028 0.00013 -0.00351
2 -0.00018 0.00002 -0.00059 0.00004 0.00050 0.00995
3 0.00014 0.00005 0.00025 0.00033 0.00001 0.00673
4 0.00027 0.00010 0.00025 0.00073 0.00011 0.00005
5 0.00018 0.00008 0.00103 0.00045 -0.00248 0.00125
6 -0.00078 -0.00015 -0.00083 -0.00068 -0.00001 -0.00022
7 -0.00002 0.00006 0.00009 -0.00001 -0.00019 0.00002
8 0.00010 0.00002 -0.00009 -0.00016 0.00075 -0.00069
9 0.00015 0.00004 0.00005 -0.00011 0.00004 -0.00007
10 -0.00149 0.00888 0.02845 0.02596 -0.00090 -0.00005
11 0.00202 0.00588 0.01172 0.00175 -0.08838 0.00001
12 -0.00195 0.01098 0.03675 0.03525 0.01106 0.00005
13 -0.03352 -0.00934 -0.00515 0.00648 -0.00196 -0.00024
14 -0.03490 -0.03438 -0.02617 0.03852 -0.00652 0.00006
15 0.04463 -0.03183 -0.03205 0.04880 -0.00441 0.00008
16 0.00064 -0.01157 0.00700 -0.00365 -0.00034 0.00197
17 -0.00138 0.00743 -0.00503 0.00348 0.00012 -0.00022
18 -0.00725 0.06281 -0.04072 0.02238 -0.00083 -0.00086
19 -0.01677 0.13902 -0.08565 0.04541 -0.00117 -0.00622
20 0.01167 -0.09414 0.05857 -0.03171 0.00075 -0.00173
21 0.09026 -0.75275 0.47815 -0.26316 0.00781 0.00486
22 0.00031 -0.00060 0.00108 0.00002 -0.00011 -0.01007
23 0.00057 0.00055 0.00040 -0.00022 0.00013 0.00111
24 0.00020 0.00100 -0.00095 0.00033 0.00007 0.00469
25 -0.00017 0.00016 -0.00066 -0.00010 0.00016 0.00378
26 -0.00018 0.00012 -0.00005 0.00011 -0.00026 0.00012
27 0.00002 -0.00020 0.00010 -0.00016 0.00009 -0.00159
28 -0.00002 -0.00012 -0.00017 0.00010 -0.00003 -0.04907
29 -0.00015 -0.00038 0.00020 -0.00011 -0.00002 -0.02882
30 -0.00014 -0.00001 0.00021 -0.00014 -0.00003 0.00414
31 0.00021 -0.00049 0.00042 -0.00027 -0.00000 -0.00293
32 -0.00010 0.00062 -0.00027 -0.00003 0.00002 -0.00108
33 0.00012 -0.00108 0.00106 -0.00074 0.00004 0.00001
34 0.00030 0.00171 -0.00106 0.00202 0.00049 0.04998
35 0.00103 -0.00009 0.00084 -0.00346 0.00164 -0.15668
36 -0.00026 -0.00035 0.00161 -0.00194 -0.00349 -0.10159
37 0.00881 -0.02796 -0.11139 -0.12364 -0.22407 -0.00072
38 -0.03542 0.08366 0.32573 0.35754 0.60734 -0.00053
39 0.02195 -0.04790 -0.19004 -0.21439 -0.37817 0.00104
40 0.00502 -0.07711 -0.22845 -0.18714 0.23430 -0.00068
41 0.01172 -0.16046 -0.47265 -0.38222 0.45948 -0.00052
42 0.00385 -0.08300 -0.24149 -0.19470 0.24767 0.00000
43 0.20893 0.17583 0.12721 -0.19161 0.03300 0.00007
44 0.48843 0.39845 0.29729 -0.43122 0.06910 -0.00399
45 0.21346 0.15697 0.11546 -0.17119 0.02688 -0.00034
46 0.18791 -0.06408 -0.06890 0.11078 -0.00739 0.00025
47 -0.07083 0.01592 0.01557 -0.02792 0.00418 0.00048
48 -0.74909 0.22515 0.26948 -0.41361 0.02671 0.00036
49 0.00171 0.00605 -0.00170 -0.00037 0.00093 0.83910
50 0.00013 0.00092 0.00010 -0.00136 0.00030 0.42264
51 -0.00070 -0.00403 0.00122 -0.00023 -0.00063 -0.10912
52 0.00315 0.00195 -0.00214 0.00152 0.00015 0.02046
53 0.00183 -0.00459 0.00303 -0.00193 0.00006 -0.00713
54 -0.00192 0.00801 -0.00547 0.00354 -0.00039 0.03353
55 0.00391 0.00131 0.00015 -0.00130 0.00043 0.01300
56 0.00059 -0.00130 0.00055 -0.00012 0.00004 0.04363
57 0.00161 -0.00186 -0.00077 0.00180 -0.00021 -0.01893
55 56 57
Frequency 3468.04 3524.94 3600.05
1 0.01684 -0.00014 0.00007
2 -0.04819 0.00050 -0.00020
3 -0.03211 0.00031 -0.00014
4 0.00002 -0.00002 -0.00001
5 -0.00535 -0.00000 -0.00003
6 0.00033 -0.00002 -0.00001
7 -0.00013 0.00001 0.00000
8 0.00284 -0.00002 0.00002
9 0.00035 0.00000 0.00001
10 0.00019 0.00003 0.00004
11 0.00054 -0.00001 0.00001
12 0.00002 0.00005 -0.00000
13 -0.00051 0.00046 -0.00028
14 0.00034 0.00005 -0.00026
15 -0.00006 0.00001 -0.00006
16 0.00036 0.00101 0.00047
17 0.00004 -0.00124 0.00029
18 0.00030 -0.00167 -0.00076
19 -0.00271 0.00364 -0.00185
20 -0.00029 -0.00045 0.00098
21 -0.00219 0.00686 0.00929
22 0.00390 0.00035 -0.00038
23 0.00253 0.00027 -0.00012
24 -0.00057 0.00005 -0.00013
25 -0.00280 -0.00012 0.00013
26 -0.00122 0.00000 0.00004
27 0.00071 0.00003 -0.00002
28 -0.01149 0.00351 -0.00047
29 -0.00572 0.00195 -0.00028
30 0.00161 -0.00036 0.00003
31 -0.00112 -0.04175 -0.01073
32 -0.00121 -0.03036 0.05057
33 -0.00000 -0.01935 -0.05867
34 -0.24755 0.00235 -0.00119
35 0.76596 -0.00781 0.00332
36 0.49514 -0.00502 0.00216
37 0.00125 0.00010 -0.00008
38 0.00017 0.00005 -0.00004
39 -0.00504 0.00007 -0.00003
40 -0.00200 0.00018 0.00007
41 0.00212 -0.00009 0.00020
42 -0.00288 0.00009 0.00006
43 -0.00017 -0.00098 0.00116
44 -0.00448 0.00118 0.00026
45 -0.00005 -0.00171 0.00161
46 0.00246 -0.00054 0.00059
47 -0.00018 0.00104 -0.00112
48 -0.00132 0.00071 0.00133
49 0.16872 -0.05730 0.00728
50 0.09112 -0.03040 0.00395
51 -0.01950 0.00635 -0.00137
52 0.00635 0.36769 0.35403
53 -0.00220 -0.14527 -0.10614
54 0.01042 0.57698 0.54851
55 0.00407 0.18974 -0.20439
56 0.01697 0.57740 -0.59682
57 -0.00891 -0.29442 0.26763
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -49.367 || -0.031 0.146 -0.199
2 -43.366 || 0.087 -0.031 0.107
3 -19.311 || 0.080 0.013 0.131
4 6.874 || 0.022 0.050 0.174
5 27.802 || 0.009 0.190 0.081
6 41.359 || 0.032 -0.150 -0.029
7 75.181 || 0.358 -0.094 0.150
8 94.143 || -0.287 -0.103 0.082
9 108.991 || -0.304 0.058 0.209
10 150.570 || -0.391 0.188 0.338
11 199.152 || -0.111 0.299 -0.148
12 243.308 || 0.240 -0.266 0.076
13 270.428 || 0.072 0.437 -0.357
14 334.313 || -0.334 -0.506 -0.236
15 338.270 || -0.137 0.332 -0.037
16 406.720 || 0.005 -0.159 -0.170
17 472.855 || -0.256 0.012 0.222
18 543.175 || -0.322 0.338 0.137
19 594.261 || -0.236 0.058 -0.260
20 641.034 || -0.268 -0.004 0.149
21 732.579 || 0.417 0.007 0.467
22 764.238 || -0.352 -0.177 0.045
23 801.215 || 0.409 -0.262 -0.206
24 833.297 || 1.138 -0.003 -0.247
25 854.780 || 0.078 0.286 0.629
26 864.935 || -1.401 0.502 0.195
27 902.112 || 0.221 -0.316 1.269
28 929.963 || 1.019 -0.967 -0.132
29 972.971 || -0.175 -0.101 0.351
30 1030.814 || -0.017 -0.067 -0.209
31 1047.026 || -0.433 0.527 -0.006
32 1095.875 || -0.336 -0.654 0.080
33 1170.763 || 0.120 0.605 -0.690
34 1180.091 || -0.267 0.395 -0.134
35 1245.224 || -0.499 0.270 0.108
36 1263.117 || 0.179 0.610 -0.559
37 1305.273 || -0.046 -0.264 0.181
38 1345.009 || 0.488 -0.019 -0.185
39 1368.507 || 0.520 -0.365 -0.468
40 1379.531 || 0.043 0.464 -0.033
41 1392.494 || -0.302 -0.204 -0.257
42 1423.667 || -0.915 -1.170 1.700
43 1435.549 || 1.167 -2.786 -1.227
44 1499.847 || -0.361 -0.283 -0.250
45 1505.510 || -0.175 0.369 -0.204
46 1666.988 || 0.736 0.569 0.256
47 1783.022 || 2.759 -0.094 -1.178
48 1819.456 || 0.084 -2.569 -0.885
49 3023.763 || -0.454 -0.310 0.420
50 3049.384 || -0.270 -0.302 0.144
51 3062.896 || 0.320 -0.165 -0.143
52 3071.242 || 0.222 0.157 0.622
53 3116.966 || -0.014 -0.526 0.018
54 3420.015 || 2.467 0.921 -0.188
55 3468.044 || -1.419 3.189 1.484
56 3524.936 || 0.192 0.028 0.073
57 3600.046 || 0.167 -0.292 0.482
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -49.367 || 0.002671 0.062 2.604 0.482
2 -43.366 || 0.000862 0.020 0.840 0.155
3 -19.311 || 0.001025 0.024 0.999 0.185
4 6.874 || 0.001437 0.033 1.401 0.259
5 27.802 || 0.001852 0.043 1.805 0.334
6 41.359 || 0.001061 0.024 1.034 0.191
7 75.181 || 0.006932 0.160 6.758 1.250
8 94.143 || 0.004333 0.100 4.224 0.781
9 108.991 || 0.006034 0.139 5.882 1.088
10 150.570 || 0.013099 0.302 12.770 2.361
11 199.152 || 0.005352 0.123 5.218 0.965
12 243.308 || 0.005809 0.134 5.663 1.047
13 270.428 || 0.014012 0.323 13.659 2.526
14 334.313 || 0.018361 0.424 17.899 3.309
15 338.270 || 0.005635 0.130 5.494 1.016
16 406.720 || 0.002339 0.054 2.280 0.422
17 472.855 || 0.004975 0.115 4.850 0.897
18 543.175 || 0.010256 0.237 9.998 1.849
19 594.261 || 0.005489 0.127 5.351 0.989
20 641.034 || 0.004072 0.094 3.969 0.734
21 732.579 || 0.016983 0.392 16.556 3.061
22 764.238 || 0.006820 0.157 6.649 1.229
23 801.215 || 0.012076 0.279 11.773 2.177
24 833.297 || 0.058733 1.355 57.256 10.586
25 854.780 || 0.020963 0.484 20.436 3.779
26 864.935 || 0.097643 2.253 95.187 17.600
27 902.112 || 0.076206 1.758 74.290 13.736
28 929.963 || 0.086279 1.991 84.109 15.552
29 972.971 || 0.007102 0.164 6.923 1.280
30 1030.814 || 0.002095 0.048 2.042 0.378
31 1047.026 || 0.020151 0.465 19.644 3.632
32 1095.875 || 0.023682 0.546 23.086 4.269
33 1170.763 || 0.037146 0.857 36.212 6.696
34 1180.091 || 0.010618 0.245 10.351 1.914
35 1245.224 || 0.014465 0.334 14.101 2.607
36 1263.117 || 0.031031 0.716 30.250 5.593
37 1305.273 || 0.004536 0.105 4.422 0.818
38 1345.009 || 0.011819 0.273 11.522 2.130
39 1368.507 || 0.026967 0.622 26.289 4.861
40 1379.531 || 0.009466 0.218 9.228 1.706
41 1392.494 || 0.008622 0.199 8.405 1.554
42 1423.667 || 0.220852 5.095 215.298 39.808
43 1435.549 || 0.460806 10.631 449.217 83.060
44 1499.847 || 0.011810 0.272 11.513 2.129
45 1505.510 || 0.009048 0.209 8.821 1.631
46 1666.988 || 0.040332 0.930 39.317 7.270
47 1783.022 || 0.390486 9.009 380.665 70.385
48 1819.456 || 0.320254 7.389 312.199 57.725
49 3023.763 || 0.020748 0.479 20.226 3.740
50 3049.384 || 0.008014 0.185 7.812 1.444
51 3062.896 || 0.006512 0.150 6.348 1.174
52 3071.242 || 0.019973 0.461 19.470 3.600
53 3116.966 || 0.012019 0.277 11.717 2.166
54 3420.015 || 0.302118 6.970 294.520 54.456
55 3468.044 || 0.623470 14.384 607.789 112.380
56 3524.936 || 0.001867 0.043 1.820 0.337
57 3600.046 || 0.014982 0.346 14.606 2.701
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:4.3826D-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 5.69499D+00
2 -4.51012D+00 3.73299D+01
3 -8.15693D+00 4.01718D+00 2.19544D+01
4 -4.83943D+00 -2.00899D+00 3.16989D+00 2.37083D+01
5 -9.06043D-01 -1.42111D+01 3.95628D+00 -7.28637D+00 7.40222D+01
6 3.09860D+00 7.71116D+00 -1.33858D+01 -1.06250D+01 1.39210D+01 4.83975D+01
7 1.03296D+00 -6.30401D-02 -3.54653D-01 -7.52455D+00 7.55819D+00 4.52441D+00 3.84927D+00
8 5.34285D-01 -7.02047D+00 -2.51427D-01 7.53813D+00 -4.11042D+01 -1.80484D+01 -7.42474D+00 4.33862D+01
9 -5.21454D-01 6.37571D-01 2.30319D+00 4.56583D+00 -1.72620D+01 -1.69020D+01 -4.69530D+00 1.68849D+01 1.39314D+01
10 1.11597D+00 -3.72914D-01 8.38799D-01 -8.05761D+00 1.64665D-01 1.10017D+00 1.32168D+00 5.54248D-01 9.95413D-01 3.56606D+01
11 -9.34440D-01 -5.06167D-01 2.45005D+00 -1.38195D-01 -6.70511D+00 -1.23184D-01 1.27750D+00 -9.61081D-01 -2.90022D+00 1.19240D+00
12 8.15339D-01 6.78956D-01 -1.44993D+00 1.71773D+00 1.20063D-01 -1.31828D+01 1.02520D+00 -1.43467D+00 -1.31699D+00 3.00007D+00
13 1.71922D-02 1.73436D-01 -1.39559D-01 -1.32839D+00 3.03992D-01 1.37087D+00 9.44921D-02 -2.14748D-01 -2.55624D-01 -1.36722D+01
14 6.84660D-02 6.48862D-02 5.50502D-02 3.05798D-01 -3.66318D-01 -5.45895D-02 -9.41144D-02 4.35800D-03 -1.43086D-01 -9.10913D-02
15 -2.93996D-01 1.43501D-01 -2.28013D-01 3.02907D+00 -1.23037D-01 4.27520D-01 -2.48331D-01 -1.66692D-01 -3.43102D-01 1.04105D+00
16 -1.95674D-02 4.00976D-02 -1.81719D-02 2.31693D-02 -6.67140D-02 -8.95292D-02 2.08363D-02 6.39738D-02 5.43470D-02 -1.17198D+00
17 -1.16283D-02 4.88555D-02 7.38206D-03 4.77258D-02 -6.76688D-02 -1.19070D-01 1.82406D-03 6.21580D-02 5.47277D-02 3.80300D-01
18 -9.33929D-02 1.51858D-01 -1.89423D-01 1.05362D-01 -5.31855D-01 3.68682D-01 -1.94043D-02 1.16241D-01 -6.07940D-02 -9.41906D-02
19 2.59959D-04 -2.20658D-01 2.51184D-01 -2.16208D-01 5.91492D-01 -2.85106D-01 4.69145D-02 -1.72347D-01 -8.66590D-03 2.75723D-01
20 3.82885D-02 -1.52192D-01 3.77977D-02 2.53832D-01 2.17302D-01 3.68917D-02 -8.48431D-02 -3.27611D-02 -4.53641D-02 -1.58356D-01
21 3.69731D-01 -1.66765D-01 1.74864D-01 -1.61495D-01 2.50341D-01 -2.08296D-01 -1.13715D-03 1.12522D-02 6.69735D-02 2.96037D-02
22 2.65349D-01 -1.32090D+00 -7.09723D-02 1.35168D-01 1.26180D+00 -5.25706D-01 2.15184D-02 -5.55373D-01 1.43095D-03 7.19926D-02
23 -1.25519D-02 -5.28460D-01 -7.86546D-02 2.03236D-01 1.55895D-01 -3.98029D-01 -6.26480D-02 -5.84601D-02 1.00068D-01 4.97276D-02
24 -4.56920D-02 3.38085D-01 -4.73771D-02 2.82656D-02 -6.57503D-01 5.61293D-02 -2.67352D-02 2.31087D-01 4.83029D-02 -1.04361D-01
25 -1.94783D-01 1.32246D+00 3.04989D-01 -1.68215D-01 -9.05178D-01 5.35722D-01 7.71763D-03 4.21842D-01 -4.41938D-02 -7.32783D-02
26 4.12084D-01 -3.02471D-01 -3.18934D-01 2.82634D-03 2.75738D-01 -7.51056D-02 -1.53136D-03 -1.31154D-01 -2.99863D-02 4.68139D-02
27 3.29139D-01 -9.78800D-01 7.95414D-02 1.76137D-01 8.22624D-01 -5.17781D-01 -4.16641D-02 -3.28493D-01 4.14710D-02 -7.17369D-02
28 -7.50497D-02 5.66798D-01 -6.56973D-04 -3.98865D-02 -6.07466D-01 2.05081D-01 1.00848D-02 2.58798D-01 2.38932D-02 -3.59141D-02
29 4.68023D-02 -4.17063D-02 2.10973D-02 -4.82296D-02 1.51017D-01 5.04632D-02 3.04946D-02 -6.94110D-02 -4.27441D-02 -3.13116D-03
30 1.37348D-02 -2.86383D-01 2.04782D-02 -2.33683D-02 4.37094D-01 -5.10768D-02 1.63436D-02 -1.53587D-01 -3.11138D-02 5.43177D-02
31 -9.31937D-02 6.53686D-02 3.36414D-02 5.07899D-02 -1.12780D-01 -9.20894D-02 -2.94977D-02 6.46134D-02 5.51957D-02 3.92479D-02
32 -8.00086D-03 1.06841D-01 -1.17066D-03 -1.03662D-01 -1.73577D-02 2.10050D-01 1.53169D-02 4.71313D-03 -4.89526D-02 5.87227D-02
33 3.89905D-02 -8.08091D-02 1.04374D-01 -4.06958D-02 2.31894D-01 -1.56370D-01 9.87455D-03 -3.64728D-02 2.19702D-02 -9.59981D-02
34 -1.36762D+01 2.26860D+01 1.84091D+01 -6.84865D-01 6.06314D-01 -3.35944D+00 1.53754D+00 -1.68164D+00 7.53858D-01 -3.62272D-01
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36 -1.70648D-01 -3.10792D-01 -1.51822D-01 -6.26936D+01 1.50517D+02 1.58993D+02
37 -3.54181D-01 3.50211D-01 -2.43229D-01 -3.52668D-01 1.05508D+00 -5.57989D-02 7.84946D+01
38 -4.63031D-02 -1.47813D-03 3.90148D-02 -1.68079D-02 2.72187D-01 -7.19748D-01 -6.88369D+01 2.40587D+02
39 2.40778D-02 4.90737D-02 1.92578D-02 2.15453D-01 -1.69564D+00 -5.87559D-01 3.97924D+01 -1.16920D+02 1.23289D+02
40 1.67042D-02 1.53035D-01 1.01354D-01 7.00849D-01 -2.24557D-01 -4.07700D-01 4.14751D+00 7.60687D+00 5.08075D+00 9.93602D+01
41 -1.84630D-04 -2.27262D-03 -5.22411D-02 -4.11420D-01 7.30687D-01 8.92726D-01 -1.04759D+01 -1.86803D+01 -1.13148D+01 9.26468D+01
42 -9.44743D-04 5.59303D-02 -3.35561D-02 -1.26891D-01 3.52622D-01 -2.46782D+00 7.74291D+00 1.27131D+01 7.86440D+00 4.62016D+01
43 4.93999D-01 1.29639D-01 -1.03016D-02 -2.23099D-01 4.84391D-01 -2.03126D-01 1.50518D+00 -1.87262D-01 1.01130D-01 -6.39770D+00
44 -2.86970D-01 5.72947D-01 1.06060D-01 3.73904D-01 -5.44543D-01 -3.45929D-01 -1.01930D-01 7.63889D-01 1.65501D-01 6.67779D-01
45 4.42339D-01 -1.30228D-01 3.60225D-02 -2.38172D-01 2.58773D-01 1.91833D-01 -5.32044D-01 -4.64641D-01 3.08077D-01 3.41491D-01
46 4.35594D-01 -1.24867D-01 2.62829D-02 -4.02077D-01 7.07861D-01 2.98710D-01 1.49703D+00 6.23565D-02 -8.60911D-02 1.69177D+00
47 -4.08035D-01 2.46800D-01 -3.77645D-01 1.93550D-01 -7.30941D-02 1.13889D-01 -2.68689D-02 2.48279D-01 -4.65987D-01 2.47305D-01
48 1.87191D-01 -8.53815D-02 4.20680D-01 -1.30325D-01 -9.10328D-02 8.73967D-03 2.64210D-01 -9.94367D-02 4.12090D-01 2.12886D-01
49 -9.80213D-01 1.84598D+00 3.53965D-01 -5.19813D-01 7.97575D-01 7.01619D-01 -2.07327D-01 -1.38841D-02 -6.38678D-02 -2.55839D-01
50 1.07046D+00 1.22836D+00 1.52834D+00 -1.02705D+00 2.30346D+00 1.09048D+00 -1.02569D-01 -2.22922D-01 5.14845D-02 -2.30659D-01
51 1.68308D-01 1.87333D+00 -1.90110D+00 -3.17924D-02 3.57388D-01 5.97766D-01 -9.25322D-02 -1.00693D-01 6.50273D-02 -5.57363D-02
52 -4.11367D+01 6.09579D+00 -4.17773D+01 -6.43445D-02 1.12578D-01 -4.65907D-02 -5.77467D-01 -9.16901D-03 8.43685D-02 1.56897D-01
53 1.39796D+00 -1.06469D+01 1.21018D+01 4.87006D-02 6.11298D-02 9.84243D-03 2.24070D-01 -1.02858D-01 5.02991D-02 1.23707D-01
54 -4.83213D+01 2.23050D+01 -8.41048D+01 -2.97660D-02 3.93698D-02 7.83076D-02 2.04454D-01 6.07135D-02 -3.93316D-02 -4.60611D-02
55 -2.28408D+01 -2.38893D+01 8.12210D+00 3.16670D-01 -4.08801D-01 -1.82408D-01 7.72273D-02 4.24527D-02 5.99410D-03 3.37218D-01
56 -2.85599D+01 -8.96921D+01 4.42900D+01 1.01943D-01 -2.85285D-01 -1.52187D-01 1.28666D-01 -4.74816D-02 3.87627D-02 -4.85984D-02
57 6.84792D+00 3.30448D+01 -2.20119D+01 1.22506D-01 -2.76755D-01 -1.87353D-01 -3.09085D-01 1.33547D-01 -4.81849D-03 -1.43271D-01
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 2.37617D+02
42 9.74499D+01 1.04183D+02
43 1.05213D+00 1.15226D+00 9.43569D+01
44 7.28939D-01 -3.35163D-01 8.62190D+01 2.56053D+02
45 3.91086D-01 1.00833D+00 3.83126D+01 8.13259D+01 8.52541D+01
46 -4.28920D-01 -1.17094D-01 3.02156D+00 -2.76257D-01 -1.19396D+01 7.15525D+01
47 4.20808D-01 6.06030D-01 7.66872D+00 -1.40877D+00 -2.67564D+01 -8.08379D+00 5.38398D+01
48 3.10396D-01 5.70707D-01 2.37752D+00 -1.25706D+00 -1.07068D+01 -6.46711D+01 2.00495D+01 3.06490D+02
49 7.91471D-02 -1.32460D-01 3.58537D-01 -6.96374D-01 2.74836D-01 1.70110D-01 3.07927D-01 -4.59223D-02 3.41288D+02
50 2.13469D-01 -3.70456D-02 1.38220D-01 -7.33522D-01 1.90702D-01 1.88802D-01 -8.76801D-02 3.52629D-01 1.44023D+02 1.26032D+02
51 2.03189D-02 -3.10531D-04 -7.12540D-02 -2.11871D-01 -2.63832D-01 -3.43687D-02 2.24025D-01 -6.15268D-03 -4.75894D+01 -6.40736D+00
52 6.63484D-02 1.09113D-01 1.33178D-01 2.08628D-01 -3.56217D-02 1.83871D-01 -3.29051D-01 -3.29322D-01 -2.17036D-01 -9.82898D-01
53 3.31311D-02 1.30554D-02 -2.02593D-02 1.95229D-01 8.42977D-02 -8.74602D-03 -2.88511D-02 -2.13105D-01 -9.93948D-01 3.12966D+00
54 -7.94499D-02 -5.45666D-02 4.80067D-03 8.03798D-02 8.35649D-03 4.73503D-02 -2.07747D-02 4.14837D-01 -1.27541D+00 9.53156D-01
55 1.14472D-02 8.43341D-04 -4.26830D-01 1.06985D+00 2.84733D-01 -2.14769D-01 -5.96361D-02 -5.94020D-01 -9.98272D-01 -4.42781D-01
56 -9.20106D-02 4.69821D-02 -1.22301D-01 -8.99824D-02 -9.49728D-01 -3.70334D-01 4.82096D-01 -4.21987D-01 -1.29215D-01 -1.13898D-01
57 -1.40917D-01 -1.31411D-03 2.65502D-01 -5.09313D-01 4.78069D-01 -2.64272D-01 -5.43744D-01 -6.89116D-01 1.11467D+00 1.70550D+00
51 52 53 54 55 56 57
----- ----- ----- ----- -----
51 4.35324D+01
52 2.29624D-01 1.70195D+02
53 -2.69865D+00 -2.65419D+01 4.81834D+01
54 -1.79247D+00 1.74640D+02 -7.41020D+01 3.19131D+02
55 -8.73354D-01 7.16483D+00 2.01109D+01 -8.03221D+00 9.62955D+01
56 2.45102D+00 -2.15267D+00 -6.28541D+00 -2.95901D+00 1.02373D+02 3.39892D+02
57 3.26428D+00 1.07338D+01 3.07933D+01 -1.40614D+01 -3.74443D+01 -1.55878D+02 1.00226D+02
center of mass
--------------
x = -0.13383931 y = -0.01711698 z = 0.08166240
moments of inertia (a.u.)
------------------
1491.135242050579 549.740731226105 441.063794490607
549.740731226105 1571.806759524051 -311.233818534414
441.063794490607 -311.233818534414 2271.054264901784
Rotational Constants
--------------------
A= 0.076503 cm-1 ( 0.110068 K)
B= 0.029063 cm-1 ( 0.041814 K)
C= 0.024316 cm-1 ( 0.034985 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 96.338 kcal/mol ( 0.153525 au)
Thermal correction to Energy = 102.537 kcal/mol ( 0.163403 au)
Thermal correction to Enthalpy = 103.129 kcal/mol ( 0.164347 au)
Total Entropy = 97.550 cal/mol-K
- Translational = 40.849 cal/mol-K (mol. weight = 147.0531)
- Rotational = 29.766 cal/mol-K (symmetry # = 1)
- Vibrational = 26.935 cal/mol-K
Cv (constant volume heat capacity) = 36.156 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 30.197 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 0.08275 0.00201 -0.00445 -0.04058 -0.03544 0.04998
2 0.08140 0.00911 0.00520 0.07699 0.00602 -0.04359
3 0.06837 -0.03919 -0.01261 -0.08095 0.01088 -0.04018
4 0.06235 0.05108 -0.01923 -0.01397 -0.04970 0.02304
5 0.06275 0.03101 0.02079 0.06085 0.00928 -0.04334
6 0.03242 0.00958 0.00914 -0.10054 0.01252 -0.04679
7 0.07968 0.06261 -0.01642 -0.01319 -0.08178 -0.00244
8 0.07635 0.01712 0.00918 0.07337 0.00515 -0.04540
9 0.01052 0.04417 0.03519 -0.12704 0.00795 -0.05304
10 0.01682 0.09026 -0.03932 0.01453 -0.02316 0.02683
11 0.02405 0.07291 0.05353 0.02609 0.01902 -0.03965
12 0.02052 0.01888 -0.00156 -0.08664 0.02087 -0.04585
13 0.01399 0.09112 -0.04029 0.01561 -0.02019 0.02850
14 0.01968 0.03816 0.06177 0.00811 0.05322 -0.00379
15 -0.02622 0.06240 -0.02532 -0.05286 0.04567 -0.04536
16 0.03712 0.03944 -0.02425 -0.01283 -0.00729 0.05545
17 0.03944 -0.00865 0.04796 0.01682 0.06954 0.01714
18 -0.01787 0.03986 -0.05975 -0.01486 0.05808 -0.03870
19 0.07099 0.01041 -0.00933 -0.03397 -0.02714 0.05252
20 0.06800 -0.04396 0.02430 0.04091 0.06603 0.01835
21 -0.01444 0.03815 -0.05411 -0.02178 0.05456 -0.03941
22 0.02263 0.01749 -0.02434 -0.01888 0.02975 0.08794
23 0.02961 0.02078 0.05413 0.01467 0.05628 0.00122
24 0.03670 -0.02958 -0.08077 0.00121 0.05036 -0.03076
25 0.03199 -0.00089 -0.01832 -0.02927 0.03288 0.09655
26 0.03938 0.03657 0.04283 0.03282 0.03172 -0.02338
27 0.08167 -0.07699 -0.07240 -0.01480 0.03280 -0.02870
28 -0.00148 0.02077 -0.03179 -0.01147 0.05833 0.10583
29 0.00914 0.02841 0.07312 -0.00889 0.07362 0.01622
30 0.03099 -0.03381 -0.10868 0.03381 0.06428 -0.02633
31 0.02849 0.04785 -0.02824 -0.00699 -0.00307 0.05527
32 0.03024 -0.03413 0.05983 -0.00407 0.10157 0.04984
33 -0.06392 0.08373 -0.08056 0.01547 0.08139 -0.03867
34 0.06503 -0.00144 -0.00885 -0.03771 -0.00955 0.06846
35 0.06703 0.02217 0.01765 0.06320 0.01173 -0.03998
36 0.08014 -0.06036 -0.03337 -0.05901 0.01628 -0.03563
37 0.00072 0.12856 -0.05091 0.03534 -0.03407 0.00595
38 0.00999 0.10181 0.06386 0.01832 0.01110 -0.05058
39 0.00745 0.04262 0.02208 -0.11167 0.01461 -0.05100
40 0.00082 0.08266 -0.04247 0.01515 0.00394 0.04759
41 0.01223 0.10185 0.06169 0.02121 0.00848 -0.05301
42 0.05798 -0.02795 -0.01379 -0.07811 0.01461 -0.04078
43 0.02708 0.10315 -0.03878 0.01765 -0.04718 0.00624
44 0.02904 0.01367 0.05550 0.01141 0.06290 0.00821
45 -0.06429 0.11062 -0.01123 -0.06341 0.05131 -0.05080
46 -0.01946 0.12081 -0.05522 0.03694 -0.00143 0.03047
47 -0.00867 0.07123 0.08549 -0.01652 0.05837 -0.00320
48 -0.03304 0.06785 -0.03116 -0.04523 0.05032 -0.04487
49 -0.00262 0.03523 -0.03476 -0.00483 0.04780 0.09367
50 0.00647 0.00979 0.07785 -0.01895 0.09232 0.03579
51 -0.00925 0.01102 -0.10987 0.04096 0.07724 -0.02928
52 0.05475 0.01855 -0.01542 -0.02637 -0.01282 0.05918
53 0.05172 -0.07946 0.04418 0.00737 0.11467 0.06761
54 -0.07674 0.09377 -0.09203 0.03037 0.09034 -0.03767
55 0.01711 0.08159 -0.03765 0.01064 -0.01633 0.03446
56 0.01929 -0.02657 0.06959 -0.01543 0.10793 0.05474
57 -0.09691 0.12636 -0.06615 0.00381 0.08531 -0.04376
7 8 9 10 11 12
P.Frequency 68.67 93.39 108.59 148.99 199.67 244.14
1 0.02869 0.09259 -0.13519 -0.10094 -0.00919 -0.06205
2 0.02937 0.00762 -0.02705 0.07518 0.01919 -0.00453
3 0.03479 0.02942 -0.05708 0.07129 -0.05920 0.03558
4 -0.02843 -0.01396 -0.02796 -0.02874 -0.00647 0.00180
5 0.01516 0.02027 -0.01136 0.04714 0.06285 -0.00721
6 -0.00767 0.01937 0.00377 0.02642 0.01293 0.04179
7 -0.13397 -0.11976 -0.00457 0.02023 -0.04788 -0.05245
8 0.01985 0.00390 -0.01897 0.07509 0.02632 -0.01040
9 -0.06341 0.00924 0.03205 -0.01742 0.07469 0.02482
10 0.03943 0.00520 0.03137 -0.02607 0.00200 0.01877
11 -0.00801 0.04601 0.02318 -0.04800 0.12035 -0.01959
12 0.01765 0.02245 0.01866 0.04192 0.00685 0.03339
13 0.04333 0.00590 0.03332 -0.02520 -0.00575 0.01795
14 0.00048 0.01378 0.03622 -0.03471 -0.02204 -0.07040
15 0.06143 0.01579 0.04292 0.04077 -0.05249 -0.12602
16 0.04052 0.01030 0.05705 0.01063 -0.02954 0.04249
17 -0.02723 -0.01443 0.00618 -0.04188 -0.01928 0.01703
18 0.02564 -0.02712 -0.02038 -0.00020 -0.02378 -0.02336
19 0.06626 0.03428 0.13405 0.01933 -0.05333 -0.00626
20 -0.04940 -0.03355 -0.00155 -0.08462 -0.00216 0.08669
21 0.03352 -0.02081 -0.00339 0.00681 -0.02995 -0.04040
22 0.00781 -0.00139 0.01494 0.04012 0.02120 0.02166
23 -0.00461 -0.01218 0.00909 -0.04017 -0.05047 0.03400
24 0.00132 -0.02523 0.02285 -0.04092 0.00299 0.00065
25 0.02846 -0.03793 0.01221 0.03116 0.05394 -0.00143
26 -0.01302 0.03732 0.04007 -0.03998 -0.10629 0.09381
27 0.06560 -0.09659 0.04876 -0.07961 0.04925 -0.01806
28 -0.05271 0.03823 -0.00989 0.07400 0.04374 -0.01219
29 0.02970 -0.07379 -0.03803 -0.02182 -0.02229 0.00193
30 -0.10268 0.08562 0.04575 -0.03024 -0.00885 -0.00730
31 0.03186 0.01053 0.04029 0.00950 -0.02517 0.05462
32 -0.04214 -0.02430 -0.01292 0.01225 0.00007 -0.02578
33 -0.01983 -0.03486 -0.11889 -0.01063 -0.00366 0.03440
34 0.06049 0.07754 -0.07362 -0.13305 0.00971 -0.01798
35 0.02144 0.02255 -0.01247 0.05651 0.03599 0.00212
36 0.06332 -0.00280 -0.04660 0.09560 -0.07264 0.05103
37 0.05328 0.02561 0.04535 -0.03064 0.07042 0.00694
38 -0.02051 0.06343 0.03771 -0.08484 0.17478 -0.01673
39 -0.01058 0.03862 0.03273 -0.01522 0.05369 0.04466
40 0.06055 -0.01133 0.04702 -0.01857 -0.08787 -0.03774
41 -0.01819 0.06448 0.03656 -0.08042 0.18375 -0.00342
42 0.01499 0.00258 -0.02162 0.09814 -0.03273 0.05847
43 0.03249 0.02805 0.02319 -0.03575 0.08762 0.09264
44 -0.01088 -0.00280 0.02137 -0.03581 -0.03625 -0.02679
45 0.10277 0.03285 0.09126 0.05521 -0.11866 -0.31883
46 0.06795 -0.00876 0.04155 -0.03372 -0.06126 -0.11128
47 0.03967 0.03793 0.09166 -0.00771 -0.08992 -0.23712
48 0.06507 0.00929 0.04037 0.03632 -0.06163 -0.14768
49 -0.04880 0.04915 -0.00614 0.06549 0.01474 0.00596
50 0.01871 -0.08575 -0.04868 -0.00577 0.02089 -0.03414
51 -0.12969 0.11296 -0.00171 -0.00307 -0.04175 -0.02317
52 0.05320 0.02158 0.10209 0.02437 -0.04338 -0.00299
53 -0.14291 0.11165 0.03958 0.05414 -0.10721 -0.15804
54 -0.05315 -0.01591 -0.14872 -0.01219 -0.01208 0.04685
55 0.04527 -0.00800 0.01345 -0.02902 -0.01024 0.12281
56 -0.01026 -0.08084 -0.04036 0.01449 0.04909 0.01280
57 0.06089 -0.17449 -0.20049 -0.03519 0.11667 0.17085
13 14 15 16 17 18
P.Frequency 265.66 335.00 339.12 408.02 474.12 543.81
1 -0.00942 0.00283 -0.02881 0.04234 -0.01881 0.00669
2 0.00075 0.00009 0.00323 0.00714 -0.01781 0.00901
3 -0.01538 -0.00516 0.04722 -0.06235 0.08847 0.03229
4 -0.00074 -0.00322 0.00141 -0.06363 -0.02540 -0.05299
5 0.00915 -0.00076 -0.01557 0.03643 -0.06905 -0.00672
6 0.00290 -0.00200 0.01713 -0.02368 -0.01166 -0.02041
7 -0.01035 0.00304 -0.00518 0.01775 0.04134 0.01532
8 0.00202 -0.00150 -0.00510 0.02035 -0.02569 -0.00769
9 0.01523 0.00452 -0.00912 0.05085 -0.08450 0.00677
10 0.00001 -0.00764 0.00399 -0.12350 -0.03597 -0.05994
11 0.01408 0.00738 -0.00634 -0.01658 0.10355 0.02883
12 0.00147 -0.00431 0.00418 -0.03222 -0.02409 -0.03656
13 -0.00068 -0.00735 0.01451 -0.08504 -0.02940 -0.01298
14 -0.03593 0.01323 0.13078 -0.01517 -0.02213 0.03485
15 -0.02243 0.01093 -0.04338 0.03697 0.01389 -0.01381
16 0.01322 0.01710 -0.02762 0.02382 -0.01090 0.07827
17 -0.01069 -0.01423 0.05076 -0.01660 -0.02615 0.05664
18 0.01002 -0.04010 -0.11300 0.00496 0.00147 0.02611
19 0.02085 -0.05484 -0.08412 0.04279 -0.00756 0.12873
20 0.00471 -0.07106 0.04490 -0.03995 -0.04047 0.11746
21 0.00605 -0.04624 -0.12317 0.01054 0.00345 0.02761
22 0.00307 0.02443 -0.01397 0.05171 0.02496 -0.02274
23 -0.00694 -0.01872 0.01565 0.01572 0.00093 -0.00589
24 0.00677 -0.03858 -0.05847 -0.00145 -0.00518 0.05553
25 0.00742 0.02768 0.03191 0.04172 0.02068 -0.02551
26 -0.00909 0.04170 -0.03839 0.07705 0.04675 -0.10955
27 0.02553 0.02829 0.03913 0.02219 0.01834 -0.05937
28 -0.02302 -0.06523 0.01932 0.02069 0.02899 -0.06240
29 0.03357 -0.14166 -0.01713 -0.00628 0.00122 -0.00003
30 -0.05810 -0.03983 0.00947 -0.01600 -0.01090 0.01337
31 0.02575 0.02561 0.00638 0.04069 -0.01085 0.12956
32 -0.02148 0.11896 -0.08974 -0.09369 -0.02626 0.01317
33 0.06388 0.06808 0.05422 0.01691 -0.00072 0.00459
34 0.00680 0.02622 -0.02006 0.05762 -0.02620 -0.09808
35 0.00411 0.00720 -0.01045 0.03682 -0.04535 -0.01640
36 -0.01377 -0.00128 0.07454 -0.10195 0.12316 0.01805
37 0.02386 -0.00114 -0.10948 -0.08267 0.11980 -0.02603
38 0.02868 0.01540 -0.04954 -0.03900 0.31599 0.06925
39 0.00977 0.00489 0.00316 -0.09374 0.22649 0.00810
40 -0.03510 -0.00947 0.08541 -0.12787 -0.14931 -0.06135
41 0.03262 0.01479 -0.06010 -0.03650 0.29700 0.06217
42 -0.00162 -0.01609 0.02784 0.01144 -0.28230 -0.09828
43 0.03604 -0.02474 -0.03324 -0.15107 -0.00294 -0.05297
44 -0.02789 -0.00896 0.10599 -0.00478 -0.04242 0.07136
45 -0.08575 0.08569 0.07003 0.08276 0.03612 -0.06349
46 -0.03754 0.01517 0.00893 -0.05660 -0.01751 -0.02933
47 -0.09778 0.09469 0.26645 0.05062 -0.00433 0.00734
48 -0.02934 0.01095 -0.05476 0.03992 0.01564 -0.01534
49 0.03873 -0.02111 0.02722 0.03707 0.02556 -0.03630
50 -0.04069 -0.26158 -0.02055 -0.02707 0.01336 -0.06540
51 0.12482 -0.13883 0.05013 -0.00014 0.00675 -0.02570
52 0.03148 -0.02676 -0.12118 -0.00628 -0.01629 0.10422
53 0.58770 0.15836 -0.03618 -0.13635 -0.02014 -0.02041
54 0.17617 0.10921 0.14699 0.03994 0.00425 0.01651
55 -0.05864 -0.03420 0.14265 0.11879 -0.00760 0.15475
56 -0.26435 0.16324 -0.16975 -0.10673 -0.02671 0.02719
57 -0.53934 0.12100 -0.01973 0.04416 -0.00022 0.04970
19 20 21 22 23 24
P.Frequency 594.62 641.57 733.34 764.87 800.37 833.20
1 -0.00700 -0.00451 -0.02702 0.02687 -0.02345 -0.03249
2 0.08443 0.00122 0.00411 -0.05330 0.04831 -0.08501
3 0.06711 0.01498 -0.01003 0.01652 -0.01456 0.02062
4 -0.03929 0.00097 0.11674 -0.14049 0.10768 -0.00580
5 0.00502 -0.00326 0.00485 -0.00364 -0.01239 0.02649
6 -0.06147 -0.00766 0.03519 -0.00405 -0.02406 0.07507
7 -0.01348 0.00188 -0.03063 0.03641 -0.01631 -0.00391
8 -0.07457 -0.00956 -0.00521 0.03900 -0.05962 0.07998
9 0.10871 -0.00113 -0.00743 -0.00721 -0.00964 0.00862
10 0.02105 0.00708 -0.01480 0.00130 -0.03815 -0.03161
11 -0.01362 0.01755 0.00445 0.03066 0.03477 -0.01211
12 -0.14288 -0.01102 -0.02112 0.02091 -0.00383 -0.09525
13 0.05123 0.00343 -0.03477 0.04821 -0.04289 0.04362
14 -0.01222 0.05770 0.02487 0.06987 0.06063 -0.00977
15 -0.02322 -0.00926 -0.05426 -0.02616 0.02466 -0.03712
16 -0.00838 -0.02302 -0.00250 0.00098 0.01302 0.02121
17 -0.02740 0.07853 -0.02239 -0.01898 0.01882 0.00394
18 0.00277 0.10777 -0.01200 0.00670 0.07649 0.04236
19 -0.02744 -0.01872 -0.00992 -0.00881 0.07619 -0.00486
20 -0.01808 0.12197 0.15300 0.03130 -0.11495 -0.02513
21 -0.00242 0.10491 -0.03316 -0.00100 0.10349 0.04027
22 -0.00015 0.08203 0.05630 0.00327 -0.05208 -0.02419
23 -0.01290 0.02142 -0.10052 -0.10589 -0.04037 0.01163
24 0.00152 0.05335 0.14486 0.04993 -0.07404 -0.05331
25 -0.00758 0.07740 -0.03993 -0.06611 -0.05095 -0.00585
26 0.02378 0.00130 0.02787 0.03996 0.01186 -0.01304
27 0.01122 -0.05751 -0.02791 0.02516 0.04383 0.00501
28 0.01880 -0.03852 0.01036 0.05778 0.06149 0.00653
29 0.00554 -0.06514 0.01078 -0.01694 -0.04081 -0.01129
30 -0.00631 -0.02859 -0.04367 -0.05364 -0.02978 0.01175
31 -0.01845 -0.10233 0.00587 -0.00048 0.03501 -0.01234
32 0.00685 -0.03884 -0.00324 0.01508 0.00953 0.02155
33 -0.00531 -0.00484 -0.00176 0.00337 0.00877 0.02275
34 -0.10914 -0.01855 0.08836 -0.03967 0.11189 0.48934
35 0.00981 -0.00901 0.00743 -0.01023 0.00043 0.01870
36 0.13861 0.02461 0.04432 -0.08316 0.13585 0.11547
37 0.04793 -0.07192 -0.07632 -0.11717 -0.15725 -0.00693
38 -0.02618 -0.02876 0.02269 -0.07746 -0.01465 0.01414
39 -0.18245 -0.03772 0.04415 -0.08422 -0.01121 -0.07063
40 0.05793 0.08535 -0.08720 0.19892 0.00725 -0.09927
41 -0.03069 -0.03801 0.01236 -0.07552 -0.03696 0.01478
42 -0.14630 0.01901 0.03318 0.02821 0.08999 -0.08073
43 0.00656 0.04142 -0.13751 0.18452 -0.00585 -0.05814
44 -0.03020 0.09440 -0.03811 0.05063 0.13615 -0.00124
45 0.07204 -0.14469 0.22487 -0.13163 -0.20961 0.05501
46 0.17629 -0.00808 0.10162 -0.07139 -0.09653 0.23474
47 0.03882 -0.11534 0.28861 -0.04842 -0.18359 0.02672
48 0.00586 0.00145 -0.03404 -0.04945 0.02846 0.01047
49 0.00591 0.00923 0.00703 0.00857 0.00126 -0.03794
50 0.03281 -0.17519 0.02957 0.09872 0.08772 0.06102
51 0.01027 -0.10479 0.01059 0.03699 0.02809 -0.05384
52 0.00694 0.01631 -0.01158 0.03437 0.12553 0.14899
53 0.01943 -0.08297 0.01206 -0.00388 -0.07212 -0.11053
54 -0.01957 -0.09405 0.01455 -0.02324 -0.06820 -0.11538
55 -0.05262 -0.02794 -0.01193 -0.02193 0.06262 0.03383
56 0.01506 -0.12936 0.01802 0.02014 -0.02731 -0.07215
57 -0.01199 -0.14053 0.02966 0.00142 -0.04825 -0.13432
25 26 27 28 29 30
P.Frequency 855.96 865.06 902.38 931.60 972.58 1031.10
1 0.02466 0.00974 -0.00020 -0.00350 0.01546 0.00275
2 0.01130 -0.06080 -0.00879 0.00759 0.06611 -0.00517
3 -0.00842 0.02809 -0.00014 0.00349 -0.04070 0.00331
4 0.00017 0.06973 -0.00619 0.00737 -0.04600 -0.01729
5 0.00201 0.01684 0.00544 -0.00828 -0.03064 0.00488
6 0.00732 0.05874 0.01329 -0.02145 -0.00098 0.01290
7 -0.00860 -0.02712 -0.00227 0.00596 0.00883 -0.00217
8 0.00480 0.03812 0.01638 -0.02541 -0.02050 0.02180
9 0.00361 -0.01305 0.00766 -0.01373 -0.00207 0.01552
10 0.01552 -0.03785 0.02220 -0.04440 -0.05428 0.11564
11 -0.05311 0.02813 -0.03407 0.06740 -0.05992 -0.04730
12 0.02021 -0.06600 -0.01306 0.01866 0.07968 -0.02088
13 0.00157 0.01529 -0.00225 0.01165 0.08140 -0.12515
14 -0.03645 0.02117 -0.01240 0.00689 0.04075 0.07166
15 -0.00552 -0.03010 0.01111 -0.01930 -0.09583 -0.04100
16 0.03496 -0.01097 -0.00987 0.02954 0.01784 -0.03641
17 0.06153 -0.03977 0.06446 -0.10219 -0.04087 -0.07534
18 -0.00991 0.05181 0.01990 -0.03328 0.07393 0.03701
19 -0.02853 -0.01651 0.04001 -0.04218 -0.08177 -0.12389
20 0.10268 -0.11218 0.09914 -0.12375 0.01976 -0.15162
21 -0.02678 0.05681 0.02487 -0.04408 0.04691 0.02943
22 -0.02015 -0.01115 -0.01641 0.01930 -0.01275 0.01189
23 -0.02318 0.02831 -0.00997 0.01434 0.02020 -0.00094
24 -0.01172 -0.02985 -0.01584 0.00432 -0.03158 -0.00620
25 -0.02640 0.01626 -0.01378 0.03120 0.00547 0.01687
26 0.00610 0.00826 -0.00490 -0.00655 -0.00462 0.00324
27 0.02018 0.01960 0.01994 -0.01134 0.00567 -0.00316
28 0.03097 0.00316 0.00861 -0.05162 0.00531 -0.01875
29 -0.02648 -0.00229 -0.00817 0.04673 -0.00421 0.01342
30 -0.02113 0.00321 -0.05718 0.02042 0.00264 0.01359
31 -0.04235 0.02782 -0.00504 -0.02500 -0.00562 0.04544
32 0.05399 -0.02088 0.00327 0.05683 -0.02406 -0.00276
33 0.05246 -0.01941 -0.04123 0.03797 -0.00305 0.01428
34 -0.39836 -0.60812 0.04557 -0.00041 0.04213 0.02494
35 -0.00381 -0.06191 0.01522 -0.01857 0.06360 0.02181
36 -0.19626 -0.28046 -0.01278 0.04599 -0.02602 -0.03173
37 0.16130 -0.16168 0.12004 -0.21717 -0.10626 0.19645
38 0.06617 -0.03005 0.03214 -0.06260 0.07470 0.02780
39 0.12506 -0.08672 0.03520 -0.08717 0.32477 0.04847
40 -0.13309 -0.00756 -0.04885 0.07413 -0.18807 0.14984
41 0.08332 -0.03783 0.04109 -0.07516 0.07416 0.03919
42 -0.09379 0.02643 -0.08412 0.16843 -0.04578 -0.21303
43 -0.13181 -0.00369 -0.09015 0.15966 -0.04821 -0.16403
44 -0.00998 0.01928 0.03455 -0.09134 0.03770 0.10247
45 0.07782 -0.00344 -0.00399 0.05863 0.05860 -0.08132
46 0.02906 0.15053 0.05007 -0.03379 0.16419 -0.24051
47 0.10139 -0.02039 -0.02493 0.05054 0.16100 0.07590
48 -0.00867 0.00938 0.02671 -0.03388 -0.07927 -0.07083
49 -0.03741 0.02524 0.28298 0.10758 0.01832 0.00216
50 0.09426 -0.04077 -0.35945 -0.17428 -0.02716 -0.01224
51 -0.04711 0.03258 0.70771 0.35924 0.02300 0.04532
52 0.16653 0.03139 -0.09926 0.21218 0.14999 0.25649
53 -0.30804 0.10163 -0.03539 -0.29652 0.08778 -0.05391
54 -0.17370 0.00949 0.01901 -0.20173 -0.07683 -0.13344
55 0.25134 -0.12685 0.03999 0.09300 -0.26448 -0.10098
56 -0.22256 0.08678 0.07886 -0.09296 0.09838 0.02051
57 -0.29845 0.08796 0.14870 -0.16673 0.06361 -0.03926
31 32 33 34 35 36
P.Frequency 1047.57 1095.91 1171.09 1180.49 1244.97 1263.87
1 0.00106 0.00183 -0.00571 -0.00647 0.00199 -0.00348
2 -0.02014 0.02845 -0.05773 -0.01053 -0.01103 -0.04803
3 0.01675 -0.01939 0.02891 0.00024 0.00116 0.01643
4 -0.03207 0.00662 0.02485 0.04772 -0.01129 0.03410
5 0.01000 -0.01995 0.06482 0.01463 0.01444 0.06559
6 -0.04877 0.03951 -0.10127 0.00016 -0.02617 -0.09974
7 0.01440 -0.00441 -0.00255 -0.01088 0.00196 -0.01077
8 -0.01811 0.00322 0.00122 0.00867 0.00385 0.02681
9 -0.00900 0.00031 0.00977 0.00525 0.00507 0.02719
10 0.04654 -0.03877 -0.03190 -0.06448 0.02728 -0.01482
11 0.07915 -0.04068 -0.02947 -0.02443 -0.01433 -0.05204
12 0.04570 -0.01046 0.02854 -0.02110 0.00738 0.01503
13 -0.03441 0.04905 0.07030 0.03022 -0.02055 -0.00045
14 -0.07328 0.00036 0.04713 -0.00336 0.02896 0.02147
15 -0.04874 0.03933 0.02232 0.05989 -0.01402 -0.03318
16 -0.08063 -0.17821 -0.03860 0.01708 -0.03122 -0.00833
17 0.04264 0.02082 -0.00166 -0.00225 -0.05022 -0.04701
18 0.06773 -0.01399 -0.02560 -0.02849 -0.02612 0.07794
19 -0.20553 -0.24223 -0.15342 -0.21977 0.06301 0.12916
20 0.23803 -0.03759 -0.14473 0.38258 -0.20401 0.08924
21 0.01909 -0.01911 -0.03031 -0.11733 0.01280 0.08877
22 -0.02177 0.02738 0.01846 -0.02649 -0.03193 -0.01169
23 0.02859 -0.02691 -0.03869 0.06345 0.13596 0.00236
24 -0.03300 0.01721 0.01642 0.02226 0.09622 -0.02920
25 -0.00167 0.01949 0.01403 -0.02141 -0.05464 0.01191
26 0.00112 0.01297 0.01367 -0.01123 -0.02435 0.00525
27 0.01027 -0.01017 -0.00674 0.00718 0.00839 0.00263
28 0.01966 -0.01935 -0.02004 0.03713 0.07195 -0.00410
29 -0.02602 0.00274 0.01166 -0.01639 -0.01575 -0.00400
30 -0.01125 0.00238 0.00690 -0.02284 -0.04005 0.00708
31 0.06865 0.09362 0.01303 0.00349 0.00780 -0.00199
32 -0.01078 0.02229 -0.00335 -0.02659 0.01296 0.03006
33 -0.01545 -0.02157 0.00184 0.02259 -0.00057 -0.03220
34 0.00446 0.03003 -0.04851 0.00634 0.01701 -0.03689
35 -0.05842 0.05501 -0.13034 -0.02696 -0.03968 -0.12627
36 0.07924 -0.04842 0.13023 0.03403 0.05837 0.13169
37 0.00336 -0.10963 0.32701 0.11544 -0.05407 -0.06711
38 -0.08280 0.03908 0.02092 0.01295 0.00607 0.05395
39 -0.18712 0.16122 -0.10408 -0.06690 0.08719 0.21329
40 0.00715 0.04987 -0.42584 0.09835 -0.11808 0.04571
41 -0.04415 -0.00438 0.07000 -0.02042 0.02767 0.00849
42 0.30914 -0.16477 0.23072 -0.18233 0.06989 -0.14855
43 -0.08735 0.20400 -0.13197 0.26954 -0.00016 0.28816
44 -0.16333 -0.05199 0.20726 -0.09402 0.01152 -0.16837
45 0.24472 -0.01112 -0.15542 0.02032 -0.00655 0.11513
46 0.07653 0.11514 -0.03988 -0.37524 0.18961 -0.21214
47 0.21053 -0.18162 -0.04945 0.06146 -0.13255 0.17435
48 -0.03528 0.07099 0.00063 -0.05091 0.05463 -0.09822
49 0.00602 -0.02076 -0.02388 0.07682 0.19748 -0.02662
50 -0.00794 0.02275 0.03722 -0.12554 -0.34922 0.04197
51 -0.02630 0.01508 0.04909 -0.06175 -0.24530 0.00622
52 0.15835 0.08911 0.10235 0.25554 -0.03773 -0.27319
53 0.01404 -0.06015 0.00400 0.00153 -0.05787 0.00803
54 -0.06319 -0.03314 -0.05331 -0.13475 0.00868 0.13989
55 0.00869 0.21693 -0.07397 -0.29766 0.10327 0.29689
56 0.00888 -0.05282 0.02491 0.07367 -0.05866 -0.06744
57 -0.02968 -0.09703 0.00014 0.01764 -0.07245 -0.02358
37 38 39 40 41 42
P.Frequency 1306.70 1345.18 1369.33 1379.90 1391.59 1423.01
1 -0.00129 -0.00197 -0.00422 -0.00444 -0.00345 0.02616
2 0.03718 -0.00918 0.00424 0.00416 -0.00299 0.02592
3 -0.01081 -0.00050 0.00747 0.01655 0.00858 -0.07164
4 -0.00464 0.02229 -0.00462 -0.02020 0.00067 -0.02823
5 -0.04683 0.01443 -0.00711 -0.00192 -0.00243 -0.06754
6 0.08962 -0.02401 0.00953 0.01033 -0.00502 0.07038
7 0.00611 -0.00517 0.00126 0.00568 -0.00102 -0.00317
8 -0.03083 0.00940 -0.00427 -0.01522 0.00258 0.04685
9 -0.02714 0.00781 -0.00252 -0.00601 0.00228 0.00490
10 -0.05054 -0.05261 0.02418 0.07136 0.01188 0.02541
11 0.00316 0.01378 0.01982 -0.02267 0.01967 0.00351
12 0.01288 0.03680 -0.03414 -0.07122 -0.02489 -0.04533
13 0.03277 0.03041 0.04945 -0.01777 0.09527 0.01636
14 0.03263 -0.05906 -0.02343 0.00105 -0.05462 -0.00702
15 -0.03413 -0.03400 0.03778 0.01913 0.01585 0.01369
16 -0.02929 0.02091 0.05480 0.01419 -0.09549 0.00189
17 -0.03547 0.10131 -0.04515 0.07055 -0.01274 -0.00646
18 0.05135 0.00401 0.04198 0.00276 -0.01311 0.00447
19 0.08432 -0.18786 -0.58960 -0.03441 0.51143 -0.04901
20 -0.09627 -0.64274 0.07518 -0.29224 0.02371 -0.05412
21 0.08448 0.05901 -0.08744 0.04059 0.09411 0.00215
22 -0.00198 0.01206 0.00487 0.00574 -0.01289 -0.00764
23 0.02131 0.00448 -0.00368 -0.00233 0.01244 0.02770
24 0.00469 0.03331 -0.00674 0.01172 0.01078 0.02083
25 -0.00592 -0.02230 -0.01632 -0.00586 0.01198 0.00861
26 -0.00516 -0.00645 -0.00516 -0.00454 0.00466 0.00192
27 0.00146 0.00071 0.00630 -0.00035 -0.00298 -0.00847
28 0.00899 0.00606 0.00487 -0.00079 0.00553 0.00206
29 -0.00230 0.00085 0.01955 -0.00467 -0.00457 -0.02431
30 -0.00284 -0.00748 0.00901 -0.00463 -0.00532 -0.01368
31 0.00139 -0.00631 -0.00457 -0.00261 0.00959 0.00189
32 0.02205 -0.01566 0.01646 -0.01506 0.00752 0.00439
33 -0.02281 -0.00699 -0.04516 0.00297 0.02237 -0.00597
34 0.03869 0.00113 0.05583 0.06230 0.03438 -0.19802
35 0.11821 -0.05644 0.10042 0.16366 0.07749 -0.46054
36 -0.12479 0.07344 -0.10979 -0.19637 -0.08524 0.55304
37 0.47974 0.04156 -0.20800 -0.23055 -0.20461 -0.05376
38 -0.07581 0.01886 0.00332 -0.02774 0.00531 0.01383
39 -0.42869 -0.00531 0.07601 0.09463 0.08048 0.01484
40 -0.11077 0.34835 -0.03632 -0.44640 0.02827 -0.11751
41 0.02524 -0.06163 0.00193 0.07940 -0.01093 -0.00946
42 0.01672 -0.19575 0.05472 0.21394 0.01294 0.10831
43 0.12502 -0.08149 -0.29921 0.39178 -0.35322 -0.00544
44 -0.02649 -0.04379 0.18885 -0.18803 0.16210 0.02388
45 0.01596 0.05505 -0.11029 0.04880 -0.04765 -0.03521
46 -0.19034 -0.10274 -0.23195 -0.24574 -0.38079 -0.14135
47 0.17394 0.18480 0.06209 0.17119 0.18311 0.08023
48 -0.10401 -0.08610 -0.04125 -0.05460 -0.12639 -0.03662
49 0.02978 0.02269 0.06966 -0.01941 0.02671 -0.07194
50 -0.05480 -0.03741 -0.13870 0.03802 -0.04677 0.14405
51 -0.05204 -0.00629 -0.10567 0.03978 -0.03136 0.11056
52 -0.16729 0.04683 -0.21964 0.07152 0.06729 -0.03766
53 -0.00044 0.03891 0.01767 0.02806 -0.05036 -0.00368
54 0.08194 -0.02703 0.09658 -0.03339 -0.03140 0.01780
55 0.20542 -0.02325 0.21949 -0.06196 -0.06305 0.02154
56 -0.05200 0.01009 -0.05830 0.02650 0.00567 -0.00164
57 -0.02967 0.02973 -0.04348 0.04190 -0.02169 -0.00363
43 44 45 46 47 48
P.Frequency 1436.24 1500.08 1505.81 1667.46 1782.50 1819.84
1 0.00809 0.00064 -0.00083 0.00000 -0.00353 -0.00604
2 0.00445 -0.00155 -0.00301 0.00007 0.00332 0.01134
3 -0.01851 -0.00404 0.00071 -0.00021 0.00939 0.01445
4 -0.00632 0.01109 0.00716 0.00029 0.01630 0.04135
5 -0.01861 0.00134 0.01010 -0.00118 -0.05820 -0.19046
6 0.01282 -0.00397 -0.00732 0.00044 -0.03859 -0.09604
7 -0.00158 -0.00201 0.00014 -0.00005 -0.00886 -0.02483
8 0.01630 0.00460 -0.00234 0.00047 0.03820 0.11675
9 0.00359 0.00182 0.00001 0.00008 0.02069 0.05841
10 0.00356 0.03439 0.00821 0.00024 -0.00099 -0.00472
11 -0.00422 0.00165 -0.00083 0.00147 0.00404 0.01230
12 -0.01307 0.06321 0.03905 -0.00157 0.00595 0.01089
13 -0.00947 0.01862 -0.02952 0.00269 0.00411 -0.00631
14 -0.00295 0.01851 -0.05074 -0.00065 -0.00082 0.00283
15 0.00195 -0.01361 0.04138 0.00365 0.00360 -0.00142
16 -0.01310 0.00447 -0.01119 -0.00350 -0.01513 0.00582
17 0.03604 0.01182 -0.01523 -0.02099 -0.01060 0.00330
18 0.00919 -0.00306 -0.00072 -0.01364 0.00015 0.00055
19 0.11082 -0.00956 0.00356 0.02943 0.03979 -0.02246
20 0.03695 -0.01298 0.03549 0.03239 0.04346 -0.01487
21 0.03116 -0.00364 -0.00150 -0.01721 -0.00081 -0.00004
22 0.04411 0.00035 -0.01005 -0.00592 0.20071 -0.06707
23 -0.10304 -0.01490 0.00745 0.01047 0.07107 -0.02053
24 -0.07468 -0.00602 0.00887 0.00598 -0.05412 0.02012
25 -0.03485 0.00096 0.00718 0.00155 -0.11769 0.03897
26 0.00892 0.00278 0.00173 -0.00139 -0.04402 0.01237
27 0.01936 -0.00016 -0.00294 -0.00114 0.03099 -0.01094
28 -0.00750 -0.00203 0.00208 0.00171 -0.01913 0.00745
29 0.08379 0.00773 -0.00398 -0.00426 -0.01570 0.00332
30 0.04702 0.00513 -0.00341 -0.00245 0.00038 -0.00180
31 -0.00870 -0.00163 0.00256 -0.06815 -0.00132 0.00138
32 -0.00979 -0.00265 0.00211 -0.02141 0.00002 -0.00025
33 0.00776 0.00062 0.00003 -0.00431 0.00132 -0.00069
34 -0.08317 -0.01937 0.00492 0.00242 0.00163 0.04725
35 -0.14186 -0.06386 -0.01337 0.00299 0.00936 0.11135
36 0.15642 0.07563 0.02061 -0.00144 -0.05951 -0.13291
37 0.02683 -0.30749 -0.14456 -0.00537 -0.00444 0.04223
38 0.02459 -0.36617 -0.17457 0.00256 -0.01889 -0.01881
39 0.02241 -0.35594 -0.15623 0.00327 -0.02326 -0.05586
40 -0.03118 -0.22486 -0.06167 0.00605 -0.02462 -0.03139
41 -0.01874 0.37780 0.16936 -0.00423 0.01820 -0.00725
42 0.04852 -0.43002 -0.23148 0.00248 0.00167 0.05524
43 0.09943 -0.10439 0.16263 -0.02467 -0.01068 0.02737
44 -0.03413 -0.04656 0.12884 0.01249 0.01507 -0.01147
45 -0.03383 0.26634 -0.57423 -0.00855 -0.02475 -0.00140
46 0.01049 -0.11601 0.28290 -0.00813 0.00145 0.02397
47 0.07505 -0.25878 0.52873 -0.00991 0.01045 -0.00097
48 -0.00132 -0.01586 0.06217 0.00593 0.00242 0.00786
49 0.26292 0.01554 -0.00604 -0.01514 -0.05215 0.01354
50 -0.51131 -0.03423 0.01001 0.02778 0.14575 -0.03895
51 -0.36175 -0.02545 0.01253 0.00834 0.09290 -0.02717
52 0.07711 0.00915 0.00517 0.43308 0.00096 -0.00126
53 0.01514 0.00577 -0.00358 0.47272 -0.00325 -0.00259
54 -0.04145 -0.00404 -0.00369 -0.19954 0.00125 -0.00089
55 -0.00726 -0.00232 0.00275 0.55200 -0.00641 0.00299
56 -0.00576 0.00139 -0.00331 -0.02884 0.00293 -0.00206
57 0.01481 0.00562 -0.00692 0.38687 0.00484 -0.00466
49 50 51 52 53 54
P.Frequency 3023.63 3048.61 3062.45 3070.68 3116.53 3420.46
1 -0.00005 -0.00031 0.00008 -0.00027 0.00011 -0.00343
2 -0.00015 0.00007 -0.00066 0.00001 0.00054 0.00964
3 0.00015 0.00008 0.00021 0.00029 0.00005 0.00656
4 0.00028 0.00010 0.00022 0.00067 0.00014 0.00001
5 0.00013 0.00012 0.00108 0.00045 -0.00248 0.00135
6 -0.00079 -0.00011 -0.00081 -0.00063 -0.00006 -0.00020
7 -0.00001 0.00006 0.00010 0.00001 -0.00022 0.00005
8 0.00011 0.00000 -0.00011 -0.00015 0.00073 -0.00071
9 0.00017 0.00002 0.00006 -0.00011 0.00004 -0.00008
10 -0.00134 0.00871 0.02782 0.02677 -0.00080 -0.00002
11 0.00198 0.00524 0.01198 0.00240 -0.08841 0.00002
12 -0.00175 0.01084 0.03585 0.03617 0.01126 0.00004
13 -0.03359 -0.00857 -0.00575 0.00672 -0.00191 -0.00022
14 -0.03515 -0.03164 -0.02890 0.03874 -0.00626 0.00006
15 0.04444 -0.02924 -0.03505 0.04854 -0.00424 0.00009
16 0.00053 -0.01196 0.00666 -0.00302 -0.00026 0.00191
17 -0.00130 0.00778 -0.00487 0.00304 0.00014 -0.00021
18 -0.00655 0.06525 -0.03900 0.01877 -0.00087 -0.00084
19 -0.01526 0.14385 -0.08164 0.03729 -0.00133 -0.00622
20 0.01062 -0.09746 0.05557 -0.02660 0.00112 -0.00158
21 0.08238 -0.78015 0.45686 -0.21996 0.00924 0.00444
22 0.00027 -0.00053 0.00095 0.00018 -0.00010 -0.01010
23 0.00056 0.00050 0.00042 -0.00021 0.00007 0.00115
24 0.00024 0.00105 -0.00092 0.00023 0.00005 0.00475
25 -0.00018 0.00013 -0.00061 -0.00017 0.00014 0.00379
26 -0.00019 0.00010 -0.00004 0.00010 -0.00028 0.00012
27 0.00001 -0.00019 0.00007 -0.00014 0.00010 -0.00162
28 -0.00006 -0.00009 -0.00018 0.00009 -0.00003 -0.04912
29 -0.00020 -0.00038 0.00018 -0.00006 -0.00005 -0.02886
30 -0.00014 0.00002 0.00018 -0.00011 -0.00002 0.00412
31 0.00020 -0.00045 0.00039 -0.00021 0.00000 -0.00295
32 -0.00016 0.00056 -0.00031 -0.00007 -0.00003 -0.00107
33 0.00016 -0.00096 0.00101 -0.00057 0.00008 -0.00004
34 0.00027 0.00188 -0.00135 0.00162 0.00060 0.04857
35 0.00093 -0.00066 0.00161 -0.00303 0.00134 -0.15276
36 -0.00030 -0.00052 0.00194 -0.00176 -0.00358 -0.09895
37 0.00832 -0.02822 -0.10745 -0.12562 -0.22444 -0.00084
38 -0.03314 0.08528 0.31511 0.36396 0.60912 -0.00061
39 0.02064 -0.04904 -0.18335 -0.21819 -0.37926 0.00102
40 0.00417 -0.07393 -0.22468 -0.19374 0.23346 -0.00080
41 0.00974 -0.15442 -0.46499 -0.39611 0.45752 -0.00079
42 0.00287 -0.07963 -0.23784 -0.20191 0.24673 -0.00018
43 0.21038 0.16215 0.14108 -0.19298 0.03182 -0.00024
44 0.49117 0.36664 0.32808 -0.43410 0.06623 -0.00431
45 0.21460 0.14463 0.12785 -0.17237 0.02567 -0.00046
46 0.18770 -0.05885 -0.07534 0.11004 -0.00696 0.00011
47 -0.07090 0.01484 0.01726 -0.02761 0.00387 0.00060
48 -0.74781 0.20753 0.29316 -0.40905 0.02555 0.00085
49 0.00245 0.00593 -0.00140 -0.00072 0.00119 0.83992
50 0.00021 0.00060 0.00013 -0.00137 0.00018 0.42318
51 -0.00070 -0.00322 0.00062 0.00020 -0.00047 -0.10916
52 0.00285 0.00083 -0.00168 0.00071 -0.00005 0.02071
53 0.00161 -0.00428 0.00228 -0.00148 0.00005 -0.00689
54 -0.00222 0.00712 -0.00469 0.00232 -0.00059 0.03387
55 0.00417 0.00165 0.00057 -0.00126 0.00069 0.01288
56 0.00095 -0.00065 0.00102 0.00010 0.00044 0.04419
57 0.00150 -0.00121 -0.00147 0.00227 -0.00038 -0.01890
55 56 57
P.Frequency 3468.26 3524.66 3599.25
1 0.01684 -0.00014 0.00010
2 -0.04822 0.00054 -0.00019
3 -0.03213 0.00035 -0.00018
4 0.00005 -0.00000 0.00001
5 -0.00542 0.00002 -0.00019
6 0.00031 -0.00003 -0.00004
7 -0.00015 0.00003 -0.00001
8 0.00285 -0.00002 0.00006
9 0.00037 0.00001 0.00004
10 0.00015 0.00003 0.00002
11 0.00050 -0.00002 -0.00001
12 0.00001 0.00005 0.00005
13 -0.00053 0.00046 -0.00034
14 0.00036 0.00005 -0.00030
15 -0.00007 0.00005 -0.00004
16 0.00038 0.00098 0.00045
17 0.00005 -0.00124 0.00029
18 0.00039 -0.00159 -0.00067
19 -0.00245 0.00416 -0.00141
20 -0.00028 -0.00055 0.00086
21 -0.00283 0.00544 0.00781
22 0.00385 0.00026 -0.00045
23 0.00253 0.00027 -0.00011
24 -0.00055 0.00010 -0.00012
25 -0.00280 -0.00008 0.00019
26 -0.00121 0.00001 0.00006
27 0.00072 0.00001 -0.00003
28 -0.01122 0.00355 -0.00047
29 -0.00557 0.00195 -0.00028
30 0.00157 -0.00039 0.00002
31 -0.00115 -0.04176 -0.01060
32 -0.00129 -0.03022 0.05065
33 0.00002 -0.01955 -0.05861
34 -0.24776 0.00281 -0.00130
35 0.76680 -0.00872 0.00401
36 0.49569 -0.00552 0.00254
37 0.00149 0.00022 -0.00056
38 0.00014 -0.00004 0.00073
39 -0.00474 0.00013 -0.00039
40 -0.00175 0.00023 -0.00017
41 0.00276 -0.00013 -0.00007
42 -0.00252 0.00013 -0.00005
43 -0.00002 -0.00095 0.00129
44 -0.00441 0.00081 0.00102
45 0.00004 -0.00199 0.00191
46 0.00249 -0.00043 0.00049
47 -0.00014 0.00090 -0.00098
48 -0.00124 0.00020 0.00082
49 0.16422 -0.05782 0.00749
50 0.08884 -0.03085 0.00424
51 -0.01900 0.00619 -0.00147
52 0.00649 0.36889 0.35293
53 -0.00241 -0.14566 -0.10564
54 0.01049 0.57823 0.54707
55 0.00445 0.18920 -0.20488
56 0.01792 0.57559 -0.59850
57 -0.00939 -0.29396 0.26819
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.082 0.033 0.198
2 -0.000 || 0.092 -0.069 0.190
3 -0.000 || -0.040 0.129 -0.087
4 -0.000 || 0.059 -0.102 0.119
5 -0.000 || 0.048 0.170 0.104
6 0.000 || -0.007 0.122 -0.007
7 68.669 || 0.353 -0.116 0.106
8 93.387 || -0.292 -0.098 0.034
9 108.585 || -0.302 0.030 0.250
10 148.988 || -0.374 0.190 0.341
11 199.669 || -0.120 0.307 -0.140
12 244.141 || 0.236 -0.293 0.085
13 265.656 || 0.095 0.414 -0.357
14 334.998 || -0.324 -0.530 -0.227
15 339.116 || -0.155 0.278 -0.036
16 408.019 || 0.001 -0.163 -0.165
17 474.120 || -0.260 0.008 0.224
18 543.815 || -0.323 0.334 0.140
19 594.617 || -0.233 0.063 -0.262
20 641.566 || -0.262 -0.012 0.139
21 733.342 || 0.403 -0.002 0.472
22 764.868 || -0.336 -0.187 0.037
23 800.370 || 0.412 -0.258 -0.186
24 833.203 || 1.144 -0.007 -0.240
25 855.963 || 0.126 0.270 0.618
26 865.064 || -1.399 0.501 0.220
27 902.383 || 0.246 -0.322 1.257
28 931.602 || 1.020 -0.949 -0.147
29 972.582 || -0.174 -0.113 0.359
30 1031.100 || -0.027 -0.065 -0.208
31 1047.565 || -0.446 0.522 -0.001
32 1095.913 || -0.333 -0.645 0.077
33 1171.088 || 0.115 0.611 -0.693
34 1180.490 || -0.269 0.409 -0.142
35 1244.967 || -0.490 0.280 0.108
36 1263.873 || 0.186 0.601 -0.557
37 1306.704 || -0.046 -0.264 0.193
38 1345.176 || 0.478 0.003 -0.176
39 1369.331 || 0.516 -0.388 -0.468
40 1379.898 || 0.050 0.470 -0.045
41 1391.586 || -0.340 -0.220 -0.203
42 1423.014 || -0.901 -1.173 1.703
43 1436.238 || 1.168 -2.781 -1.234
44 1500.083 || -0.368 -0.285 -0.255
45 1505.813 || -0.161 0.372 -0.196
46 1667.457 || 0.750 0.583 0.253
47 1782.497 || 2.758 -0.103 -1.189
48 1819.837 || 0.092 -2.573 -0.882
49 3023.633 || -0.455 -0.313 0.423
50 3048.605 || -0.269 -0.289 0.167
51 3062.446 || 0.299 -0.179 -0.159
52 3070.683 || 0.243 0.164 0.611
53 3116.530 || -0.010 -0.526 0.019
54 3420.460 || 2.458 0.941 -0.179
55 3468.260 || -1.433 3.183 1.485
56 3524.664 || 0.193 0.023 0.073
57 3599.245 || 0.164 -0.292 0.484
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.002046 0.047 1.995 0.369
2 -0.000 || 0.002131 0.049 2.078 0.384
3 -0.000 || 0.001118 0.026 1.090 0.201
4 -0.000 || 0.001218 0.028 1.187 0.220
5 -0.000 || 0.001824 0.042 1.778 0.329
6 0.000 || 0.000647 0.015 0.631 0.117
7 68.669 || 0.006476 0.149 6.313 1.167
8 93.387 || 0.004163 0.096 4.058 0.750
9 108.585 || 0.006718 0.155 6.549 1.211
10 148.988 || 0.012651 0.292 12.332 2.280
11 199.669 || 0.005560 0.128 5.420 1.002
12 244.141 || 0.006455 0.149 6.292 1.163
13 265.656 || 0.013340 0.308 13.004 2.404
14 334.998 || 0.018990 0.438 18.513 3.423
15 339.116 || 0.004457 0.103 4.345 0.803
16 408.019 || 0.002330 0.054 2.272 0.420
17 474.120 || 0.005116 0.118 4.988 0.922
18 543.815 || 0.010221 0.236 9.964 1.842
19 594.617 || 0.005507 0.127 5.369 0.993
20 641.566 || 0.003823 0.088 3.727 0.689
21 733.342 || 0.016687 0.385 16.267 3.008
22 764.868 || 0.006464 0.149 6.301 1.165
23 800.370 || 0.011745 0.271 11.450 2.117
24 833.203 || 0.059178 1.365 57.690 10.667
25 855.963 || 0.020392 0.470 19.880 3.676
26 865.064 || 0.097741 2.255 95.282 17.618
27 902.383 || 0.075618 1.745 73.716 13.630
28 931.602 || 0.085003 1.961 82.865 15.322
29 972.582 || 0.007451 0.172 7.263 1.343
30 1031.100 || 0.002092 0.048 2.040 0.377
31 1047.565 || 0.020424 0.471 19.910 3.681
32 1095.913 || 0.023128 0.534 22.546 4.169
33 1171.088 || 0.037565 0.867 36.620 6.771
34 1180.490 || 0.011274 0.260 10.990 2.032
35 1244.967 || 0.014325 0.330 13.964 2.582
36 1263.873 || 0.030593 0.706 29.824 5.514
37 1306.704 || 0.004719 0.109 4.601 0.851
38 1345.176 || 0.011243 0.259 10.960 2.027
39 1369.331 || 0.027570 0.636 26.876 4.969
40 1379.898 || 0.009791 0.226 9.544 1.765
41 1391.586 || 0.008881 0.205 8.658 1.601
42 1423.014 || 0.220468 5.086 214.923 39.739
43 1436.238 || 0.460353 10.621 448.774 82.978
44 1500.083 || 0.012209 0.282 11.902 2.201
45 1505.813 || 0.008776 0.202 8.555 1.582
46 1667.457 || 0.041856 0.966 40.803 7.545
47 1782.497 || 0.391584 9.034 381.736 70.582
48 1819.837 || 0.320962 7.405 312.890 57.853
49 3023.633 || 0.020957 0.483 20.430 3.777
50 3048.605 || 0.007965 0.184 7.765 1.436
51 3062.446 || 0.006349 0.146 6.189 1.144
52 3070.683 || 0.019915 0.459 19.414 3.590
53 3116.530 || 0.011995 0.277 11.693 2.162
54 3420.460 || 0.301585 6.958 294.000 54.360
55 3468.260 || 0.623780 14.391 608.091 112.435
56 3524.664 || 0.001858 0.043 1.811 0.335
57 3599.245 || 0.015015 0.346 14.637 2.706
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 3560.8s wall: 3599.3s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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
N 6-311++G(2d,2p) 11 29 5s4p2d
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 8.000 1.576
2 6.000 2.096
3 8.000 1.576
4 6.000 2.096
5 6.000 2.096
6 6.000 2.096
7 1.000 1.172
8 6.000 2.096
9 8.000 1.576
10 8.000 1.576
11 7.000 2.126
12 1.000 1.172
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
16 1.000 1.172
17 1.000 1.172
18 1.000 1.172
19 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -3.38727877 0.23990343 2.76127978 1.576
2 -3.04614649 2.38998325 1.45253275 2.096
3 -3.44239154 4.41954789 2.39976966 1.576
4 -2.08831397 2.09424509 -1.25036933 2.096
5 0.81098058 1.96141752 -1.41371556 2.096
6 2.11841891 -0.19078054 0.05787059 2.096
7 1.72161041 0.03839737 2.06816268 1.172
8 1.03416769 -2.77913224 -0.69631894 2.096
9 -1.07152703 -3.46660214 -0.10902143 1.576
10 2.56862615 -4.20225663 -2.07398398 1.576
11 4.85213192 -0.17533316 -0.45771378 2.126
12 -2.85487951 -1.23150834 1.76662502 1.172
13 -2.70674455 3.76095368 -2.28175408 1.172
14 -2.93627691 0.44098505 -2.13445931 1.172
15 1.59454142 3.73479939 -0.70844004 1.172
16 1.34590812 1.80892034 -3.40262584 1.172
17 4.15554033 -3.23253052 -2.18325247 1.172
18 5.88086916 -0.49045969 1.12195799 1.172
19 5.42692945 1.48552867 -1.20717454 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 53, 0 ) 0
2 ( 48, 0 ) 0
3 ( 65, 0 ) 0
4 ( 47, 0 ) 0
5 ( 39, 0 ) 0
6 ( 21, 0 ) 0
7 ( 29, 0 ) 0
8 ( 48, 0 ) 0
9 ( 50, 0 ) 0
10 ( 53, 0 ) 0
11 ( 81, 0 ) 0
12 ( 24, 0 ) 0
13 ( 31, 0 ) 0
14 ( 27, 0 ) 0
15 ( 30, 0 ) 0
16 ( 29, 0 ) 0
17 ( 28, 0 ) 0
18 ( 21, 0 ) 0
19 ( 21, 0 ) 0
number of -cosmo- surface points = 745
molecular surface = 164.933 angstrom**2
molecular volume = 101.301 angstrom**3
G(cav/disp) = 1.685 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 380
number of shells: 164
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 895
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14548E-06
Largest S eigenvalue : 6.14548E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H9N1O4 charge=0 mult=1 machinejob:constance
Time after variat. SCF: 5413.4
Time prior to 1st pass: 5413.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247080
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -551.8351835203 -1.12D+03 1.55D-06 1.36D-07 5419.0
d= 0,ls=0.0,diis 2 -551.8351834713 4.91D-08 3.52D-06 6.96D-07 5424.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243992
Stack Space remaining (MW): 62.26 62256676
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -551.8617819942 -2.66D-02 3.27D-03 1.84D-02 5431.7
d= 0,ls=0.0,diis 2 -551.8660889072 -4.31D-03 3.11D-04 1.70D-02 5438.8
d= 0,ls=0.0,diis 3 -551.8672731376 -1.18D-03 1.84D-04 4.88D-03 5445.9
d= 0,ls=0.0,diis 4 -551.8676696273 -3.96D-04 5.84D-05 2.97D-04 5453.0
d= 0,ls=0.0,diis 5 -551.8676880626 -1.84D-05 2.07D-05 9.16D-05 5460.1
d= 0,ls=0.0,diis 6 -551.8676957064 -7.64D-06 5.11D-06 3.87D-06 5467.2
d= 0,ls=0.0,diis 7 -551.8676960394 -3.33D-07 1.14D-06 4.08D-07 5474.3
Total DFT energy = -551.867696039363
One electron energy = -1880.627683166828
Coulomb energy = 832.286230078239
Exchange-Corr. energy = -71.883007933223
Nuclear repulsion energy = 568.651498755249
Numeric. integr. density = 78.000042588482
Total iterative time = 60.9s
COSMO solvation results
-----------------------
gas phase energy = -551.8351834713
sol phase energy = -551.8676960394
(electrostatic) solvation energy = 0.0325125681 ( 20.40 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.019685D+01
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565068 4 C s 89 0.452754 4 C s
Vector 11 Occ=2.000000D+00 E=-1.134826D+00
MO Center= 6.8D-01, -1.8D+00, -6.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.388830 10 O s 219 0.269245 9 O s
252 0.241868 10 O s 190 0.227624 8 C s
223 0.157386 9 O s
Vector 12 Occ=2.000000D+00 E=-1.120524D+00
MO Center= -1.7D+00, 9.2D-01, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.377764 1 O s 64 0.286160 3 O s
10 0.230511 1 O s 35 0.231580 2 C s
68 0.179739 3 O s
Vector 13 Occ=2.000000D+00 E=-1.055748D+00
MO Center= 1.9D-01, -1.6D+00, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.388289 9 O s 248 -0.320206 10 O s
223 0.289094 9 O s 252 -0.206503 10 O s
Vector 14 Occ=2.000000D+00 E=-1.041697D+00
MO Center= -1.6D+00, 1.0D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.372853 3 O s 6 0.349251 1 O s
68 -0.264131 3 O s 10 0.220545 1 O s
Vector 15 Occ=2.000000D+00 E=-9.180813D-01
MO Center= 2.1D+00, -1.4D-02, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.422484 11 N s 151 0.239216 6 C s
281 0.222583 11 N s
Vector 16 Occ=2.000000D+00 E=-8.100086D-01
MO Center= -1.2D-02, 8.4D-01, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.292767 4 C s 122 0.294096 5 C s
277 -0.175900 11 N s
Vector 17 Occ=2.000000D+00 E=-7.291629D-01
MO Center= 4.3D-01, 1.7D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.286858 6 C s 93 -0.242023 4 C s
277 -0.186259 11 N s 190 0.164530 8 C s
Vector 18 Occ=2.000000D+00 E=-6.620512D-01
MO Center= 7.2D-02, 2.4D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.286061 5 C s 190 -0.218686 8 C s
35 -0.197394 2 C s
Vector 19 Occ=2.000000D+00 E=-6.323081D-01
MO Center= -2.3D-01, -4.5D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.201987 1 O py 249 -0.173222 10 O px
Vector 20 Occ=2.000000D+00 E=-6.211520D-01
MO Center= -7.1D-02, -7.9D-01, 2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.214506 10 O px 8 0.207305 1 O py
35 0.176555 2 C s 190 -0.172565 8 C s
Vector 21 Occ=2.000000D+00 E=-5.521438D-01
MO Center= 2.3D-01, 2.2D-02, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.161012 8 C s
Vector 22 Occ=2.000000D+00 E=-5.304230D-01
MO Center= 1.0D+00, 1.5D-02, 5.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.157850 11 N pz
Vector 23 Occ=2.000000D+00 E=-5.152174D-01
MO Center= 2.3D-01, -2.9D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.166954 11 N px 223 -0.164882 9 O s
190 0.161219 8 C s 219 -0.154974 9 O s
Vector 24 Occ=2.000000D+00 E=-5.089595D-01
MO Center= -8.0D-02, 3.0D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.152566 3 O s
Vector 25 Occ=2.000000D+00 E=-4.951896D-01
MO Center= -3.5D-01, -1.5D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.186937 9 O px
Vector 26 Occ=2.000000D+00 E=-4.784394D-01
MO Center= -4.8D-01, 4.4D-01, 3.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.204815 3 O py 68 0.178746 3 O s
64 0.154658 3 O s
Vector 27 Occ=2.000000D+00 E=-4.700143D-01
MO Center= -1.8D-02, 3.7D-01, 2.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.142943 1 O pz 101 -0.136198 4 C s
43 0.133155 2 C s
Vector 28 Occ=2.000000D+00 E=-4.630181D-01
MO Center= -2.8D-03, -7.6D-02, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.145831 2 C px 222 -0.142977 9 O pz
278 -0.138061 11 N px 101 -0.133350 4 C s
Vector 29 Occ=2.000000D+00 E=-4.476932D-01
MO Center= -6.1D-02, 1.3D-01, -2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.165088 10 O py
Vector 30 Occ=2.000000D+00 E=-4.183527D-01
MO Center= -5.0D-02, -2.9D-01, -4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.140656 4 C py
Vector 31 Occ=2.000000D+00 E=-4.073936D-01
MO Center= -3.5D-01, 8.3D-02, 8.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.171724 6 C s 250 0.165807 10 O py
130 0.154642 5 C s
Vector 32 Occ=2.000000D+00 E=-3.906772D-01
MO Center= -1.8D-02, 5.9D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.169824 4 C px 123 -0.165623 5 C px
198 0.164153 8 C s
Vector 33 Occ=2.000000D+00 E=-3.760083D-01
MO Center= 2.0D-02, 3.2D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.160779 5 C px 94 0.152626 4 C px
Vector 34 Occ=2.000000D+00 E=-3.626650D-01
MO Center= -2.5D-01, 6.0D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.153223 13 H s
Vector 35 Occ=2.000000D+00 E=-3.509338D-01
MO Center= 2.6D-01, -1.6D+00, -4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -0.256263 9 O pz 101 0.252592 4 C s
251 0.237466 10 O pz 226 -0.232094 9 O pz
255 0.222158 10 O pz 159 -0.206746 6 C s
218 -0.175372 9 O pz 247 0.161943 10 O pz
Vector 36 Occ=2.000000D+00 E=-3.434522D-01
MO Center= -1.6D+00, 1.0D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.272283 3 O px 7 0.269071 1 O px
11 0.256193 1 O px 69 -0.243408 3 O px
61 -0.186532 3 O px 3 0.184302 1 O px
Vector 37 Occ=2.000000D+00 E=-3.229858D-01
MO Center= 5.3D-01, -9.8D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.262634 9 O py 225 0.253747 9 O py
217 0.182584 9 O py
Vector 38 Occ=2.000000D+00 E=-3.015605D-01
MO Center= -1.6D+00, 1.8D+00, 8.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.331403 3 O pz 71 0.312313 3 O pz
101 -0.253427 4 C s 63 0.230095 3 O pz
159 0.161449 6 C s
Vector 39 Occ=2.000000D+00 E=-2.821519D-01
MO Center= 1.7D+00, -5.2D-01, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.232707 11 N py 283 0.225720 11 N py
280 0.205478 11 N pz 281 -0.198540 11 N s
284 0.197073 11 N pz 275 0.161282 11 N py
221 -0.159763 9 O py 225 -0.156498 9 O py
Vector 40 Occ=0.000000D+00 E=-2.742034D-02
MO Center= 4.5D-01, -1.1D+00, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.949964 2 C s 198 0.743389 8 C s
178 -0.733531 7 H s 334 -0.473359 15 H s
131 0.459285 5 C px 197 0.444218 8 C pz
162 0.438760 6 C pz 193 0.305730 8 C pz
285 -0.288230 11 N s 177 -0.281896 7 H s
Vector 41 Occ=0.000000D+00 E=-2.191953D-02
MO Center= -1.1D+00, 1.1D+00, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.537504 2 C s 198 0.836505 8 C s
344 -0.674811 16 H s 314 -0.573444 13 H s
160 0.546001 6 C px 40 -0.507701 2 C px
101 -0.467103 4 C s 162 -0.458153 6 C pz
133 -0.449342 5 C pz 324 -0.422106 14 H s
Vector 42 Occ=0.000000D+00 E=-6.920253D-03
MO Center= 1.7D+00, -1.4D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.155610 2 C s 198 1.706384 8 C s
160 1.256179 6 C px 285 -1.193405 11 N s
178 -1.111156 7 H s 159 1.095559 6 C s
364 -0.794004 18 H s 334 -0.779986 15 H s
200 0.728988 8 C py 130 0.668327 5 C s
Vector 43 Occ=0.000000D+00 E= 3.564704D-03
MO Center= -1.0D+00, 7.0D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.849271 8 C s 159 3.806335 6 C s
130 3.074552 5 C s 101 -2.873885 4 C s
43 -2.384314 2 C s 314 1.513581 13 H s
200 -1.205824 8 C py 304 1.117612 12 H s
161 -1.058066 6 C py 131 -0.991117 5 C px
Vector 44 Occ=0.000000D+00 E= 1.329363D-02
MO Center= 4.8D-01, 8.6D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.318205 8 C s 130 -2.950643 5 C s
314 2.298979 13 H s 101 -1.879579 4 C s
159 -1.693301 6 C s 103 -1.590350 4 C py
200 1.403278 8 C py 334 1.307961 15 H s
178 -1.216783 7 H s 131 -1.163081 5 C px
Vector 45 Occ=0.000000D+00 E= 1.600584D-02
MO Center= 7.2D-01, -2.3D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.991854 8 C s 101 3.819913 4 C s
159 -3.107527 6 C s 43 -2.865872 2 C s
178 2.077237 7 H s 130 -1.562517 5 C s
161 1.569337 6 C py 324 -1.544757 14 H s
344 -1.454715 16 H s 354 -1.380882 17 H s
Vector 46 Occ=0.000000D+00 E= 3.854938D-02
MO Center= 4.7D-01, 3.2D-01, -9.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.064604 4 C s 159 -4.723730 6 C s
178 2.358388 7 H s 160 2.298099 6 C px
324 -2.297901 14 H s 334 2.120208 15 H s
161 -2.092193 6 C py 130 -2.064069 5 C s
198 -1.617564 8 C s 131 1.469437 5 C px
Vector 47 Occ=0.000000D+00 E= 4.026166D-02
MO Center= 1.0D-01, 6.1D-01, 1.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.690216 2 C s 130 -4.108437 5 C s
159 -3.716307 6 C s 314 3.372438 13 H s
198 2.481831 8 C s 304 -2.268844 12 H s
102 2.226362 4 C px 178 2.118523 7 H s
131 2.032950 5 C px 103 -1.963452 4 C py
Vector 48 Occ=0.000000D+00 E= 4.070843D-02
MO Center= 1.3D-01, 3.0D-02, -6.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.364168 4 C s 43 -7.242844 2 C s
130 4.439314 5 C s 198 -4.285778 8 C s
314 3.037916 13 H s 324 -2.909999 14 H s
104 2.877369 4 C pz 103 -2.727473 4 C py
178 -2.613276 7 H s 162 2.489436 6 C pz
Vector 49 Occ=0.000000D+00 E= 4.726687D-02
MO Center= -3.7D-01, 1.5D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.626894 8 C s 101 6.273883 4 C s
159 -5.315365 6 C s 130 -3.335185 5 C s
344 3.227926 16 H s 43 -3.114764 2 C s
200 2.949477 8 C py 334 -2.538795 15 H s
46 2.289525 2 C pz 178 2.179452 7 H s
Vector 50 Occ=0.000000D+00 E= 4.950077D-02
MO Center= -1.3D-01, 6.3D-01, -5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.949949 4 C s 43 -6.747927 2 C s
324 -5.209017 14 H s 159 -5.028978 6 C s
334 -4.956817 15 H s 344 4.791271 16 H s
103 -3.734161 4 C py 133 3.544611 5 C pz
314 3.235406 13 H s 178 3.179873 7 H s
Vector 51 Occ=0.000000D+00 E= 7.312059D-02
MO Center= 1.2D+00, 6.9D-01, 1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.462783 4 C s 159 -6.869999 6 C s
43 -6.364400 2 C s 178 -5.284821 7 H s
162 4.229069 6 C pz 285 3.891505 11 N s
364 3.889002 18 H s 130 -3.433766 5 C s
198 2.895897 8 C s 334 2.872877 15 H s
Vector 52 Occ=0.000000D+00 E= 7.385605D-02
MO Center= -8.5D-02, -4.6D-01, 1.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.942893 2 C s 101 -7.294588 4 C s
130 -5.910786 5 C s 198 5.928340 8 C s
200 3.864681 8 C py 161 2.928808 6 C py
45 -2.599727 2 C py 46 -2.561071 2 C pz
334 2.532640 15 H s 14 -2.488255 1 O s
Vector 53 Occ=0.000000D+00 E= 8.392939D-02
MO Center= 5.3D-01, 2.5D-01, 2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.208317 8 C s 101 6.587252 4 C s
159 -4.446676 6 C s 131 4.110203 5 C px
285 -4.098452 11 N s 178 -3.313866 7 H s
102 3.255971 4 C px 162 2.875207 6 C pz
130 -2.535114 5 C s 160 2.487732 6 C px
Vector 54 Occ=0.000000D+00 E= 8.791318D-02
MO Center= -6.1D-01, 2.7D-01, 8.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.277305 2 C s 101 -5.702475 4 C s
160 5.037872 6 C px 198 4.898236 8 C s
285 -3.003528 11 N s 200 2.873936 8 C py
46 -2.786663 2 C pz 334 -2.585157 15 H s
103 -2.470229 4 C py 44 2.440807 2 C px
Vector 55 Occ=0.000000D+00 E= 9.486524D-02
MO Center= 1.7D-02, -7.7D-01, -3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.019434 6 C s 201 -3.596196 8 C pz
324 -3.296762 14 H s 162 3.039794 6 C pz
130 2.860829 5 C s 178 -2.549795 7 H s
314 1.935233 13 H s 43 1.857220 2 C s
101 -1.709013 4 C s 161 -1.563966 6 C py
Vector 56 Occ=0.000000D+00 E= 9.872507D-02
MO Center= -3.2D-01, 5.4D-01, -2.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.288675 4 C s 43 -9.001787 2 C s
159 -7.964952 6 C s 198 5.563413 8 C s
131 5.440439 5 C px 46 4.345796 2 C pz
160 3.377574 6 C px 344 -3.293033 16 H s
102 2.998105 4 C px 104 2.968151 4 C pz
Vector 57 Occ=0.000000D+00 E= 1.008180D-01
MO Center= 1.1D-01, 7.8D-02, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.739594 8 C s 101 10.017952 4 C s
43 -9.033359 2 C s 161 -5.600488 6 C py
104 5.038983 4 C pz 324 3.527965 14 H s
285 3.268926 11 N s 130 2.972684 5 C s
178 2.841621 7 H s 131 2.640403 5 C px
Vector 58 Occ=0.000000D+00 E= 1.075978D-01
MO Center= -7.3D-01, 6.7D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.405917 8 C s 43 9.777298 2 C s
159 -6.489190 6 C s 130 -6.346809 5 C s
101 5.203176 4 C s 200 3.580091 8 C py
161 3.404509 6 C py 314 -3.398117 13 H s
304 -3.036332 12 H s 178 -2.801115 7 H s
Vector 59 Occ=0.000000D+00 E= 1.109495D-01
MO Center= 1.1D+00, 2.7D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.803637 6 C s 130 15.810089 5 C s
101 -15.358458 4 C s 198 -11.866003 8 C s
285 -8.614814 11 N s 160 7.871849 6 C px
43 5.413836 2 C s 102 -5.182504 4 C px
199 -4.718126 8 C px 162 -4.621021 6 C pz
Vector 60 Occ=0.000000D+00 E= 1.225909D-01
MO Center= 3.2D-01, 6.9D-01, -7.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.711010 4 C s 159 -9.581408 6 C s
131 5.946451 5 C px 178 5.448152 7 H s
314 -4.640826 13 H s 130 -4.530935 5 C s
103 3.274292 4 C py 304 2.907028 12 H s
160 -2.585564 6 C px 104 -2.568741 4 C pz
Vector 61 Occ=0.000000D+00 E= 1.270292D-01
MO Center= 2.0D-01, 1.7D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.345624 2 C s 198 -16.884925 8 C s
101 -12.328945 4 C s 159 9.685079 6 C s
104 -8.017157 4 C pz 161 -7.988719 6 C py
130 5.999714 5 C s 131 5.653468 5 C px
46 -4.699162 2 C pz 178 -4.134607 7 H s
Vector 62 Occ=0.000000D+00 E= 1.298717D-01
MO Center= -3.7D-02, 1.1D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -8.135983 7 H s 162 7.593646 6 C pz
198 -5.774155 8 C s 101 5.134878 4 C s
131 4.889255 5 C px 160 -4.611222 6 C px
132 -4.547605 5 C py 199 4.488995 8 C px
133 -4.020562 5 C pz 44 3.494252 2 C px
Vector 63 Occ=0.000000D+00 E= 1.375202D-01
MO Center= 4.3D-01, 6.1D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.630394 2 C s 101 -8.447820 4 C s
178 5.810615 7 H s 46 -5.011256 2 C pz
344 -4.265798 16 H s 334 -4.000183 15 H s
132 3.940838 5 C py 102 3.703092 4 C px
199 3.677238 8 C px 104 -2.576420 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.400071D-01
MO Center= 1.1D-01, 7.8D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.112338 8 C s 159 -15.343890 6 C s
130 -13.208474 5 C s 103 -8.335718 4 C py
101 8.107700 4 C s 161 6.338846 6 C py
324 -5.683677 14 H s 43 5.561952 2 C s
131 5.536254 5 C px 314 5.359031 13 H s
Vector 65 Occ=0.000000D+00 E= 1.464863D-01
MO Center= -3.4D-01, 4.3D-01, -7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.738866 8 C s 130 -14.232944 5 C s
159 -11.975443 6 C s 161 11.458825 6 C py
324 9.119669 14 H s 199 5.598800 8 C px
200 4.256644 8 C py 102 4.160975 4 C px
334 -4.000918 15 H s 104 3.406999 4 C pz
Vector 66 Occ=0.000000D+00 E= 1.518420D-01
MO Center= 1.1D+00, 4.5D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.194047 2 C s 101 -9.683677 4 C s
178 8.269389 7 H s 162 -8.023332 6 C pz
133 7.587635 5 C pz 130 -7.218014 5 C s
344 6.396257 16 H s 104 -5.409285 4 C pz
159 -5.215734 6 C s 161 -5.214522 6 C py
Vector 67 Occ=0.000000D+00 E= 1.563621D-01
MO Center= 4.7D-01, 6.0D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.281576 4 C s 43 -16.133269 2 C s
198 -10.300622 8 C s 130 6.965656 5 C s
314 6.427999 13 H s 131 5.596182 5 C px
104 5.383399 4 C pz 103 -4.578403 4 C py
159 -4.398442 6 C s 161 -3.788101 6 C py
Vector 68 Occ=0.000000D+00 E= 1.573743D-01
MO Center= 2.2D-03, 6.0D-01, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.786434 4 C s 43 -18.274159 2 C s
159 -13.195654 6 C s 198 7.937256 8 C s
344 7.740464 16 H s 133 5.216451 5 C pz
324 -4.956965 14 H s 160 4.155605 6 C px
334 -4.108624 15 H s 46 3.937293 2 C pz
Vector 69 Occ=0.000000D+00 E= 1.641234D-01
MO Center= -6.2D-02, 6.2D-01, -5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.468690 2 C s 159 -17.638175 6 C s
102 12.858908 4 C px 101 12.689646 4 C s
130 -12.292089 5 C s 131 9.545225 5 C px
132 -9.019577 5 C py 198 -6.870801 8 C s
160 6.636494 6 C px 334 5.320313 15 H s
Vector 70 Occ=0.000000D+00 E= 1.683530D-01
MO Center= 1.6D+00, -4.0D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.409580 4 C s 159 -8.774179 6 C s
198 8.320641 8 C s 130 -6.089586 5 C s
43 -5.953965 2 C s 285 5.474889 11 N s
160 -4.243224 6 C px 374 -3.481297 19 H s
131 3.375988 5 C px 161 2.993080 6 C py
Vector 71 Occ=0.000000D+00 E= 1.717271D-01
MO Center= 5.6D-01, 3.4D-01, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.656092 8 C s 161 9.370040 6 C py
130 -8.544688 5 C s 133 -6.766940 5 C pz
103 6.508203 4 C py 159 -6.145902 6 C s
314 -4.688715 13 H s 324 4.352994 14 H s
200 3.869682 8 C py 334 3.764374 15 H s
Vector 72 Occ=0.000000D+00 E= 1.930019D-01
MO Center= 9.4D-01, 5.9D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.448638 4 C s 159 -15.564238 6 C s
43 -8.652200 2 C s 131 7.511608 5 C px
130 -6.891709 5 C s 132 -5.669210 5 C py
102 4.446157 4 C px 104 4.466127 4 C pz
285 3.992287 11 N s 162 3.731469 6 C pz
Vector 73 Occ=0.000000D+00 E= 1.979943D-01
MO Center= -8.5D-02, 5.4D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.093758 4 C s 159 -22.490197 6 C s
198 16.954853 8 C s 130 -13.631772 5 C s
131 8.540163 5 C px 102 5.758482 4 C px
200 3.970945 8 C py 160 3.866170 6 C px
104 3.480461 4 C pz 161 3.488114 6 C py
Vector 74 Occ=0.000000D+00 E= 1.993180D-01
MO Center= 7.3D-01, -7.7D-02, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.546680 4 C s 159 -14.632125 6 C s
131 11.052166 5 C px 198 -10.423262 8 C s
43 -9.644022 2 C s 285 8.742061 11 N s
132 -6.915248 5 C py 162 6.832666 6 C pz
102 6.243770 4 C px 160 -5.996003 6 C px
Vector 75 Occ=0.000000D+00 E= 2.028029D-01
MO Center= 1.0D+00, 3.1D-01, -6.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.002252 8 C s 101 6.996314 4 C s
178 -6.571551 7 H s 162 5.826903 6 C pz
133 -4.358824 5 C pz 130 -4.269072 5 C s
104 4.196889 4 C pz 159 -3.854346 6 C s
43 -3.356201 2 C s 334 3.039792 15 H s
Vector 76 Occ=0.000000D+00 E= 2.122560D-01
MO Center= -4.1D-01, 1.3D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.127955 2 C s 101 -22.713203 4 C s
198 20.637096 8 C s 130 -18.374897 5 C s
104 -10.542649 4 C pz 161 8.321612 6 C py
159 -7.823085 6 C s 46 -7.361282 2 C pz
200 4.886517 8 C py 132 4.100739 5 C py
Vector 77 Occ=0.000000D+00 E= 2.186075D-01
MO Center= 4.5D-01, -2.0D-01, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.897901 4 C s 43 -11.529077 2 C s
198 8.604970 8 C s 162 6.682143 6 C pz
159 -6.069030 6 C s 178 -4.723945 7 H s
103 -4.029176 4 C py 194 -3.949526 8 C s
324 -3.457396 14 H s 161 3.305636 6 C py
Vector 78 Occ=0.000000D+00 E= 2.223552D-01
MO Center= -1.2D-01, 1.2D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.515628 4 C s 159 -24.272721 6 C s
43 -18.847574 2 C s 131 12.044914 5 C px
198 11.143555 8 C s 130 -9.340722 5 C s
102 7.132651 4 C px 162 6.255268 6 C pz
132 -5.616821 5 C py 14 4.660762 1 O s
Vector 79 Occ=0.000000D+00 E= 2.247639D-01
MO Center= 1.7D-01, 2.7D-01, -5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.564959 8 C s 159 -11.057995 6 C s
130 -9.568983 5 C s 101 8.297873 4 C s
131 6.381973 5 C px 133 6.387038 5 C pz
43 5.577188 2 C s 200 5.428532 8 C py
104 -5.023209 4 C pz 334 -4.489554 15 H s
Vector 80 Occ=0.000000D+00 E= 2.330186D-01
MO Center= 4.3D-01, 3.4D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.481848 8 C s 161 15.386012 6 C py
101 -11.390404 4 C s 133 -7.983934 5 C pz
285 -7.276418 11 N s 131 -6.690586 5 C px
130 -5.448171 5 C s 160 4.757671 6 C px
178 -4.773676 7 H s 200 4.403157 8 C py
Vector 81 Occ=0.000000D+00 E= 2.424589D-01
MO Center= -4.0D-01, 9.2D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.461817 2 C s 131 9.187407 5 C px
162 6.181780 6 C pz 46 -5.661927 2 C pz
104 -5.685478 4 C pz 132 -5.268236 5 C py
178 -5.219875 7 H s 344 -4.895843 16 H s
130 -4.666906 5 C s 102 4.607920 4 C px
Vector 82 Occ=0.000000D+00 E= 2.507509D-01
MO Center= 3.4D-01, 4.3D-02, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.422918 4 C s 43 -16.567120 2 C s
159 -10.265660 6 C s 103 6.532493 4 C py
46 5.109400 2 C pz 131 4.640350 5 C px
160 -4.543125 6 C px 104 3.424549 4 C pz
132 -3.421877 5 C py 44 -3.390670 2 C px
Vector 83 Occ=0.000000D+00 E= 2.550778D-01
MO Center= -3.0D-01, 5.0D-01, 7.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.430260 6 C s 130 18.306391 5 C s
43 -15.017050 2 C s 198 -11.101182 8 C s
101 -9.153236 4 C s 102 -8.462533 4 C px
131 -8.324330 5 C px 285 -7.848423 11 N s
178 -6.054547 7 H s 103 4.163378 4 C py
Vector 84 Occ=0.000000D+00 E= 2.596844D-01
MO Center= -4.5D-01, -9.7D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.055536 2 C s 101 -10.170610 4 C s
198 6.391415 8 C s 104 -5.575421 4 C pz
132 5.068064 5 C py 162 -4.273093 6 C pz
200 3.976014 8 C py 130 -3.510829 5 C s
131 -3.267004 5 C px 194 2.957247 8 C s
Vector 85 Occ=0.000000D+00 E= 2.638412D-01
MO Center= 7.1D-02, -5.9D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.523864 4 C s 159 -16.970341 6 C s
198 11.495084 8 C s 43 -9.367335 2 C s
130 -9.082442 5 C s 132 -8.423762 5 C py
103 7.987148 4 C py 131 6.511800 5 C px
104 5.320430 4 C pz 161 5.033223 6 C py
Vector 86 Occ=0.000000D+00 E= 2.696419D-01
MO Center= -5.5D-01, 3.2D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.119231 8 C s 43 7.430115 2 C s
162 5.590062 6 C pz 178 -5.547293 7 H s
155 4.965364 6 C s 126 -4.789633 5 C s
159 -4.798560 6 C s 130 -3.954473 5 C s
101 3.847981 4 C s 103 -3.852104 4 C py
Vector 87 Occ=0.000000D+00 E= 2.735689D-01
MO Center= 1.9D-01, -1.5D+00, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.236582 6 C s 101 -20.914865 4 C s
198 -18.936389 8 C s 130 17.591693 5 C s
43 8.068745 2 C s 200 -7.535587 8 C py
285 -6.744352 11 N s 131 -6.371266 5 C px
162 -6.003014 6 C pz 160 5.679890 6 C px
Vector 88 Occ=0.000000D+00 E= 2.775399D-01
MO Center= 1.6D-02, -7.9D-01, 7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.831851 8 C s 285 -11.017657 11 N s
160 9.015736 6 C px 161 6.446252 6 C py
303 5.698471 12 H s 43 -4.755733 2 C s
200 4.646451 8 C py 162 -4.180143 6 C pz
201 3.968565 8 C pz 159 -3.629880 6 C s
Vector 89 Occ=0.000000D+00 E= 2.808587D-01
MO Center= -3.2D-01, 6.0D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.091182 4 C s 198 -11.241218 8 C s
131 8.273386 5 C px 344 -4.499591 16 H s
132 -4.477063 5 C py 126 4.207906 5 C s
162 4.224725 6 C pz 159 -4.164228 6 C s
161 -3.708573 6 C py 227 3.648723 9 O s
Vector 90 Occ=0.000000D+00 E= 2.881134D-01
MO Center= 3.5D-01, -7.1D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.671934 4 C s 159 -17.483037 6 C s
43 -14.977794 2 C s 198 14.333779 8 C s
130 -9.678272 5 C s 285 8.910508 11 N s
161 7.930811 6 C py 104 7.534675 4 C pz
103 -5.678646 4 C py 162 5.669792 6 C pz
Vector 91 Occ=0.000000D+00 E= 2.944435D-01
MO Center= -8.0D-01, 1.7D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.889067 4 C s 43 -10.230878 2 C s
159 -8.306570 6 C s 160 5.271082 6 C px
285 5.224982 11 N s 324 -5.076942 14 H s
14 4.330559 1 O s 198 4.314258 8 C s
199 -4.307927 8 C px 126 -3.996012 5 C s
Vector 92 Occ=0.000000D+00 E= 2.995382D-01
MO Center= -1.8D-01, 6.1D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.537845 2 C s 101 -23.157253 4 C s
198 -14.867239 8 C s 159 9.000172 6 C s
46 -5.691481 2 C pz 285 -4.948653 11 N s
161 -4.800717 6 C py 160 4.294278 6 C px
199 -4.305786 8 C px 104 -4.268364 4 C pz
Vector 93 Occ=0.000000D+00 E= 3.067398D-01
MO Center= -1.2D+00, 2.6D-01, 9.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.457445 4 C s 159 -20.474360 6 C s
198 15.831436 8 C s 130 -14.767360 5 C s
160 8.132319 6 C px 162 6.778509 6 C pz
102 6.438419 4 C px 43 4.950112 2 C s
178 -4.568073 7 H s 131 4.501245 5 C px
Vector 94 Occ=0.000000D+00 E= 3.084994D-01
MO Center= -3.1D-01, -2.6D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.369693 4 C s 159 -26.213189 6 C s
130 -13.043677 5 C s 43 -11.768884 2 C s
162 10.635253 6 C pz 285 10.616191 11 N s
160 -9.426045 6 C px 131 9.340652 5 C px
198 7.979464 8 C s 102 7.378603 4 C px
Vector 95 Occ=0.000000D+00 E= 3.136545D-01
MO Center= 2.5D-01, -4.2D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.744599 8 C s 159 -18.937281 6 C s
101 17.394027 4 C s 130 -15.616201 5 C s
43 -13.870353 2 C s 161 13.407613 6 C py
285 8.289951 11 N s 160 -7.447658 6 C px
103 6.508940 4 C py 314 -5.520779 13 H s
Vector 96 Occ=0.000000D+00 E= 3.250372D-01
MO Center= 1.5D-02, 5.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.862311 4 C s 159 -18.373366 6 C s
198 10.766864 8 C s 130 -10.444298 5 C s
178 9.649008 7 H s 162 -9.008438 6 C pz
160 8.450601 6 C px 102 7.252722 4 C px
131 4.963904 5 C px 177 4.474103 7 H s
Vector 97 Occ=0.000000D+00 E= 3.403641D-01
MO Center= -4.3D-01, 4.2D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.852276 4 C s 43 -26.481610 2 C s
285 -12.532463 11 N s 104 9.705684 4 C pz
160 9.709954 6 C px 159 -9.174887 6 C s
130 6.758698 5 C s 103 -6.637977 4 C py
72 5.851156 3 O s 46 5.743208 2 C pz
Vector 98 Occ=0.000000D+00 E= 3.500881D-01
MO Center= -2.4D-02, 5.5D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.948216 11 N s 43 -5.292684 2 C s
72 5.082667 3 O s 160 -4.312249 6 C px
101 -4.016584 4 C s 199 -3.211517 8 C px
227 -3.176709 9 O s 334 3.022563 15 H s
178 2.759810 7 H s 162 -2.734130 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.653453D-01
MO Center= -2.9D-01, -4.3D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.062172 2 C s 103 -6.718416 4 C py
160 5.722614 6 C px 130 -5.352955 5 C s
314 4.782653 13 H s 159 -4.579098 6 C s
14 -3.824157 1 O s 178 3.790223 7 H s
324 -3.610352 14 H s 162 -3.399562 6 C pz
Vector 100 Occ=0.000000D+00 E= 3.685238D-01
MO Center= 3.6D-01, -1.7D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.660042 5 C s 43 -21.859754 2 C s
198 -20.318311 8 C s 101 20.042768 4 C s
159 19.149359 6 C s 161 -6.714767 6 C py
227 -6.548556 9 O s 132 -6.450581 5 C py
178 -6.414016 7 H s 285 -6.409678 11 N s
Vector 101 Occ=0.000000D+00 E= 3.772906D-01
MO Center= -4.4D-01, 3.3D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.119859 6 C s 101 -15.118147 4 C s
130 14.986401 5 C s 162 -9.055581 6 C pz
198 -9.039367 8 C s 43 7.118846 2 C s
14 -6.629755 1 O s 132 6.491616 5 C py
103 -6.379934 4 C py 161 -6.143514 6 C py
Vector 102 Occ=0.000000D+00 E= 3.854710D-01
MO Center= -4.9D-04, -5.4D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.328551 4 C s 159 -27.003019 6 C s
285 19.362922 11 N s 131 15.925877 5 C px
130 -14.611214 5 C s 102 13.834500 4 C px
198 -13.105006 8 C s 14 -12.302084 1 O s
256 12.237627 10 O s 43 11.764257 2 C s
Vector 103 Occ=0.000000D+00 E= 3.880271D-01
MO Center= -2.8D-01, 4.6D-02, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.819067 2 C s 14 -13.380248 1 O s
256 -11.465809 10 O s 101 -7.789277 4 C s
198 5.951085 8 C s 303 5.850781 12 H s
46 -5.178550 2 C pz 126 -4.793464 5 C s
162 -4.402386 6 C pz 45 -4.229675 2 C py
Vector 104 Occ=0.000000D+00 E= 4.002961D-01
MO Center= 2.2D-01, -2.2D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.657146 4 C s 198 -23.079231 8 C s
159 -19.394837 6 C s 285 15.156348 11 N s
131 12.821909 5 C px 43 -11.729190 2 C s
161 -9.009019 6 C py 102 8.690078 4 C px
227 8.490954 9 O s 200 -6.635078 8 C py
Vector 105 Occ=0.000000D+00 E= 4.172277D-01
MO Center= 4.6D-01, -6.0D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.366528 2 C s 285 -15.277708 11 N s
101 -11.352619 4 C s 160 9.641900 6 C px
14 -8.256846 1 O s 256 7.447134 10 O s
199 -5.243592 8 C px 46 -4.741396 2 C pz
198 -4.640920 8 C s 104 -4.388588 4 C pz
Vector 106 Occ=0.000000D+00 E= 4.330774D-01
MO Center= -4.8D-01, 3.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.707999 2 C s 198 -10.199439 8 C s
39 9.054321 2 C s 101 7.316452 4 C s
72 -7.057540 3 O s 227 6.966809 9 O s
132 -5.453536 5 C py 131 4.883371 5 C px
102 4.363509 4 C px 162 4.282681 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.424121D-01
MO Center= -6.7D-01, 7.0D-01, 8.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.019016 8 C s 130 -11.658953 5 C s
159 -10.283798 6 C s 103 8.627320 4 C py
161 6.590878 6 C py 162 6.106585 6 C pz
314 -5.005311 13 H s 72 4.932760 3 O s
133 -4.936437 5 C pz 97 3.905228 4 C s
Vector 108 Occ=0.000000D+00 E= 4.571126D-01
MO Center= -1.1D-01, 3.2D-01, -5.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.734759 8 C s 159 -21.865514 6 C s
101 17.704994 4 C s 130 -16.951522 5 C s
97 8.506138 4 C s 200 7.487034 8 C py
227 -7.518235 9 O s 131 7.289346 5 C px
194 6.558738 8 C s 43 5.347896 2 C s
Vector 109 Occ=0.000000D+00 E= 4.673215D-01
MO Center= 3.6D-01, 5.8D-01, -3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.598420 4 C s 159 -13.449890 6 C s
126 -6.890896 5 C s 43 6.677216 2 C s
97 6.681186 4 C s 14 -6.215348 1 O s
130 -6.190129 5 C s 131 5.472996 5 C px
256 5.132021 10 O s 132 -5.049464 5 C py
Vector 110 Occ=0.000000D+00 E= 4.792843D-01
MO Center= -3.3D-01, 3.9D-01, -7.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.565435 2 C s 101 -10.058865 4 C s
198 9.967506 8 C s 155 9.220948 6 C s
39 7.919448 2 C s 14 -7.275885 1 O s
285 -6.263558 11 N s 227 -5.434490 9 O s
161 4.400876 6 C py 133 -4.200416 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.813814D-01
MO Center= 7.3D-02, 1.2D-01, -4.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.348210 8 C s 101 -8.063295 4 C s
227 -7.995036 9 O s 194 6.710795 8 C s
130 -5.920814 5 C s 162 -4.829262 6 C pz
103 4.669934 4 C py 43 4.164437 2 C s
155 -4.063323 6 C s 324 3.188089 14 H s
Vector 112 Occ=0.000000D+00 E= 4.916199D-01
MO Center= 3.1D-01, 5.7D-01, -3.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.890772 4 C s 43 -10.345559 2 C s
159 -8.825641 6 C s 133 7.769368 5 C pz
126 -6.009058 5 C s 97 4.767415 4 C s
344 4.740148 16 H s 161 -4.299987 6 C py
162 4.024766 6 C pz 131 3.894691 5 C px
Vector 113 Occ=0.000000D+00 E= 5.089763D-01
MO Center= 3.1D-02, -1.4D-01, -6.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.020171 8 C s 159 -14.971369 6 C s
130 -14.517933 5 C s 194 8.904939 8 C s
227 -7.724370 9 O s 161 7.433438 6 C py
101 6.447899 4 C s 285 5.490233 11 N s
200 5.407610 8 C py 256 -4.673473 10 O s
center of mass
--------------
x = -0.13383931 y = -0.01711698 z = 0.08166240
moments of inertia (a.u.)
------------------
1491.135242050579 549.740731226105 441.063794490607
549.740731226105 1571.806759524051 -311.233818534414
441.063794490607 -311.233818534414 2271.054264901784
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 2.923878 3.508693 3.508693 -4.093508
1 0 1 0 0.225321 -0.820786 -0.820786 1.866893
1 0 0 1 -1.413530 -1.986461 -1.986461 2.559392
2 2 0 0 -40.698718 -342.954877 -342.954877 645.211036
2 1 1 0 5.669262 142.138746 142.138746 -278.608231
2 1 0 1 7.132848 115.197753 115.197753 -223.262657
2 0 2 0 -57.248385 -313.899248 -313.899248 570.550112
2 0 1 1 -8.366669 -78.070441 -78.070441 147.774213
2 0 0 2 -47.334952 -132.029872 -132.029872 216.724793
Task times cpu: 61.1s wall: 61.7s
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: 2.18e+04 2.18e+04 1.49e+07 3.03e+05 1.44e+06 0 0 1.30e+05
number of processes/call 1.22e+00 3.37e+00 1.05e+00 0.00e+00 0.00e+00
bytes total: 8.72e+10 3.17e+09 8.60e+09 0.00e+00 0.00e+00 1.04e+06
bytes remote: 7.72e+10 2.11e+09 7.43e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 3875328 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 26 55
current total bytes 0 0
maximum total bytes 133176 49369480
maximum total K-bytes 134 49370
maximum total M-bytes 1 50
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: 5474.3s wall: 5534.7s
##################### 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.